GTPase KRas
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein homooligomer Homooligomer Protein × 6 PDB declaration: hexameric（6） Consistent with protein copy count | Chain A； UniProt 1–168 Chain B； UniProt 1–169 Chain C； UniProt 1–168 Chain D； UniProt 1–168 Chain E； UniProt 1–169 Chain F； UniProt 1–168 | Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H | MG MAGNESIUM ION × 6 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 6 D2Z 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium × 3 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate | Resolution 1.97 Å R-free 0.207 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 6FA1 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 10JT CRYSTAL STRUCTURE OF KIRSTEN RAT SARCOMA G12C COMPLEXED WITH GMPPNP AND COVALENTLY BOUND TO 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{ [(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d] pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one Deposited 2026-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1C5K 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100 MM HEPES, pH 7.5, 30% (w/v) PEG 4000, 200 MM calcium chloride dihyrate
|
Resolution 1.49 Å R-free 0.227 |
| 10JT CRYSTAL STRUCTURE OF KIRSTEN RAT SARCOMA G12C COMPLEXED WITH GMPPNP AND COVALENTLY BOUND TO 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{ [(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d] pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one Deposited 2026-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1C5K 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；100 MM HEPES, pH 7.5, 30% (w/v) PEG 4000, 200 MM calcium chloride dihyrate
|
Resolution 1.49 Å R-free 0.227 |
| 10NU Structure of kRas G12C bound to Inhibitor 13ab Deposited 2026-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C; C51S; C80L; C118S | CA CALCIUM ION × 2 A1C6Y 1-((2R,5S)-4-((S)-6-chloro-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one × 1 GOL GLYCEROL × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；25-29% PEG4000, 0.2 M CaCl2, 0.1 M Tris pH 8.5
|
Resolution 1.50 Å R-free 0.269 |
| 10NU Structure of kRas G12C bound to Inhibitor 13ab Deposited 2026-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C; C51S; C80L; C118S | CA CALCIUM ION × 2 A1C6Y 1-((2R,5S)-4-((S)-6-chloro-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazolin-4-yl)-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one × 1 GOL GLYCEROL × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；25-29% PEG4000, 0.2 M CaCl2, 0.1 M Tris pH 8.5
|
Resolution 1.50 Å R-free 0.269 |
| 10NV Structure of kRas G12C Bound to Inhibitor 13ba Deposited 2026-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C; C51S; C80L; C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1C60 4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazoline-6-carbonitrile × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；25-29% PEG4000, 0.2 M CaCl2, 0.1 M Tris pH 8.5
|
Resolution 1.52 Å R-free 0.203 |
| 10NV Structure of kRas G12C Bound to Inhibitor 13ba Deposited 2026-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C; C51S; C80L; C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1C60 4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-(1,6-dimethyl-1H-indazol-7-yl)-8-fluoro-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)quinazoline-6-carbonitrile × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；25-29% PEG4000, 0.2 M CaCl2, 0.1 M Tris pH 8.5
|
Resolution 1.52 Å R-free 0.203 |
| 11QE Crystal structure of GDP-bound KRAS G12D/I55E: Suppressing G12D oncogenicity via second-site I55E mutation Deposited 2026-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, I55E | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M (NH4)2SO4; 0.2 K Acetate
|
Resolution 1.23 Å R-free 0.203 |
| 1D8D CO-CRYSTAL STRUCTURE OF RAT PROTEIN FARNESYLTRANSFERASE COMPLEXED WITH A K-RAS4B PEPTIDE SUBSTRATE AND FPP ANALOG AT 2.0A RESOLUTION Deposited 1999-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain P
178–188（11 aa）
|
Not recorded | ZN ZINC ION × 1 ACT ACETATE ION × 4 FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.7；290 K；Peg 8000, ammonium acetate, DTT, pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.00 Å R-free 0.200 |
| 1D8E Zinc-depleted FTase complexed with K-RAS4B peptide substrate and FPP analog. Deposited 1999-10-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain P
178–188（11 aa）
|
Not recorded | ACT ACETATE ION × 1 FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.7；290 K；Peg 8000, ammonium acetate, DTT , pH 5.7, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 3.00 Å R-free 0.249 |
| 24HR Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP6252 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 7 FMT FORMIC ACID × 9 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4.0M Sodium formate
|
Resolution 2.07 Å R-free 0.270 |
| 24HR Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP6252 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 4 FMT FORMIC ACID × 9 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4.0M Sodium formate
|
Resolution 2.07 Å R-free 0.270 |
| 24HR Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP6252 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 FMT FORMIC ACID × 4 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4.0M Sodium formate
|
Resolution 2.07 Å R-free 0.270 |
| 24HR Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP6252 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；4.0M Sodium formate
|
Resolution 2.07 Å R-free 0.270 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 3 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain F
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HS Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP4959 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain H
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；60.0% v/v Tacsimate
|
Resolution 2.53 Å R-free 0.290 |
| 24HT Human KRAS G12D (GDP-bound) in complex with macrocyclic peptide inhibitor AP2527 Deposited 2026-03-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 6 ACY ACETIC ACID × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.6；293 K；0.1M Sodium acetate trihydrate (pH 4.6), 8.0 %w/v Polyethylene glycol 4000
|
Resolution 1.70 Å R-free 0.239 |
| 2MSC NMR data-driven model of GTPase KRas-GDP tethered to a lipid-bilayer nanodisc Deposited 2014-07-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
1–185（185 aa）
Fragment：UNP residues 1-185
|
Not recorded | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 0.105；Pressure ambient
NMR sample composition
20 mM TRIS-1, 100 mM sodium chloride-2, 2 mM TCEP-3, 5 mM MgCl2-4, 0.6 mM U-15N, Ile C-delta-13C K-Ras-5, 0.6 mM membrane scaffold protein-6, 0.6 mM GUANOSINE-5'-DIPHOSPHATE-7, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-8, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-9, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-10, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
20 mM TRIS-11, 100 mM sodium chloride-12, 2 mM TCEP-13, 5 mM Magnesium-14, 0.6 mM U-15N, Ile C-delta-13C K-Ras-15, 0.6 mM membrane scaffold protein-16, 0.6 mM GUANOSINE-5'-DIPHOSPHATE-17, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-18, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-19, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-20, 0.65 mM 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N-diethylenetriaminepentaacetic acid (gadolinium salt)-21, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2MSD NMR data-driven model of GTPase KRas-GNP tethered to a lipid-bilayer nanodisc Deposited 2014-07-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
1–185（185 aa）
Fragment：UNP RESIDUES 1-185
|
Not recorded | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 0.105；Pressure ambient
NMR sample composition
0.6 mM U-15N, Ile C-delta-13C K-Ras-1, 0.6 mM membrane scaffold protein-2, 20 mM TRIS-3, 100 mM sodium chloride-4, 2 mM TCEP-5, 0.6 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-6, 5 mM Magnesium-7, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-8, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-9, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-10, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.6 mM U-15N, Ile C-delta-13C K-Ras-11, 0.6 mM membrane scaffold protein-12, 20 mM TRIS-13, 100 mM sodium chloride-14, 5 mM Magnesium-15, 0.6 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-16, 2 mM TCEP-17, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-18, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-19, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-20, 0.65 mM 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N-diethylenetriaminepentaacetic acid (gadolinium salt)-21, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2MSE NMR data-driven model of GTPase KRas-GNP:ARafRBD complex tethered to a lipid-bilayer nanodisc Deposited 2014-07-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
1–185（185 aa）
Fragment：UNP residues 1-185
|
Not recorded | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 0.105；Pressure ambient
NMR sample composition
0.6 mM U-15N, Ile C-delta-13C K-Ras-1, 0.6 mM membrane scaffold protein-2, 0.7 mM A-RafRBD-3, 100 mM sodium chloride-4, 5 mM Magnesium-5, 20 mM TRIS-6, 2 mM TCEP-7, 0.6 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-8, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-9, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-10, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-11, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.7 mM K-Ras-12, 0.7 mM membrane scaffold protein-13, 0.6 mM U-15N, Ile C-delta-13C A-RafRBD-14, 5 mM Magnesium-15, 20 mM TRIS-16, 100 mM sodium chloride-17, 2 mM TCEP-18, 0.7 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-19, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-20, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-21, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-22, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.6 mM U-15N, Ile C-delta-13C K-Ras-23, 0.7 mM A-RafRBD-24, 0.6 mM membrane scaffold protein-25, 20 mM TRIS-26, 100 mM sodium chloride-27, 5 mM Magnesium-28, 2 mM TCEP-29, 0.6 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-30, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-31, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-32, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-33, 0.65 mM 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N-diethylenetriaminepentaacetic acid (gadolinium salt)-34, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.7 mM K-Ras-35, 0.6 mM U-15N, Ile C-delta-13C A-RafRBD-36, 0.7 mM membrane scaffold protein-37, 20 mM TRIS-38, 100 mM sodium chloride-39, 5 mM Magnesium-40, 2 mM TCEP-41, 0.7 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER-42, 18.75 mM 1,2-dioleoyl-sn-glycero-3-phosphocholine-43, 5 mM 1,2-dioleoyl-sn-glycero-3-phospho-L-serine-44, 1.25 mM 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine-N-[4-(p-maleimidomethyl)cyclohexane-carboxamide]-45, 0.65 mM 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N-diethylenetriaminepentaacetic acid (gadolinium salt)-46, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 3GFT Human K-Ras (Q61H) in complex with a GTP analogue Deposited 2009-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：Isoform 2, residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 UNX UNKNOWN LIGAND × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.5；291 K；20% PEG 3350, 0.2M Lithium citrate, pH 4.5, VAPOR DIFFUSION, temperature 291K
|
Resolution 2.27 Å R-free 0.267 |
| 3GFT Human K-Ras (Q61H) in complex with a GTP analogue Deposited 2009-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：Isoform 2, residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.5；291 K；20% PEG 3350, 0.2M Lithium citrate, pH 4.5, VAPOR DIFFUSION, temperature 291K
|
Resolution 2.27 Å R-free 0.267 |
| 3GFT Human K-Ras (Q61H) in complex with a GTP analogue Deposited 2009-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：Isoform 2, residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.5；291 K；20% PEG 3350, 0.2M Lithium citrate, pH 4.5, VAPOR DIFFUSION, temperature 291K
|
Resolution 2.27 Å R-free 0.267 |
| 3GFT Human K-Ras (Q61H) in complex with a GTP analogue Deposited 2009-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
Fragment：Isoform 2, residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.5；291 K；20% PEG 3350, 0.2M Lithium citrate, pH 4.5, VAPOR DIFFUSION, temperature 291K
|
Resolution 2.27 Å R-free 0.267 |
| 3GFT Human K-Ras (Q61H) in complex with a GTP analogue Deposited 2009-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–169（169 aa）
Fragment：Isoform 2, residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.5；291 K；20% PEG 3350, 0.2M Lithium citrate, pH 4.5, VAPOR DIFFUSION, temperature 291K
|
Resolution 2.27 Å R-free 0.267 |
| 3GFT Human K-Ras (Q61H) in complex with a GTP analogue Deposited 2009-02-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–169（169 aa）
Fragment：Isoform 2, residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.5；291 K；20% PEG 3350, 0.2M Lithium citrate, pH 4.5, VAPOR DIFFUSION, temperature 291K
|
Resolution 2.27 Å R-free 0.267 |
| 4DSN Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity Deposited 2012-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–188（187 aa）
|
Mutation：G12D | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2 uL + 0.2 uL drops containing 40 mg/mL KRas, 0.1 M TrisCl, 25% polyethylene glycol 4000, 0.2 M NaOAc, 2% benzamidine-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.03 Å R-free 0.206 |
| 4DSO Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity Deposited 2012-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–188（187 aa）
|
Mutation：G12D | GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 MG MAGNESIUM ION × 1 BEN BENZAMIDINE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2 uL + 0.2 uL drops containing 40 mg/mL KRas, 0.1 M TrisCl, 25% polyethylene glycol 4000, 0.2 M NaOAc, 2% benzamidine-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.85 Å R-free 0.207 |
| 4DST Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity Deposited 2012-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–188（187 aa）
|
Mutation：G12D | 9LI 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 2 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 1 DMS DIMETHYL SULFOXIDE × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2 uL + 0.2 uL drops containing 40 mg/mL KRas, 0.1 M TrisCl, 25% polyethylene glycol 4000, 0.2 M NaOAc, 2% benzamidine-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.30 Å R-free 0.209 |
| 4DSU Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity Deposited 2012-02-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–188（187 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 BZI BENZIMIDAZOLE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.2 uL + 0.2 uL drops containing 40 mg/mL KRas, 0.1 M TrisCl, 25% polyethylene glycol 4000, 0.2 M NaOAc, 2% benzamidine-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.70 Å R-free 0.203 |
| 4EPR Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation. Deposited 2012-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.5；291 K；30% PEG4000, 0.1 M sodium phosphate, 0.2 M Li2SO4, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.00 Å R-free 0.253 |
| 4EPT Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation Deposited 2012-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：Catalytic
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 0QW (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；30% PEG8000, 0.1 M MES, 0.2 M sodium acetate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 2.00 Å R-free 0.274 |
| 4EPV Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation Deposited 2012-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 0QX 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；291 K；25% PEG1500, 0.1 M MMT, pH 4, VAPOR DIFFUSION, HANGING DROP, temperature 291K
|
Resolution 1.35 Å R-free 0.194 |
| 4EPW Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation Deposited 2012-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：Catalytic
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 0QV (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；32% PEG1500, 0.7% 1-Butanol, pH 6.1-8.7, VAPOR DIFFUSION, SITTING DROP, temperature 291K
|
Resolution 1.70 Å R-free 0.240 |
| 4EPX Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation Deposited 2012-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 0QR N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；291 K；28% PEG8000, 0.1 M sodium acetate, 5% DMSO, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
|
Resolution 1.76 Å R-free 0.201 |
| 4EPY Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-mediated Activation Deposited 2012-04-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 0QY N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4；291 K；28% PEG4000, 0.1 M MMT, 0.2 M ammonium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 291K
|
Resolution 1.80 Å R-free 0.199 |
| 4L8G Crystal Structure of K-Ras G12C, GDP-bound Deposited 2013-06-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；21% PEG3350, 0.2M CaCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.52 Å R-free 0.180 |
| 4LDJ Crystal Structure of a GDP-bound G12C Oncogenic Mutant of Human GTPase KRas Deposited 2013-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 28% PEG 3350, Vapor Diffusion, Hanging Drop, temperature 293K, VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.15 Å R-free 0.162 |
| 4LPK Crystal Structure of K-Ras WT, GDP-bound Deposited 2013-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；19% PEG3350, 0.2M CaCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.192 |
| 4LPK Crystal Structure of K-Ras WT, GDP-bound Deposited 2013-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；19% PEG3350, 0.2M CaCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.50 Å R-free 0.192 |
| 4LRW Crystal Structure of K-Ras G12C (cysteine-light), GDP-bound Deposited 2013-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 4 GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；30% PEG4000, 0.2M MgSO4, 0.1M TRIS, pH 8.0, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.15 Å R-free 0.204 |
| 4LRW Crystal Structure of K-Ras G12C (cysteine-light), GDP-bound Deposited 2013-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；30% PEG4000, 0.2M MgSO4, 0.1M TRIS, pH 8.0, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.15 Å R-free 0.204 |
| 4LRW Crystal Structure of K-Ras G12C (cysteine-light), GDP-bound Deposited 2013-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；30% PEG4000, 0.2M MgSO4, 0.1M TRIS, pH 8.0, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.15 Å R-free 0.204 |
| 4LUC Crystal Structure of small molecule disulfide 6 bound to K-Ras G12C Deposited 2013-07-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | CA CALCIUM ION × 4 20G N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；25% PEG8000, 0.1M CaCl2, 0.1M TRIS, pH 7.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.29 Å R-free 0.169 |
| 4LV6 Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C Deposited 2013-07-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | CA CALCIUM ION × 4 20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；22% PEG8000, 0.1M CaCl2, 0.1M TRIS, pH 7.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.50 Å R-free 0.187 |
| 4LV6 Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C Deposited 2013-07-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | CA CALCIUM ION × 2 20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；22% PEG8000, 0.1M CaCl2, 0.1M TRIS, pH 7.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.50 Å R-free 0.187 |
| 4LV6 Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C Deposited 2013-07-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | CA CALCIUM ION × 2 20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；22% PEG8000, 0.1M CaCl2, 0.1M TRIS, pH 7.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.50 Å R-free 0.187 |
| 4LYF Crystal Structure of small molecule vinylsulfonamide 8 covalently bound to K-Ras G12C Deposited 2013-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 3 21C N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.57 Å R-free 0.192 |
| 4LYH Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C Deposited 2013-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | SO4 SULFATE ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 3 21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.9M (NH4)2SO4, 0.2M NaCl, 0.1M Na-cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.37 Å R-free 0.188 |
| 4LYH Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C Deposited 2013-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | SO4 SULFATE ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.9M (NH4)2SO4, 0.2M NaCl, 0.1M Na-cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.37 Å R-free 0.188 |
| 4LYH Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C Deposited 2013-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.9M (NH4)2SO4, 0.2M NaCl, 0.1M Na-cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.37 Å R-free 0.188 |
| 4LYH Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C Deposited 2013-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | SO4 SULFATE ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1.9M (NH4)2SO4, 0.2M NaCl, 0.1M Na-cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.37 Å R-free 0.188 |
| 4LYJ Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C, alternative space group Deposited 2013-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；30% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.93 Å R-free 0.207 |
| 4M1O Crystal Structure of small molecule vinylsulfonamide 7 covalently bound to K-Ras G12C Deposited 2013-08-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.57 Å R-free 0.202 |
| 4M1O Crystal Structure of small molecule vinylsulfonamide 7 covalently bound to K-Ras G12C Deposited 2013-08-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 21J N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.57 Å R-free 0.202 |
| 4M1O Crystal Structure of small molecule vinylsulfonamide 7 covalently bound to K-Ras G12C Deposited 2013-08-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.57 Å R-free 0.202 |
| 4M1S Crystal Structure of small molecule vinylsulfonamide 13 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；32% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.55 Å R-free 0.197 |
| 4M1S Crystal Structure of small molecule vinylsulfonamide 13 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 21K N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；32% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.55 Å R-free 0.197 |
| 4M1S Crystal Structure of small molecule vinylsulfonamide 13 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；32% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.55 Å R-free 0.197 |
| 4M1T Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；30% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.70 Å R-free 0.202 |
| 4M1T Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 21M N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；30% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.70 Å R-free 0.202 |
| 4M1T Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；30% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.70 Å R-free 0.202 |
| 4M1W Crystal Structure of small molecule vinylsulfonamide covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.58 Å R-free 0.190 |
| 4M1W Crystal Structure of small molecule vinylsulfonamide covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | 21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.58 Å R-free 0.190 |
| 4M1W Crystal Structure of small molecule vinylsulfonamide covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | 21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.58 Å R-free 0.190 |
| 4M1Y Crystal Structure of small molecule vinylsulfonamide 15 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.49 Å R-free 0.191 |
| 4M1Y Crystal Structure of small molecule vinylsulfonamide 15 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 21S N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.49 Å R-free 0.191 |
| 4M1Y Crystal Structure of small molecule vinylsulfonamide 15 covalently bound to K-Ras G12C Deposited 2013-08-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；31% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.49 Å R-free 0.191 |
| 4M21 Crystal Structure of small molecule acrylamide 11 covalently bound to K-Ras G12C Deposited 2013-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；29% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.94 Å R-free 0.226 |
| 4M21 Crystal Structure of small molecule acrylamide 11 covalently bound to K-Ras G12C Deposited 2013-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 21Y 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piperazin-1-yl)propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；29% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.94 Å R-free 0.226 |
| 4M21 Crystal Structure of small molecule acrylamide 11 covalently bound to K-Ras G12C Deposited 2013-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；29% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K
|
Resolution 1.94 Å R-free 0.226 |
| 4M22 Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C Deposited 2013-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；31% PEG3000, 0.2M NaCl, 0.1M TRIS, pH 7.0, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.09 Å R-free 0.216 |
| 4M22 Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C Deposited 2013-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 22C 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；31% PEG3000, 0.2M NaCl, 0.1M TRIS, pH 7.0, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.09 Å R-free 0.216 |
| 4M22 Crystal Structure of small molecule acrylamide 16 covalently bound to K-Ras G12C Deposited 2013-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 22C 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；31% PEG3000, 0.2M NaCl, 0.1M TRIS, pH 7.0, vapor diffusion, hanging drop, temperature 293K
|
Resolution 2.09 Å R-free 0.216 |
| 4NMM Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor Deposited 2013-11-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12C | MG MAGNESIUM ION × 1 Y9Z 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 4；277 K；0.2M MMT pH4.0, 28% PEG 6,000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.89 Å R-free 0.237 |
| 4OBE Crystal Structure of GDP-bound Human KRas Deposited 2014-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 26% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.24 Å R-free 0.169 |
| 4OBE Crystal Structure of GDP-bound Human KRas Deposited 2014-01-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 26% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.24 Å R-free 0.169 |
| 4PZY Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Mutation：G12V, Q70C, C118S Mutation：G12V, Q70C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 2XR 2-chloro-1-(1H-indol-3-yl)ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；30% PEG MME 2000, 0.1M KSCN, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.88 Å R-free 0.238 |
| 4PZY Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, Q70C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；30% PEG MME 2000, 0.1M KSCN, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.88 Å R-free 0.238 |
| 4PZY Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12V, Q70C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 2XR 2-chloro-1-(1H-indol-3-yl)ethanone × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；30% PEG MME 2000, 0.1M KSCN, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.88 Å R-free 0.238 |
| 4PZZ Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, S39C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 2XO 1H-benzimidazol-2-ylmethanethiol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；24% PEG 4000, 0.1 M MMT pH 4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.40 Å R-free 0.156 |
| 4Q01 Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, S39C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 2XH naphthalene-1-thiol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；22% PEG 4000, 0.1 M sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.29 Å R-free 0.213 |
| 4Q01 Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12V, S39C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 2XH naphthalene-1-thiol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；22% PEG 4000, 0.1 M sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.29 Å R-free 0.213 |
| 4Q02 Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, S39C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 2XG 3,4-difluorobenzenethiol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；28% PEG 4000, 0.1 M sodium acetate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.70 Å R-free 0.196 |
| 4Q03 Second-site screening of K-Ras in the presence of covalently attached first-site ligands Deposited 2014-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, S39C, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 2XE 4-bromobenzenethiol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；24% PEG 4000, 0.1 M MMT, pH4.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.20 Å R-free 0.188 |
| 4QL3 Crystal Structure of a GDP-bound G12R Oncogenic Mutant of Human GTPase KRas Deposited 2014-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12R | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 28% PEG 3,350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 1.04 Å R-free 0.162 |
| 4TQ9 Crystal Structure of a GDP-bound G12V Oncogenic Mutant of Human GTPase KRas Deposited 2014-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.49 Å R-free 0.194 |
| 4TQ9 Crystal Structure of a GDP-bound G12V Oncogenic Mutant of Human GTPase KRas Deposited 2014-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.49 Å R-free 0.194 |
| 4TQA Crystal Structure of a GDP-bound G13D Oncogenic Mutant of Human GTPase KRas Deposited 2014-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
Fragment：UNP residues 1-168
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 26% PEG 3,350
|
Resolution 1.13 Å R-free 0.169 |
| 4TQA Crystal Structure of a GDP-bound G13D Oncogenic Mutant of Human GTPase KRas Deposited 2014-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
Fragment：UNP residues 1-168
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；0.2M Sodium Acetate pH4.5, 0.1M Tris pH 8.5, 26% PEG 3,350
|
Resolution 1.13 Å R-free 0.169 |
| 4WA7 Crystal Structure of a GDP-bound Q61L Oncogenic Mutant of Human GT- Pase KRas Deposited 2014-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：Q61L | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；293 K；0.1M MMT pH 4.0, 24% PEG6000
|
Resolution 1.99 Å R-free 0.233 |
| 5F2E Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C Deposited 2015-12-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：GTPase domain
|
Mutation：G12C, C51S, C80L, C118S, R151G, E153D, Q165K, Y166H, R167K, L168E | MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 5UT 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one × 1 GLY GLYCINE × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 10.5；293 K；2.2 M 3:2 NaH2PO4/K2HPO4, 0.2 M Li2SO4, 0.1 M glycine pH=10.5
|
Resolution 1.40 Å R-free 0.176 |
| 5KYK Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs Deposited 2016-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
Fragment：UNP residues 1-168
|
Not recorded | 6ZD 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；Protein was purified in buffer: 20 mM Hepes pH 8.0, 150 mM NaCl, 5 mM MgCl2 and 0.5 mM DTT. Crystals grew in five days at room temperature from hanging vapor diffusion drops with following condition: 0.1 M Citric acid pH 4.0, 20% PEG 3350. Crystals were cryoprotected in mother liquid with 40% PEG 3350 and flash frozen in liquid nitrogen.
|
Resolution 2.70 Å R-free 0.314 |
| 5KYK Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs Deposited 2016-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
Fragment：UNP residues 1-168
|
Not recorded | 6ZD 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；Protein was purified in buffer: 20 mM Hepes pH 8.0, 150 mM NaCl, 5 mM MgCl2 and 0.5 mM DTT. Crystals grew in five days at room temperature from hanging vapor diffusion drops with following condition: 0.1 M Citric acid pH 4.0, 20% PEG 3350. Crystals were cryoprotected in mother liquid with 40% PEG 3350 and flash frozen in liquid nitrogen.
|
Resolution 2.70 Å R-free 0.314 |
| 5KYK Covalent GTP-competitive inhibitors of KRAS G12C: Guanosine bisphosphonate Analogs Deposited 2016-07-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
Fragment：UNP residues 1-168
|
Not recorded | 6ZD 5'-O-[(R)-[({2-[(chloroacetyl)amino]ethyl}sulfamoyl)methyl](hydroxy)phosphoryl]guanosine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；Protein was purified in buffer: 20 mM Hepes pH 8.0, 150 mM NaCl, 5 mM MgCl2 and 0.5 mM DTT. Crystals grew in five days at room temperature from hanging vapor diffusion drops with following condition: 0.1 M Citric acid pH 4.0, 20% PEG 3350. Crystals were cryoprotected in mother liquid with 40% PEG 3350 and flash frozen in liquid nitrogen.
|
Resolution 2.70 Å R-free 0.314 |
| 5MLA Crystal structure of human RAS in complex with darpin K55 Deposited 2016-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；18% PEG8000, 200mM Calcium Acetate, 100mM Sodium Cacodylate pH6.5
|
Resolution 2.19 Å R-free 0.229 |
| 5MLB Crystal structure of human RAS in complex with darpin K27 Deposited 2016-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% PEGMME 2000, 299mM Calcium Acetate, 100mM Sodium Cacodylate pH 6.5
|
Resolution 3.22 Å R-free 0.235 |
| 5MLB Crystal structure of human RAS in complex with darpin K27 Deposited 2016-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% PEGMME 2000, 299mM Calcium Acetate, 100mM Sodium Cacodylate pH 6.5
|
Resolution 3.22 Å R-free 0.235 |
| 5MLB Crystal structure of human RAS in complex with darpin K27 Deposited 2016-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% PEGMME 2000, 299mM Calcium Acetate, 100mM Sodium Cacodylate pH 6.5
|
Resolution 3.22 Å R-free 0.235 |
| 5MLB Crystal structure of human RAS in complex with darpin K27 Deposited 2016-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；30% PEGMME 2000, 299mM Calcium Acetate, 100mM Sodium Cacodylate pH 6.5
|
Resolution 3.22 Å R-free 0.235 |
| 5O2S Human KRAS in complex with darpin K27 Deposited 2017-05-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% (w/v) PEG-MME 2000, 200mM ammonium sulphate, 100mM sodium citrate pH 5.6
|
Resolution 3.22 Å R-free 0.235 |
| 5O2S Human KRAS in complex with darpin K27 Deposited 2017-05-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% (w/v) PEG-MME 2000, 200mM ammonium sulphate, 100mM sodium citrate pH 5.6
|
Resolution 3.22 Å R-free 0.235 |
| 5O2S Human KRAS in complex with darpin K27 Deposited 2017-05-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% (w/v) PEG-MME 2000, 200mM ammonium sulphate, 100mM sodium citrate pH 5.6
|
Resolution 3.22 Å R-free 0.235 |
| 5O2S Human KRAS in complex with darpin K27 Deposited 2017-05-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% (w/v) PEG-MME 2000, 200mM ammonium sulphate, 100mM sodium citrate pH 5.6
|
Resolution 3.22 Å R-free 0.235 |
| 5O2T Human KRAS in complex with darpin K27 Deposited 2017-05-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；18% (w/v) PEG8000, 200mM calcium acetate, 100mM sodium cacodylate pH 6.5
|
Resolution 2.19 Å R-free 0.229 |
| 5OCG Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. Deposited 2017-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–188（187 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 9R5 [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine × 1 GOL GLYCEROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M TrisCl pH 8.0, 0.2 M NaOAc and 30-36 % PEG 4000
|
Resolution 1.48 Å R-free 0.204 |
| 5OCO Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. Deposited 2017-07-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
Chain C
1–169（169 aa）
Chain D
1–169（169 aa）
Chain E
1–169（169 aa）
Chain F
1–169（169 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 6 9RK ~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide × 5 PEG DI(HYDROXYETHYL)ETHER × 1 MG MAGNESIUM ION × 6 CIT CITRIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；8-15% w/v Polyethylene Glycol 3350 and 0.2 M lithium citrate
|
Resolution 1.66 Å R-free 0.205 |
| 5OCT Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method. Deposited 2017-07-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
Chain C
1–169（169 aa）
Chain D
1–169（169 aa）
Chain E
1–169（169 aa）
Chain F
1–169（169 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 6 9R5 [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine × 9 PEG DI(HYDROXYETHYL)ETHER × 1 MG MAGNESIUM ION × 6 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；8-15% w/v PEG 3350 and 0.2 M lithium citrate
|
Resolution 2.07 Å R-free 0.218 |
| 5TAR Crystal structure of farnesylated and methylated kras4b in complex with PDE-delta (crystal form II - with ordered hypervariable region) Deposited 2016-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–185（184 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | FAR FARNESYL × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M HEPES:NaOH pH 7.5 and 2 M ammonium sulfate
|
Resolution 1.90 Å R-free 0.266 |
| 5TB5 Crystal structure of full-length farnesylated and methylated KRAS4b in complex with PDE-delta (crystal form I - with partially disordered hypervariable region) Deposited 2016-09-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–185（184 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | FAR FARNESYL × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M citrate pH 5.0 and 20% w/v PEG 6000
|
Resolution 2.00 Å R-free 0.248 |
| 5TB5 Crystal structure of full-length farnesylated and methylated KRAS4b in complex with PDE-delta (crystal form I - with partially disordered hypervariable region) Deposited 2016-09-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
2–185（184 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | FAR FARNESYL × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M citrate pH 5.0 and 20% w/v PEG 6000
|
Resolution 2.00 Å R-free 0.248 |
| 5UFE Wild-type K-Ras(GNP)/R11.1.6 complex Deposited 2017-01-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
Fragment：UNP residues 1-166
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 CA CALCIUM ION × 3 CD CADMIUM ION × 4 CL CHLORIDE ION × 3 MG MAGNESIUM ION × 1 CO COBALT (II) ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；calcium chloride, cadmium chloride, cobalt(II)chloride, PEG 3350
|
Resolution 2.30 Å R-free 0.241 |
| 5UFQ K-RasG12D(GNP)/R11.1.6 complex Deposited 2017-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–166（166 aa）
Fragment：UNP residues 1-166
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 CA CALCIUM ION × 1 CD CADMIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；calcium chloride, cadmium chloride, cobalt(II) chloride hexahydrate, PEG 3350
|
Resolution 2.20 Å R-free 0.263 |
| 5UFQ K-RasG12D(GNP)/R11.1.6 complex Deposited 2017-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
Fragment：UNP residues 1-166
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 CA CALCIUM ION × 1 CD CADMIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；calcium chloride, cadmium chloride, cobalt(II) chloride hexahydrate, PEG 3350
|
Resolution 2.20 Å R-free 0.263 |
| 5UFQ K-RasG12D(GNP)/R11.1.6 complex Deposited 2017-01-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–166（166 aa）
Fragment：UNP residues 1-166
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 CA CALCIUM ION × 1 CD CADMIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；calcium chloride, cadmium chloride, cobalt(II) chloride hexahydrate, PEG 3350
|
Resolution 2.20 Å R-free 0.263 |
| 5UK9 Wild-type K-Ras(GCP) pH 6.5 Deposited 2017-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；ammonium sulfate, sodium cacodylate, PEG 8000
|
Resolution 1.89 Å R-free 0.206 |
| 5UK9 Wild-type K-Ras(GCP) pH 6.5 Deposited 2017-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–166（166 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；ammonium sulfate, sodium cacodylate, PEG 8000
|
Resolution 1.89 Å R-free 0.206 |
| 5UQW Crystal structure of human KRAS G12V mutant in complex with GDP Deposited 2017-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12V | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 6.5
|
Resolution 1.50 Å R-free 0.153 |
| 5UQW Crystal structure of human KRAS G12V mutant in complex with GDP Deposited 2017-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12V | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 6.5
|
Resolution 1.50 Å R-free 0.153 |
| 5US4 Crystal structure of human KRAS G12D mutant in complex with GDP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.1；293 K；0.2 M sodium phosphate dibasic, 20% w/v PEG3350, pH 9.1
|
Resolution 1.83 Å R-free 0.201 |
| 5US4 Crystal structure of human KRAS G12D mutant in complex with GDP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.1；293 K；0.2 M sodium phosphate dibasic, 20% w/v PEG3350, pH 9.1
|
Resolution 1.83 Å R-free 0.201 |
| 5USJ Crystal Structure of human KRAS G12D mutant in complex with GDPNP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 5.5
|
Resolution 1.94 Å R-free 0.238 |
| 5USJ Crystal Structure of human KRAS G12D mutant in complex with GDPNP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 5.5
|
Resolution 1.94 Å R-free 0.238 |
| 5USJ Crystal Structure of human KRAS G12D mutant in complex with GDPNP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 5.5
|
Resolution 1.94 Å R-free 0.238 |
| 5USJ Crystal Structure of human KRAS G12D mutant in complex with GDPNP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 5.5
|
Resolution 1.94 Å R-free 0.238 |
| 5USJ Crystal Structure of human KRAS G12D mutant in complex with GDPNP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 5.5
|
Resolution 1.94 Å R-free 0.238 |
| 5USJ Crystal Structure of human KRAS G12D mutant in complex with GDPNP Deposited 2017-02-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1 M Bis-Tris, 25% w/v PEG3350, pH 5.5
|
Resolution 1.94 Å R-free 0.238 |
| 5V6S Crystal structure of small molecule acrylamide 1 covalently bound to K-Ras G12C Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C/C51S/C80L/C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 8YD 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；25% PEG 8000, 0.1M Hepes pH 7.5, vapor diffusion, hanging drop, 293K
|
Resolution 1.70 Å R-free 0.203 |
| 5V6V Crystal structure of small molecule aziridine 3 covalently bound to K-Ras G12C Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Mutation：G12C/C51S/C80L/C118S Mutation：G12C/C51S/C80L/C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 2 CA CALCIUM ION × 6 8YA 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；28% PEG 4000, 0.1M Tris pH 8, 0.2M CaCl2, vapor diffusion, hanging drop, 293K
|
Resolution 1.72 Å R-free 0.202 |
| 5V71 KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6.9；277 K；1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9
|
Resolution 2.23 Å R-free 0.228 |
| 5V71 KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6.9；277 K；1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9
|
Resolution 2.23 Å R-free 0.228 |
| 5V71 KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6.9；277 K；1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9
|
Resolution 2.23 Å R-free 0.228 |
| 5V71 KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6.9；277 K；1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9
|
Resolution 2.23 Å R-free 0.228 |
| 5V71 KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6.9；277 K；1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9
|
Resolution 2.23 Å R-free 0.228 |
| 5V71 KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 6.9；277 K；1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9
|
Resolution 2.23 Å R-free 0.228 |
| 5V9L KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 91D N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.1；277 K；1.6M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH7.1
|
Resolution 1.98 Å R-free 0.226 |
| 5V9L KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 91D N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.1；277 K；1.6M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH7.1
|
Resolution 1.98 Å R-free 0.226 |
| 5V9L KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 91D N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.1；277 K；1.6M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH7.1
|
Resolution 1.98 Å R-free 0.226 |
| 5V9O KRAS G12C inhibitor Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 91G N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 9；277 K；0.1M Tris pH9.0, ammonium sulfate 1.6M
|
Resolution 1.56 Å R-free 0.199 |
| 5V9U Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：GTPase domain
|
Mutation：G12C, C51S, C80L, C118S, R151G, E153D, Q165K, Y166H, R167K, L168E | CA CALCIUM ION × 4 91S (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one × 1 GOL GLYCEROL × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；29% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5
|
Resolution 1.38 Å R-free 0.189 |
| 5V9U Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：GTPase domain
|
Mutation：G12C, C51S, C80L, C118S, R151G, E153D, Q165K, Y166H, R167K, L168E | CA CALCIUM ION × 2 91S (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one × 1 GOL GLYCEROL × 3 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；29% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5
|
Resolution 1.38 Å R-free 0.189 |
| 5VBM Crystal Structure of Small Molecule Disulfide 2C07 Bound to K-Ras Cys Light M72C GDP Deposited 2017-03-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：M72C, C51S, C80L, C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 92V 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；33% PEG4000
.1 M Na Citrate (pH 4.6)
.2 M Ammonium Acetate
.22 M KCl (10% Additive of 2.2 M KCL)
|
Resolution 1.49 Å R-free 0.196 |
| 5VP7 Crystal structure of human KRAS G12A mutant in complex with GDP Deposited 2017-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 PGE TRIETHYLENE GLYCOL × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol L-1 sodium acetate, 0.1 mol L-1 Tris pH 8.5, 26% PEG 3,350
|
Resolution 1.70 Å R-free 0.207 |
| 5VP7 Crystal structure of human KRAS G12A mutant in complex with GDP Deposited 2017-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol L-1 sodium acetate, 0.1 mol L-1 Tris pH 8.5, 26% PEG 3,350
|
Resolution 1.70 Å R-free 0.207 |
| 5VPI Crystal structure of human KRAS G12A mutant in complex with GTP Deposited 2017-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.62 Å R-free 0.216 |
| 5VPI Crystal structure of human KRAS G12A mutant in complex with GTP Deposited 2017-05-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.62 Å R-free 0.216 |
| 5VPY Crystal structure of human KRAS G12A mutant in complex with GppNHp Deposited 2017-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | MG MAGNESIUM ION × 1 9GM 2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-dihydro-6H-purin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 2.00 Å R-free 0.233 |
| 5VPY Crystal structure of human KRAS G12A mutant in complex with GppNHp Deposited 2017-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | MG MAGNESIUM ION × 1 9GM 2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-dihydro-6H-purin-6-one × 1 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 2.00 Å R-free 0.233 |
| 5VPZ Crystal structure of human KRAS G12A mutant in complex with GTP-gamma-S Deposited 2017-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | MG MAGNESIUM ION × 1 GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.85 Å R-free 0.234 |
| 5VPZ Crystal structure of human KRAS G12A mutant in complex with GTP-gamma-S Deposited 2017-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | MG MAGNESIUM ION × 1 GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.85 Å R-free 0.234 |
| 5VQ0 Crystal structure of human KRAS G12A mutant in complex with GDP (EDTA soaked) Deposited 2017-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 26% PEG 3,350
|
Resolution 2.30 Å R-free 0.273 |
| 5VQ0 Crystal structure of human KRAS G12A mutant in complex with GDP (EDTA soaked) Deposited 2017-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12A, C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 26% PEG 3,350
|
Resolution 2.30 Å R-free 0.273 |
| 5VQ1 Crystal structure of human KRAS Q61A mutant in complex with GDP Deposited 2017-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：Q61A, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 28% PEG 3,350
|
Resolution 1.78 Å R-free 0.214 |
| 5VQ1 Crystal structure of human KRAS Q61A mutant in complex with GDP Deposited 2017-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：Q61A, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 28% PEG 3,350
|
Resolution 1.78 Å R-free 0.214 |
| 5VQ2 Crystal structure of human WT-KRAS in complex with GTP Deposited 2017-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 28% PEG 3,350
|
Resolution 1.96 Å R-free 0.231 |
| 5VQ2 Crystal structure of human WT-KRAS in complex with GTP Deposited 2017-05-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 28% PEG 3,350
|
Resolution 1.96 Å R-free 0.231 |
| 5VQ6 Crystal structure of human WT-KRAS in complex with GTP-gamma-S Deposited 2017-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：C118S | GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.99 Å R-free 0.221 |
| 5VQ6 Crystal structure of human WT-KRAS in complex with GTP-gamma-S Deposited 2017-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：C118S | GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 1.99 Å R-free 0.221 |
| 5VQ8 Crystal structure of human WT-KRAS in complex with GDP (EDTA soaked) Deposited 2017-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 2.30 Å R-free 0.266 |
| 5VQ8 Crystal structure of human WT-KRAS in complex with GDP (EDTA soaked) Deposited 2017-05-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 3,350
|
Resolution 2.30 Å R-free 0.266 |
| 5W22 Crystal structure of human WT-KRAS in complex with GDP Deposited 2017-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 4,000
|
Resolution 1.76 Å R-free 0.204 |
| 5W22 Crystal structure of human WT-KRAS in complex with GDP Deposited 2017-06-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；0.2 mol/L sodium acetate, 0.1 mol/L Tris pH 8.5, 24% PEG 4,000
|
Resolution 1.76 Å R-free 0.204 |
| 5WHA KRas G12V, bound to GDP and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.04 Å R-free 0.277 |
| 5WHA KRas G12V, bound to GDP and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain D
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.04 Å R-free 0.277 |
| 5WHA KRas G12V, bound to GDP and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain G
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.04 Å R-free 0.277 |
| 5WHA KRas G12V, bound to GDP and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain J
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.04 Å R-free 0.277 |
| 5WHB KRas G12V, bound to GDP and miniprotein 225-11(A30R) Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 CA CALCIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.18 Å R-free 0.252 |
| 5WHB KRas G12V, bound to GDP and miniprotein 225-11(A30R) Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain D
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 CA CALCIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.18 Å R-free 0.252 |
| 5WHB KRas G12V, bound to GDP and miniprotein 225-11(A30R) Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain G
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.18 Å R-free 0.252 |
| 5WHB KRas G12V, bound to GDP and miniprotein 225-11(A30R) Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain J
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 CA CALCIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.18 Å R-free 0.252 |
| 5WHB KRas G12V, bound to GDP and miniprotein 225-11(A30R) Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric |
Chain A
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
Chain J
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 CA CALCIUM ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.18 Å R-free 0.252 |
| 5WHB KRas G12V, bound to GDP and miniprotein 225-11(A30R) Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric |
Chain D
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
Chain G
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 CA CALCIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25M CALCIUM CHLORIDE, 24% PEG 3350
|
Resolution 2.18 Å R-free 0.252 |
| 5WHD Crystal structure of KRas G12V/D38P, bound to GDP Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V D38P | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M SODIUM FLUORIDE, 23% PEG 3350,
|
Resolution 1.64 Å R-free 0.225 |
| 5WHD Crystal structure of KRas G12V/D38P, bound to GDP Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V D38P | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M SODIUM FLUORIDE, 23% PEG 3350,
|
Resolution 1.64 Å R-free 0.225 |
| 5WHD Crystal structure of KRas G12V/D38P, bound to GDP Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V D38P | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M SODIUM FLUORIDE, 23% PEG 3350,
|
Resolution 1.64 Å R-free 0.225 |
| 5WHD Crystal structure of KRas G12V/D38P, bound to GDP Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V D38P | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M SODIUM FLUORIDE, 23% PEG 3350,
|
Resolution 1.64 Å R-free 0.225 |
| 5WHD Crystal structure of KRas G12V/D38P, bound to GDP Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
Chain C
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V D38P Mutation：G12V D38P | GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M SODIUM FLUORIDE, 23% PEG 3350,
|
Resolution 1.64 Å R-free 0.225 |
| 5WHD Crystal structure of KRas G12V/D38P, bound to GDP Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
Chain D
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V D38P Mutation：G12V D38P | GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M SODIUM FLUORIDE, 23% PEG 3350,
|
Resolution 1.64 Å R-free 0.225 |
| 5WHE KRas G12V/D38P, bound to GppNHp and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V, D38P | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 CA CALCIUM ION × 4 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 21% PEG 3350,
|
Resolution 1.91 Å R-free 0.227 |
| 5WHE KRas G12V/D38P, bound to GppNHp and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain D
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V, D38P | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 CA CALCIUM ION × 4 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 21% PEG 3350,
|
Resolution 1.91 Å R-free 0.227 |
| 5WHE KRas G12V/D38P, bound to GppNHp and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain G
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V, D38P | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 CA CALCIUM ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 21% PEG 3350,
|
Resolution 1.91 Å R-free 0.227 |
| 5WHE KRas G12V/D38P, bound to GppNHp and miniprotein 225-11 Deposited 2017-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain J
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Mutation：G12V, D38P | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.25 M CALCIUM CHLORIDE, 21% PEG 3350,
|
Resolution 1.91 Å R-free 0.227 |
| 5WLB KRas G12V, bound to GppNHp and miniprotein 225-15a/b Deposited 2017-07-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 PG4 TETRAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M AMMONIUM SULFATE, 26% PEG 3350,
0.1M HEPES PH 7.5
|
Resolution 1.72 Å R-free 0.233 |
| 5WLB KRas G12V, bound to GppNHp and miniprotein 225-15a/b Deposited 2017-07-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain D
1–166（166 aa）
Fragment：UNP RESIDUES 1-166
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M AMMONIUM SULFATE, 26% PEG 3350,
0.1M HEPES PH 7.5
|
Resolution 1.72 Å R-free 0.233 |
| 5WPM KRas G12V, bound to GppNHp and miniprotein 225-11(A30R) Deposited 2017-08-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–166（166 aa）
Fragment：residues 1-166
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 2 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M calcium chloride and 20% PEG3350
|
Resolution 1.72 Å R-free 0.285 |
| 5XCO Crystal structure of human K-Ras G12D Mutant in complex with GDP and Cyclic Inhibitory Peptide Deposited 2017-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1M Hepes, 50% PEG 200
|
Resolution 1.25 Å R-free 0.194 |
| 5YXZ Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484 Deposited 2017-12-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 94C 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.15M K Bromide, 30% w/v PEG MME 2000
|
Resolution 1.70 Å R-free 0.237 |
| 5YY1 Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739 Deposited 2017-12-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 94F 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.01M tri-Sodium citrate, 33% (w/v) PEG 6000
|
Resolution 1.69 Å R-free 0.235 |
| 6ARK Crystal Structure of compound 10 covalently bound to K-Ras G12C Deposited 2017-08-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 BQD (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；5% PEG 400, 2M (NH4)2SO4, 0.1M HEPES
|
Resolution 1.75 Å R-free 0.231 |
| 6ASA KRAS mutant-D33E in GDP-bound Deposited 2017-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
Fragment：UNP residues 1-168
|
Mutation：D33E | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；0.1 M Tris pH 8.5, 200 mM MgCl2, 25 % PEG 3350
|
Resolution 2.54 Å R-free 0.264 |
| 6ASE KRAS mutant-A59G in GDP-bound Deposited 2017-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：A59G | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；0.15 M Cesium chloride, 15 % PEG 3350, 40 mM MgCl2
|
Resolution 1.55 Å R-free 0.226 |
| 6B0V Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C Deposited 2017-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12C, C51S, C80L, C118S | CA CALCIUM ION × 2 C8G 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；29% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5
|
Resolution 1.29 Å R-free 0.218 |
| 6B0V Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C Deposited 2017-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12C, C51S, C80L, C118S | CA CALCIUM ION × 2 C8G 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；29% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5
|
Resolution 1.29 Å R-free 0.218 |
| 6B0Y Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C Deposited 2017-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12C, C51S, C80L, C118S | CA CALCIUM ION × 2 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 GOL GLYCEROL × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；27% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5
|
Resolution 1.43 Å R-free 0.207 |
| 6B0Y Crystal Structure of small molecule ARS-917 covalently bound to K-Ras G12C Deposited 2017-09-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：UNP residues 1-169
|
Mutation：G12C, C51S, C80L, C118S | CA CALCIUM ION × 2 8ZG 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 GOL GLYCEROL × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；27% PEG 4000, 0.2 M CaCl2, 0.1 M Tris pH=8.5
|
Resolution 1.43 Å R-free 0.207 |
| 6BOF Crystal structure of KRAS A146T-GDP demonstrating open switch 1 conformation Deposited 2017-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–169（168 aa）
Chain B
2–169（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.4 M sodium malonate, pH 7.0, 0.1 M Bis-Tris propane, pH 7.0
|
Resolution 1.40 Å R-free 0.145 |
| 6BP1 Crystal structure of human KRAS A59G mutant in complex with GCP Deposited 2017-11-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：A59G | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 3.5；293 K；4% MPD, 0.1 M citric acid, pH 3.5, 20% PEG1500
|
Resolution 2.00 Å R-free 0.223 |
| 6CC9 NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc Deposited 2018-02-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
1–185（185 aa）
|
Mutation：G12V | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 EWS (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 100 mM NaCl；Pressure ambient
NMR sample composition
0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 1 mM Cmpd2, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM [U-15N] GTPase KRas isoform b, 1 mM Cmpd2, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6CCH NMR data-driven model of GTPase KRas-GMPPNP tethered to a nanodisc (E3 state) Deposited 2018-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
1–185（185 aa）
|
Mutation：G12V | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 105；Pressure 1
NMR sample composition
0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 0.4 mM PE-DTPA-Gd, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6CCX NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc Deposited 2018-02-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
1–185（185 aa）
|
Mutation：G12V | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 EWS (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 105；Pressure 1
NMR sample composition
0.2 mM U-15N, Ile, Leu C-delta-13C, Val C-gamma-13C GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM GTPase KRas isoform b, 0.4 mM Membrane Scaffold Protein, 100 mM sodium chloride, 20 mM TRIS, 5 mM magnesium chloride, 2 mM TCEP, 0.2 mM GMPPNP, 12 mM DOPC, 3.2 mM DOPS, 0.8 mM PE-MCC, 0.4 mM PE-DTPA-Gd, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6CU6 Crystal structure of GMPPNP-bound G12R mutant of human KRAS4b Deposited 2018-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12R | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；2.1 M Sodium Malonate pH 7.5, 40 mM Dimethyloctylphosphine oxide
|
Resolution 1.50 Å R-free 0.230 |
| 6CU6 Crystal structure of GMPPNP-bound G12R mutant of human KRAS4b Deposited 2018-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12R | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；2.1 M Sodium Malonate pH 7.5, 40 mM Dimethyloctylphosphine oxide
|
Resolution 1.50 Å R-free 0.230 |
| 6CU6 Crystal structure of GMPPNP-bound G12R mutant of human KRAS4b Deposited 2018-03-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12R | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；2.1 M Sodium Malonate pH 7.5, 40 mM Dimethyloctylphosphine oxide
|
Resolution 1.50 Å R-free 0.230 |
| 6E6F KRAS G13D bound to GppNHp (K13GNP) Deposited 2018-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–166（166 aa）
Fragment：residues 1-166
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；291.15 K；5 mM Sodium acetate, 91 mM sodium citrate tribasic, 183 mM Ammonium acetate, 27.2% PEG 4000, 4.3% stabilization buffer (20 mM HEPES, 50 mM NaCl, 20 mM MgCl2, at pH 7.5), crystals grown 1uL by 1uL mother liquor to protein (22mg/mL), No cryoprotectant was used for diffraction
|
Resolution 3.40 Å R-free 0.258 |
| 6E6F KRAS G13D bound to GppNHp (K13GNP) Deposited 2018-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–166（166 aa）
Fragment：residues 1-166
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；291.15 K；5 mM Sodium acetate, 91 mM sodium citrate tribasic, 183 mM Ammonium acetate, 27.2% PEG 4000, 4.3% stabilization buffer (20 mM HEPES, 50 mM NaCl, 20 mM MgCl2, at pH 7.5), crystals grown 1uL by 1uL mother liquor to protein (22mg/mL), No cryoprotectant was used for diffraction
|
Resolution 3.40 Å R-free 0.258 |
| 6E6G KRAS G13D bound to GDP (K13GDP) Deposited 2018-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–166（166 aa）
Fragment：residues 1-166
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；291.15 K；27.5% PEG 3350, 125 mM Na(OAc), 122 mM sodium citrate, 4.0% stabilization buffer (20 mM HEPES, 50 mM NaCl, 20 mM MgCl2, at pH 7.5), Crystals grown in 1uL by 1uL drops of mother liquor to protein (18 mg/mL), No cryoprotectant used for diffraction
|
Resolution 1.93 Å R-free 0.225 |
| 6EPL Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) Deposited 2017-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain R
1–169（169 aa）
|
Mutation：G12C, C118S, D126E, T127S, K128R | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；Drops made from KRAS SOS1 complex (11.3 mg/ml in 5 mM Tris pH 7.5, 100 mM NaCl) and reservoir solution (3.65 M sodium Formate). No cryo protectant added.
|
Resolution 2.55 Å R-free 0.224 |
| 6EPM Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1 Deposited 2017-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain R
1–169（169 aa）
|
Mutation：G12C, C118S, D126E, T127S, K128R | GOL GLYCEROL × 1 BQ5 (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Drops made from KRAS SOS1 complex (14.4 mg/ml in 5 mM Tris pH 7.5, 100mM NaCl) and reservoir solution (2.9 to 3.4 M sodium formate, 100 mM MES pH 6.5). Fragment soaked at 25 mM for one day using a 500 mM fragment stock solution in DMSO. Cryo buffer 0.1 M MES pH 6.5, 3.5 M sodium formate, 20 glycerol, 25 mM fragment
|
Resolution 2.50 Å R-free 0.211 |
| 6EPN Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2 Deposited 2017-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain R
1–169（169 aa）
|
Mutation：G12C, C118S, D126E, T127S, K128R | GOL GLYCEROL × 1 BQ2 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Drops made from KRAS SOS1 complex (14.4 mg/ml in 5 mM Tris pH 7.5, 100mM NaCl) and reservoir solution (2.9 to 3.4 M sodium formate, 100 mM MES pH 6.5). Fragment soaked at 25 mM for 2.5 days using a 500 mM fragment stock solution in DMSO. Cryo buffer 0.1 M MES pH 6.5, 3.5 M sodium formate, 20 glycerol, 25 mM fragment.
|
Resolution 2.50 Å R-free 0.218 |
| 6EPO RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3 Deposited 2017-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain R
1–169（169 aa）
|
Mutation：G12C, C118S, D126E, T127S, K128R | GOL GLYCEROL × 1 BPW 3-(4-chlorophenyl)propan-1-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；Drops made from KRAS SOS1 complex (14.4 mg/ml in 5 mM Tris pH 7.5, 100mM NaCl) and reservoir solution (2.9 to 3.4 M sodium formate, 100 mM MES pH 6.5). Fragment soaked at 25 mM for two days using a 500 mM fragment stock solution in DMSO. Cryo buffer 0.1 M MES pH 6.5, 3.5 M sodium formate, 20 glycerol, 25 mM fragment
|
Resolution 2.40 Å R-free 0.214 |
| 6EPP RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4 Deposited 2017-10-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain R
1–169（169 aa）
|
Mutation：G12C, C118S, D126E, T127S, K128R | GOL GLYCEROL × 1 BOQ ethyl 2-(aminomethyl)-5-~{tert}-butyl-furan-3-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；Drops made from KRAS SOS1 complex (14.4 mg/ml in 5 mM Tris pH 7.5, 100mM NaCl) and reservoir solution (2.9 to 3.4 M sodium formate, 100 mM MES pH 6.5). Fragment soaked at 25 mM for three days at 277 K using a 500 mM fragment stock solution in DMSO. Cryo buffer 0.1 M MES pH 6.5, 3.5 M sodium formate, 20 glycerol, 25 mM fragment
|
Resolution 2.40 Å R-free 0.201 |
| 6F76 Antibody derived (Abd-8) small molecule binding to KRAS. Deposited 2017-12-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
Chain C
1–169（169 aa）
Chain D
1–169（169 aa）
Chain E
1–169（169 aa）
Chain F
1–169（169 aa）
|
Mutation：Q61H Mutation：Q61H Mutation：Q61H Mutation：Q61H Mutation：Q61H Mutation：Q61H | MG MAGNESIUM ION × 6 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 6 CVK 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 2.20 Å R-free 0.249 |
| 6FA2 Antibody derived (Abd-5) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D2W 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 2.60 Å R-free 0.233 |
| 6FA2 Antibody derived (Abd-5) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D2W 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 2.60 Å R-free 0.233 |
| 6FA2 Antibody derived (Abd-5) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D2W 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 2.60 Å R-free 0.233 |
| 6FA2 Antibody derived (Abd-5) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D2W 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 2.60 Å R-free 0.233 |
| 6FA2 Antibody derived (Abd-5) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D2W 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 2.60 Å R-free 0.233 |
| 6FA2 Antibody derived (Abd-5) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D2W 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 2.60 Å R-free 0.233 |
| 6FA3 Antibody derived (Abd-6) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1Z ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 1.82 Å R-free 0.207 |
| 6FA3 Antibody derived (Abd-6) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1Z ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 1.82 Å R-free 0.207 |
| 6FA3 Antibody derived (Abd-6) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1Z ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 1.82 Å R-free 0.207 |
| 6FA3 Antibody derived (Abd-6) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 1.82 Å R-free 0.207 |
| 6FA3 Antibody derived (Abd-6) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 1.82 Å R-free 0.207 |
| 6FA3 Antibody derived (Abd-6) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1Z ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M lithium citrate
|
Resolution 1.82 Å R-free 0.207 |
| 6FA4 Antibody derived (Abd-7) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1W 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.02 Å R-free 0.232 |
| 6FA4 Antibody derived (Abd-7) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1W 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.02 Å R-free 0.232 |
| 6FA4 Antibody derived (Abd-7) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.02 Å R-free 0.232 |
| 6FA4 Antibody derived (Abd-7) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1W 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.02 Å R-free 0.232 |
| 6FA4 Antibody derived (Abd-7) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.02 Å R-free 0.232 |
| 6FA4 Antibody derived (Abd-7) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 D1W 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.02 Å R-free 0.232 |
| 6GJ5 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 Deposited 2018-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 F0N (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；30% PEG3350, 0.2 M potassium acetate
|
Resolution 1.50 Å R-free 0.203 |
| 6GJ5 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 Deposited 2018-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C118S | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 F0N (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；30% PEG3350, 0.2 M potassium acetate
|
Resolution 1.50 Å R-free 0.203 |
| 6GJ6 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 Deposited 2018-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 NO3 NITRATE ION × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 EZZ (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；20% PEG3350, 0.2M ammonium nitrate
|
Resolution 1.76 Å R-free 0.211 |
| 6GJ7 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 Deposited 2018-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 F0B (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；Molecular Dimensions Morpheus Screen with 30% Precipitant Mix1, 0.1M Morpheus buffer system 2 pH 7.5 and 10% nitrate phosphate sulfate mix
|
Resolution 1.67 Å R-free 0.257 |
| 6GJ8 CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 Deposited 2018-05-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Not recorded | F0K (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one × 1 MG MAGNESIUM ION × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；25% PEG3350, 0.2M ammonium sulfate and 0.1M bis-TRIS buffer at pH 6
|
Resolution 1.65 Å R-free 0.198 |
| 6GOD KRAS full length wild-type GPPNHP Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–172（171 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M TrisCl, 0.2 M NaOAc and 30-35 % PEG 4000
|
Resolution 1.71 Å R-free 0.231 |
| 6GOE KRAS full length G12V GPPNHP Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–171（170 aa）
|
Mutation：G12V | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1 M TrisCl, 0.2 M NaOAc and 30-35 % PEG 4000
|
Resolution 1.60 Å R-free 0.220 |
| 6GOF KRAS full length G12D GPPNHP Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–172（171 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M, TrisCl, 0.2 M NaOAc and 30-35 % PEG 4000
|
Resolution 1.98 Å R-free 0.252 |
| 6GOG KRAS-169 Q61H GPPNHP Deposited 2018-06-01 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
Chain C
1–169（169 aa）
Chain D
1–169（169 aa）
Chain E
1–169（169 aa）
Chain F
1–169（169 aa）
|
Mutation：Q61H Mutation：Q61H Mutation：Q61H Mutation：Q61H Mutation：Q61H Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 6 MG MAGNESIUM ION × 6 CIT CITRIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 2.05 Å R-free 0.191 |
| 6GOM KRAS-169 Q61H GPPNHP + PPIN-1 Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CIT CITRIC ACID × 2 F6E (6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.63 Å R-free 0.207 |
| 6GOM KRAS-169 Q61H GPPNHP + PPIN-1 Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.63 Å R-free 0.207 |
| 6GOM KRAS-169 Q61H GPPNHP + PPIN-1 Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.63 Å R-free 0.207 |
| 6GOM KRAS-169 Q61H GPPNHP + PPIN-1 Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.63 Å R-free 0.207 |
| 6GOM KRAS-169 Q61H GPPNHP + PPIN-1 Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.63 Å R-free 0.207 |
| 6GOM KRAS-169 Q61H GPPNHP + PPIN-1 Deposited 2018-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–168（168 aa）
|
Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.63 Å R-free 0.207 |
| 6GQT KRAS-169 Q61H GPPNHP + PPIN-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CIT CITRIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.69 Å R-free 0.214 |
| 6GQT KRAS-169 Q61H GPPNHP + PPIN-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 F8N ~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.69 Å R-free 0.214 |
| 6GQT KRAS-169 Q61H GPPNHP + PPIN-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 F8N ~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.69 Å R-free 0.214 |
| 6GQT KRAS-169 Q61H GPPNHP + PPIN-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–168（168 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CIT CITRIC ACID × 1 F8N ~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.69 Å R-free 0.214 |
| 6GQT KRAS-169 Q61H GPPNHP + PPIN-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–168（168 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.69 Å R-free 0.214 |
| 6GQT KRAS-169 Q61H GPPNHP + PPIN-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–168（168 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 F8N ~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 1.69 Å R-free 0.214 |
| 6GQW KRAS-169 Q61H GPPNHP + CH-1 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8T [4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.80 Å R-free 0.224 |
| 6GQW KRAS-169 Q61H GPPNHP + CH-1 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8T [4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.80 Å R-free 0.224 |
| 6GQW KRAS-169 Q61H GPPNHP + CH-1 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8T [4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.80 Å R-free 0.224 |
| 6GQW KRAS-169 Q61H GPPNHP + CH-1 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.80 Å R-free 0.224 |
| 6GQW KRAS-169 Q61H GPPNHP + CH-1 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.80 Å R-free 0.224 |
| 6GQW KRAS-169 Q61H GPPNHP + CH-1 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8T [4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v Polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.80 Å R-free 0.224 |
| 6GQX KRAS-169 Q61H GPPNHP + CH-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8K [4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 2.20 Å R-free 0.230 |
| 6GQX KRAS-169 Q61H GPPNHP + CH-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8K [4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 2.20 Å R-free 0.230 |
| 6GQX KRAS-169 Q61H GPPNHP + CH-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8K [4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 2.20 Å R-free 0.230 |
| 6GQX KRAS-169 Q61H GPPNHP + CH-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–167（167 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 2.20 Å R-free 0.230 |
| 6GQX KRAS-169 Q61H GPPNHP + CH-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–167（167 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 2.20 Å R-free 0.230 |
| 6GQX KRAS-169 Q61H GPPNHP + CH-2 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–167（167 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2 M Lithium citrate
|
Resolution 2.20 Å R-free 0.230 |
| 6GQY KRAS-169 Q61H GPPNHP + CH-3 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8Q [4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.75 Å R-free 0.247 |
| 6GQY KRAS-169 Q61H GPPNHP + CH-3 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8Q [4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.75 Å R-free 0.247 |
| 6GQY KRAS-169 Q61H GPPNHP + CH-3 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8Q [4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.75 Å R-free 0.247 |
| 6GQY KRAS-169 Q61H GPPNHP + CH-3 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 F8Q [4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.75 Å R-free 0.247 |
| 6GQY KRAS-169 Q61H GPPNHP + CH-3 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.75 Å R-free 0.247 |
| 6GQY KRAS-169 Q61H GPPNHP + CH-3 Deposited 2018-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–167（167 aa）
|
Mutation：Q61H | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；8-15% w/v polyethylene glycol 3350 and 0.2M Lithium citrate
|
Resolution 2.75 Å R-free 0.247 |
| 6H46 Human KRAS in complex with darpin K13 Deposited 2018-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.5-1.0M lithium sulfate
0.5-1.0M ammonium sulfate
100mM tri-sodium citrate pH5.5
|
Resolution 2.22 Å R-free 0.230 |
| 6H47 Human KRAS in complex with darpin K19 Deposited 2018-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.5-1.0M lithium sulfate
0.5-1.0M ammonium sulfate
100mM tri-solium citrate pH 5.5
|
Resolution 1.70 Å R-free 0.208 |
| 6M9W Structure of Mg-free KRAS4b (2-169) bound to GDP with the switch-I in fully open conformation Deposited 2018-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；293 K；0.056 M NaPO4.H2O, 1.344 M K2PO4, pH 8.2
|
Resolution 1.50 Å R-free 0.181 |
| 6M9W Structure of Mg-free KRAS4b (2-169) bound to GDP with the switch-I in fully open conformation Deposited 2018-08-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–169（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.2；293 K；0.056 M NaPO4.H2O, 1.344 M K2PO4, pH 8.2
|
Resolution 1.50 Å R-free 0.181 |
| 6MBQ Crystal structure of Mg-free wild-type KRAS (2-166) bound to GMPPNP in the state 1 conformation Deposited 2018-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–166（165 aa）
|
Not recorded | NA SODIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；200 mM Ammonium Fluoride, 20% PEG 3350
|
Resolution 1.35 Å R-free 0.179 |
| 6MBT Crystal structure of wild-type KRAS bound to GDP and Mg (Space group C2) Deposited 2018-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；6% 2-Propanol, 0.1 M Na acetate pH 4.5,
26% PEG MME 550
|
Resolution 1.45 Å R-free 0.215 |
| 6MBT Crystal structure of wild-type KRAS bound to GDP and Mg (Space group C2) Deposited 2018-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；6% 2-Propanol, 0.1 M Na acetate pH 4.5,
26% PEG MME 550
|
Resolution 1.45 Å R-free 0.215 |
| 6MBU Crystal structure of wild-type KRAS (1-169) bound to GDP and Mg (Space group P3) Deposited 2018-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 3 GDP GUANOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M MgCl2, 0.1 M TRIS HCl pH 8.5,
30% PEG 4K
|
Resolution 1.45 Å R-free 0.181 |
| 6MBU Crystal structure of wild-type KRAS (1-169) bound to GDP and Mg (Space group P3) Deposited 2018-08-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2 M MgCl2, 0.1 M TRIS HCl pH 8.5,
30% PEG 4K
|
Resolution 1.45 Å R-free 0.181 |
| 6MNX Structural basis of impaired hydrolysis in KRAS Q61H mutant Deposited 2018-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MMT, 24% PEG 6000 and 1% 1,2-butanediol, pH 6.5
|
Resolution 2.20 Å R-free 0.254 |
| 6MNX Structural basis of impaired hydrolysis in KRAS Q61H mutant Deposited 2018-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MMT, 24% PEG 6000 and 1% 1,2-butanediol, pH 6.5
|
Resolution 2.20 Å R-free 0.254 |
| 6MNX Structural basis of impaired hydrolysis in KRAS Q61H mutant Deposited 2018-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MMT, 24% PEG 6000 and 1% 1,2-butanediol, pH 6.5
|
Resolution 2.20 Å R-free 0.254 |
| 6MNX Structural basis of impaired hydrolysis in KRAS Q61H mutant Deposited 2018-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MMT, 24% PEG 6000 and 1% 1,2-butanediol, pH 6.5
|
Resolution 2.20 Å R-free 0.254 |
| 6MNX Structural basis of impaired hydrolysis in KRAS Q61H mutant Deposited 2018-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
1–169（169 aa）
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MMT, 24% PEG 6000 and 1% 1,2-butanediol, pH 6.5
|
Resolution 2.20 Å R-free 0.254 |
| 6MNX Structural basis of impaired hydrolysis in KRAS Q61H mutant Deposited 2018-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
1–169（169 aa）
|
Not recorded | GTP GUANOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1M MMT, 24% PEG 6000 and 1% 1,2-butanediol, pH 6.5
|
Resolution 2.20 Å R-free 0.254 |
| 6MQG Crystal structure of KRAS V14I-GDP demonstrating open switch 1 conformation - Form 1 Deposited 2018-10-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3–169（167 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8 M Na/K Phosphate, pH 8.2
|
Resolution 1.50 Å R-free 0.195 |
| 6MQN Crystal structure of KRAS V14I-GDP demonstrating disorder switch 1 conformation - Form 2 Deposited 2018-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8M Na/K Phosphate pH 8.2
|
Resolution 1.60 Å R-free 0.227 |
| 6MQN Crystal structure of KRAS V14I-GDP demonstrating disorder switch 1 conformation - Form 2 Deposited 2018-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8M Na/K Phosphate pH 8.2
|
Resolution 1.60 Å R-free 0.227 |
| 6MQN Crystal structure of KRAS V14I-GDP demonstrating disorder switch 1 conformation - Form 2 Deposited 2018-10-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8M Na/K Phosphate pH 8.2
|
Resolution 1.60 Å R-free 0.227 |
| 6MS9 GDP-bound KRAS P34R mutant Deposited 2018-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8 M Na/K-phosphate pH 8.3
|
Resolution 1.49 Å R-free 0.232 |
| 6MS9 GDP-bound KRAS P34R mutant Deposited 2018-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8 M Na/K-phosphate pH 8.3
|
Resolution 1.49 Å R-free 0.232 |
| 6MS9 GDP-bound KRAS P34R mutant Deposited 2018-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8 M Na/K-phosphate pH 8.3
|
Resolution 1.49 Å R-free 0.232 |
| 6MTA KRAS P34R mutant structure in complex with GTP analogue Deposited 2018-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8 M Na/K-phosphate pH 8.2-8.5
|
Resolution 2.15 Å R-free 0.243 |
| 6MTA KRAS P34R mutant structure in complex with GTP analogue Deposited 2018-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8 M Na/K-phosphate pH 8.2-8.5
|
Resolution 2.15 Å R-free 0.243 |
| 6MTA KRAS P34R mutant structure in complex with GTP analogue Deposited 2018-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.8 M Na/K-phosphate pH 8.2-8.5
|
Resolution 2.15 Å R-free 0.243 |
| 6N2J Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C Deposited 2018-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C,C51S,C80L,C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 K9M 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；0.1M Na Citrate, pH 5.0
29% PEG8000
0.2M Amm Acetate
|
Resolution 1.80 Å R-free 0.204 |
| 6N2K Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C Deposited 2018-11-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C,C51S,C80L,C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 K9J 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.2；277 K；0.1M Na Citrate, pH 4.2
25% PEG 8000
0.2M Amm Acetate
|
Resolution 1.72 Å R-free 0.172 |
| 6O36 Crystal structure of human KRAS P34R mutant in complex with GNP Deposited 2019-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Not recorded | MG MAGNESIUM ION × 1 PO4 PHOSPHATE ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.6-1.8 M sodium/potassium phosphate, pH 8.2
|
Resolution 2.00 Å R-free 0.222 |
| 6O36 Crystal structure of human KRAS P34R mutant in complex with GNP Deposited 2019-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.6-1.8 M sodium/potassium phosphate, pH 8.2
|
Resolution 2.00 Å R-free 0.222 |
| 6O36 Crystal structure of human KRAS P34R mutant in complex with GNP Deposited 2019-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；293 K；1.6-1.8 M sodium/potassium phosphate, pH 8.2
|
Resolution 2.00 Å R-free 0.222 |
| 6O46 Crystal structure of human KRAS P34R mutant in complex with GNP and Phosphate Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.8-2.0 M sodium/potassium phosphate, pH 8.0-8.4
|
Resolution 1.90 Å R-free 0.210 |
| 6O46 Crystal structure of human KRAS P34R mutant in complex with GNP and Phosphate Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–168（168 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.8-2.0 M sodium/potassium phosphate, pH 8.0-8.4
|
Resolution 1.90 Å R-free 0.210 |
| 6O46 Crystal structure of human KRAS P34R mutant in complex with GNP and Phosphate Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–168（168 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.8-2.0 M sodium/potassium phosphate, pH 8.0-8.4
|
Resolution 1.90 Å R-free 0.210 |
| 6OB2 Crystal structure of wild-type KRAS (GMPPNP-bound) in complex with GAP-related domain (GRD) of neurofibromin (NF1) Deposited 2019-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GOL GLYCEROL × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 IMD IMIDAZOLE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8.0 and 19% PAA-co-maleic acid
|
Resolution 2.85 Å R-free 0.247 |
| 6OB2 Crystal structure of wild-type KRAS (GMPPNP-bound) in complex with GAP-related domain (GRD) of neurofibromin (NF1) Deposited 2019-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8.0 and 19% PAA-co-maleic acid
|
Resolution 2.85 Å R-free 0.247 |
| 6OB3 Crystal structure of G13D-KRAS (GMPPNP-bound) in complex with GAP-related domain (GRD) of neurofibromin (NF1) Deposited 2019-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6.0 and 25% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 2.10 Å R-free 0.226 |
| 6OB3 Crystal structure of G13D-KRAS (GMPPNP-bound) in complex with GAP-related domain (GRD) of neurofibromin (NF1) Deposited 2019-03-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–169（169 aa）
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6.0 and 25% Pentaerythritol propoxylate (5/4 PO/OH)
|
Resolution 2.10 Å R-free 0.226 |
| 6OIM Crystal Structure of human KRAS G12C covalently bound to AMG 510 Deposited 2019-04-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MOV AMG 510 (bound form) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；1mM MgCl2, 0.1M MES pH6.5, 30% PEG4000
|
Resolution 1.65 Å R-free 0.215 |
| 6P0Z Crystal structure of N-acetylated KRAS (2-169) bound to GDP and Mg Deposited 2019-05-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 ACE ACETYL GROUP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；100mM BS1 pH 6.5, 100mM AminoAcids, 30% PEG500MME_P20K
|
Resolution 1.01 Å R-free 0.166 |
| 6P0Z Crystal structure of N-acetylated KRAS (2-169) bound to GDP and Mg Deposited 2019-05-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–169（168 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 ACE ACETYL GROUP × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；100mM BS1 pH 6.5, 100mM AminoAcids, 30% PEG500MME_P20K
|
Resolution 1.01 Å R-free 0.166 |
| 6P8W Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O67 N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2M Calcium chloride, 0.1M MES pH6.5, 30% PEG4000
|
Resolution 2.10 Å R-free 0.277 |
| 6P8W Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O67 N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.2M Calcium chloride, 0.1M MES pH6.5, 30% PEG4000
|
Resolution 2.10 Å R-free 0.277 |
| 6P8X Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 3 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5V 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Calcium chloride, 20% PEG3350
|
Resolution 2.11 Å R-free 0.313 |
| 6P8X Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 3 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5V 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Calcium chloride, 20% PEG3350
|
Resolution 2.11 Å R-free 0.313 |
| 6P8X Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5V 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Calcium chloride, 20% PEG3350
|
Resolution 2.11 Å R-free 0.313 |
| 6P8X Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5V 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Calcium chloride, 20% PEG3350
|
Resolution 2.11 Å R-free 0.313 |
| 6P8Y Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5Y 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.2M Ammonium acetate, 0.1M Sodium citrate pH5.6, 32% PEG4000, 0.005M Magnesium chloride
|
Resolution 2.31 Å R-free 0.269 |
| 6P8Y Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor. Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5Y 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.2M Ammonium acetate, 0.1M Sodium citrate pH5.6, 32% PEG4000, 0.005M Magnesium chloride
|
Resolution 2.31 Å R-free 0.269 |
| 6P8Z Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5S 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2M Calcium chloride, 0.1M TRIS pH8.5, 20% PEG 4000
|
Resolution 1.65 Å R-free 0.269 |
| 6P8Z Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor Deposited 2019-06-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O5S 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.2M Calcium chloride, 0.1M TRIS pH8.5, 20% PEG 4000
|
Resolution 1.65 Å R-free 0.269 |
| 6PGO Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor Deposited 2019-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 OJ1 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.2M ammonium acetate, 0.1M sodium citrate pH5.6, 32% PEG 400, 5mM magnesium chloride
|
Resolution 1.60 Å R-free 0.231 |
| 6PGO Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor Deposited 2019-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 OJ1 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.2M ammonium acetate, 0.1M sodium citrate pH5.6, 32% PEG 400, 5mM magnesium chloride
|
Resolution 1.60 Å R-free 0.231 |
| 6PGP Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor Deposited 2019-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 2 OHY 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M calcium acetate, 25% PEG 3350
|
Resolution 1.50 Å R-free 0.216 |
| 6PGP Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor Deposited 2019-06-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 2 OHY 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-[2-(propan-2-yl)phenyl]quinazolin-2(1H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M calcium acetate, 25% PEG 3350
|
Resolution 1.50 Å R-free 0.216 |
| 6PQ3 Crystal structure of GDP-bound KRAS with ten residues long internal tandem duplication in the switch II region Deposited 2019-07-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：Internal tandem duplication of 10 amino acid (55-64) | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；200 mM lithium acetate and 2.2 M ammonium sulfate
|
Resolution 1.75 Å R-free 0.217 |
| 6PTS NMR data-driven model of KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state A) Deposited 2019-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
1–185（185 aa）
|
Not recorded | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
SOLUTION NMR
NMR measurement conditions
pH 5.5；298 K；Ionic strength (raw mmCIF value) 450；Pressure 1
NMR measurement conditions
pH 5.5；308 K；Ionic strength (raw mmCIF value) 150；Pressure 1
NMR sample composition
0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C KRAS, 0.2 mM U-12C, 14N, 1H RBD-CRD, 0.4 mM U-12C, 14N, 1H MSP, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM U-12C, 14N, 1H KRAS, 0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C RBD-CRD, 0.4 mM U-12C, 14N, 1H MSP, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM U-12C, 14N, 1H KRAS, 0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C RBD-CRD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM U-12C, 14N, 1H KRAS, 0.2 mM U-2H; U-15N; Ile Leu C-delta-13C, Val C-gamma-13C RBD-CRD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM U-15N; Ile C-delta-13C, Met methyl-13C KRAS, 0.5 mM Leu C-delta-13C, Val C-gamma-13C, RBD-CRD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-99% 15N]; [U-13C]; RBD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.3 mM [U-99% 15N]; [U-13C]; CRD, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6PTW NMR data-driven model of KRas-GMPPNP:RBD-CRD complex tethered to a nanodisc (state B) Deposited 2019-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
1–185（185 aa）
|
Not recorded | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
SOLUTION NMR
NMR measurement conditions
pH 5.5；298 K；Ionic strength (raw mmCIF value) 450；Pressure 1
NMR measurement conditions
pH 5.5；308 K；Ionic strength (raw mmCIF value) 150；Pressure 1
NMR sample composition
0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N; U-2H] KRAS, 0.2 mM [U-12C; U-14N; U-1H] RBD-CRD, 0.4 mM [U-12C; U-14N; U-1H] MSP, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM [U-12C; U-14N; U-1H] KRAS, 0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N; U-2H] RBD-CRD, 0.4 mM [U-12C; U-14N; U-1H] MSP, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N] RBD-CRD, 0.2 mM [U-12C; U-14N; U-1H] KRAS Q43C, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.2 mM [Ile, Leu C-delta-13C; Val C-gamma-13C; U-15N] RBD-CRD, 0.2 mM [U-12C; U-14N; U-1H] KRAS N-term C, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-15N; Ile C-delta-13C; Met methyl-13C] KRAS, 0.5 mM [Leu C-delta-13C; Val C-gamma-13C] RBD-CRD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-13C; U-15N] RBD, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.5 mM [U-13C; U-15N] CRD, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6QUU Crystal Structure of KRAS-G12D in complex with GMP-PCP Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.4；277 K；52% MPD, 0.06M MES
|
Resolution 1.48 Å R-free 0.204 |
| 6QUU Crystal Structure of KRAS-G12D in complex with GMP-PCP Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.4；277 K；52% MPD, 0.06M MES
|
Resolution 1.48 Å R-free 0.204 |
| 6QUV Crystal Structure of KRAS-G12D in complex with GMP-PCP and compound 15R Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 JJN (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.4；277 K；52% MPD, 0.06 M MES
|
Resolution 1.48 Å R-free 0.208 |
| 6QUW Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 JJQ (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.4；277 K；52% MPD, 0.06 M MES
|
Resolution 1.24 Å R-free 0.210 |
| 6QUX Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 15 Deposited 2019-02-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 2 JJN (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.4；277 K；52% MPD, 0.06 M MES
|
Resolution 1.62 Å R-free 0.223 |
| 6T5B KRasG12C ligand complex Deposited 2019-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 O7K pyrazinoquinolinone × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM HEPES pH 7.4, 100mM NaCl, 2mM MgSO4
|
Resolution 1.37 Å R-free 0.231 |
| 6T5V KRasG12C ligand complex Deposited 2019-10-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MKZ 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM HEPES
100mM NaCl
2mM MgSO4
|
Resolution 1.31 Å R-free 0.205 |
| 6TAM X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 3) Deposited 2019-10-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 MZQ 7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.9；293 K；100 mM MES pH 6.9 and 34% PEG 4000
|
Resolution 1.64 Å R-free 0.201 |
| 6TAN X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17) Deposited 2019-10-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 MZN 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.3；293 K；100 NANOLITER COVALENTLY MODIFIED KRAS (CONCENTRATION 18.8 MG/ML, IN 0.02 M HEPES PH 7.5, 0.15 M NACL, 0.001 M MGCL2) ADDED TO 100 NANOLITER RESERVOIR (0.1 M NA-MES PH 6.3, 31 % PEG 4000)
|
Resolution 1.16 Å R-free 0.183 |
| 6USX Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer Deposited 2019-10-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 M1R 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；29% PEG8K 0.1M
NaCitrate pH 5.4
0.2M Amm Acetate
|
Resolution 2.27 Å R-free 0.250 |
| 6USX Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer Deposited 2019-10-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 M1R 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.4；293 K；29% PEG8K 0.1M
NaCitrate pH 5.4
0.2M Amm Acetate
|
Resolution 2.27 Å R-free 0.250 |
| 6USZ Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer Deposited 2019-10-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 QH4 {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；23% PEG8K
0.1M NaCitrate pH 4.6
0.2M Amm Acetate
|
Resolution 2.03 Å R-free 0.226 |
| 6UT0 Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer Deposited 2019-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 M1X {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG 4K
0.1M NaOAc (unbuffered)
8% 2-Propanol
|
Resolution 1.94 Å R-free 0.222 |
| 6UT0 Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer Deposited 2019-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 M1X {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG 4K
0.1M NaOAc (unbuffered)
8% 2-Propanol
|
Resolution 1.94 Å R-free 0.222 |
| 6UT0 Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer Deposited 2019-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 M1X {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG 4K
0.1M NaOAc (unbuffered)
8% 2-Propanol
|
Resolution 1.94 Å R-free 0.222 |
| 6UT0 Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer Deposited 2019-10-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 M1X {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG 4K
0.1M NaOAc (unbuffered)
8% 2-Propanol
|
Resolution 1.94 Å R-free 0.222 |
| 6V5L The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22 Deposited 2019-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 QPD (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 115；Pressure 1
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 115；Pressure 1
NMR sample composition
0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM nature abundance sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
0.8 mM [U-99% 13C; U-99% 15N] KRas, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 100% D2O | 100% D2O
|
Resolution not provided |
| 6V65 Crystal structure of KRAS(GMPPNP)-NF1(GRD)-SPRED1 complex Deposited 2019-12-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1–169（169 aa）
|
Not recorded | ZN ZINC ION × 1 FMT FORMIC ACID × 4 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；277 K；100 mM Tris pH7.8
100 mM ammonium sulfate
300 mM sodium formate
3% PEG3350, 3.5% PGA-LM
10% detergent ANAPOE-80
|
Resolution 2.76 Å R-free 0.241 |
| 6V6F Crystal structure of Q61L KRAS(GMPPNP)-NF1(GRD)-SPRED1(EVH1) complex Deposited 2019-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1–169（169 aa）
|
Mutation：Q61L | ZN ZINC ION × 1 FMT FORMIC ACID × 4 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；277 K；100 mM Tris pH 7.8,
100 mM ammonium sulfate,
300 mM sodium formate,
3% PEG3350,
3.5% PGA-LM
10% detergent ANAPOE-80
|
Resolution 2.54 Å R-free 0.265 |
| 6VC8 Crystal structure of wild-type KRAS4b(1-169) in complex with GMPPNP and Mg ion Deposited 2019-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG 4000, 800 mM LiCl, 100 mM Magnesium Chloride and 100 mM Tris pH 8.5
|
Resolution 2.50 Å R-free 0.277 |
| 6VC8 Crystal structure of wild-type KRAS4b(1-169) in complex with GMPPNP and Mg ion Deposited 2019-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG 4000, 800 mM LiCl, 100 mM Magnesium Chloride and 100 mM Tris pH 8.5
|
Resolution 2.50 Å R-free 0.277 |
| 6VC8 Crystal structure of wild-type KRAS4b(1-169) in complex with GMPPNP and Mg ion Deposited 2019-12-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；32% PEG 4000, 800 mM LiCl, 100 mM Magnesium Chloride and 100 mM Tris pH 8.5
|
Resolution 2.50 Å R-free 0.277 |
| 6VJJ Crystal Structure of wild-type KRAS4b (GMPPNP-bound) in complex with RAS-binding domain (RBD) of RAF1/CRAF Deposited 2020-01-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 CL CHLORIDE ION × 3 EDO 1,2-ETHANEDIOL × 2 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.09M Halogens, 0.1M Imidazole.MES pH 6.5, 37.5% MPD, PEG 1000 and PEG 3350
|
Resolution 1.40 Å R-free 0.195 |
| 6W4E NMR-driven structure of KRAS4B-GTP homodimer on a lipid bilayer nanodisc Deposited 2020-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
2–185（184 aa）
Chain C
2–185（184 aa）
|
Not recorded | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 2 MG MAGNESIUM ION × 2 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；288 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
80 uM ILV 13C-methyl; Lys 15N-amide KRAS4B, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6W4F NMR-driven structure of KRAS4B-GDP homodimer on a lipid bilayer nanodisc Deposited 2020-03-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain B
2–185（184 aa）
Chain C
2–185（184 aa）
|
Not recorded | PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE × 64 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 16 GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；288 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
80 uM ILV 13C-methyl; Lys 15N-amide KRAS4B, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 6WGN Crystal structure of K-Ras(G12D) GppNHp bound to cyclic peptide ligand KD2 Deposited 2020-04-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；PEG 4000, Tris, Lithium sulfate
|
Resolution 1.60 Å R-free 0.214 |
| 6WGN Crystal structure of K-Ras(G12D) GppNHp bound to cyclic peptide ligand KD2 Deposited 2020-04-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；PEG 4000, Tris, Lithium sulfate
|
Resolution 1.60 Å R-free 0.214 |
| 6WGN Crystal structure of K-Ras(G12D) GppNHp bound to cyclic peptide ligand KD2 Deposited 2020-04-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9；293 K；PEG 4000, Tris, Lithium sulfate
|
Resolution 1.60 Å R-free 0.214 |
| 6WS2 Crystal structure of KRAS-K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8.5 and 2 M ammonium sulfate
|
Resolution 1.59 Å R-free 0.195 |
| 6WS2 Crystal structure of KRAS-K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8.5 and 2 M ammonium sulfate
|
Resolution 1.59 Å R-free 0.195 |
| 6WS2 Crystal structure of KRAS-K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8.5 and 2 M ammonium sulfate
|
Resolution 1.59 Å R-free 0.195 |
| 6WS2 Crystal structure of KRAS-K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris pH 8.5 and 2 M ammonium sulfate
|
Resolution 1.59 Å R-free 0.195 |
| 6WS4 Crystal structure of KRAS-G12D/K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.3；293 K；3.0 % Xylitol, 0.2 M ammonium acetate and 2.2 M ammonium sulfate
|
Resolution 1.84 Å R-free 0.158 |
| 6WS4 Crystal structure of KRAS-G12D/K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 TCE 3,3',3''-phosphanetriyltripropanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.3；293 K；3.0 % Xylitol, 0.2 M ammonium acetate and 2.2 M ammonium sulfate
|
Resolution 1.84 Å R-free 0.158 |
| 6WS4 Crystal structure of KRAS-G12D/K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12D, K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.3；293 K；3.0 % Xylitol, 0.2 M ammonium acetate and 2.2 M ammonium sulfate
|
Resolution 1.84 Å R-free 0.158 |
| 6WS4 Crystal structure of KRAS-G12D/K104Q mutant, GDP-bound Deposited 2020-04-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：G12D, K104Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.3；293 K；3.0 % Xylitol, 0.2 M ammonium acetate and 2.2 M ammonium sulfate
|
Resolution 1.84 Å R-free 0.158 |
| 6XGU Crystal Structure of KRAS-Q61R (GMPPNP-bound) in complex with RAS-binding domain (RBD) and cysteine-rich domain (CRD) of RAF1/CRAF Deposited 2020-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：Q61R | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 3 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.8；293 K；100 mM Tris 7.8, 200 mM KBr, 200 mM KSCN, 3% PGA, 0.35 mM D-myo-phosphatidylinositol 3,4,5-triphosphate
|
Resolution 2.70 Å R-free 0.236 |
| 6XGV Crystal Structure of KRAS-G13D (GMPPNP-bound) in complex with RAS-binding domain (RBD) and cysteine-rich domain (CRD) of RAF1/CRAF Deposited 2020-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 3 GOL GLYCEROL × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；100 mM sodium cacodylate pH 6.5, 700 mM sodium acetate, 0.35 mM D-myo-phosphatidylinositol 3,4,5-triphosphate
|
Resolution 2.11 Å R-free 0.204 |
| 6XHB Crystal Structure of wild-type KRAS (GMPPNP-bound) in complex with RAS-binding domain (RBD) and cysteine-rich domain (CRD) of RAF1/CRAF (crystal form II) Deposited 2020-06-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 3 GOL GLYCEROL × 2 IPA ISOPROPYL ALCOHOL × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；100 mM sodium cacodylate pH 6.5, 200 mM sodium citrate, 15% 2-propanol, 0.25% (w/v) n-octyl-beta-D-glucoside, 0.35 mM D-myo-phosphatidylinositol 3,4,5-triphosphate, and 0.25% (w/v) n-dodecyl-beta-D-maltoside
|
Resolution 2.50 Å R-free 0.221 |
| 6YR8 Affimer K6 - KRAS protein complex Deposited 2020-04-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；0.1M sodium acetate, 25% w/v PEG 4000, 0.2M ammonium sulfate, 5% MPD
|
Resolution 1.90 Å R-free 0.246 |
| 6YXW Affimer K3 - KRAS protein complex Deposited 2020-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–167（167 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；291 K；2M ammonium sulfate, 0.2M potassium sodium tartrate, 0.1M tri-sodium citrate
|
Resolution 2.06 Å R-free 0.278 |
| 6YXW Affimer K3 - KRAS protein complex Deposited 2020-05-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–167（167 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；291 K；2M ammonium sulfate, 0.2M potassium sodium tartrate, 0.1M tri-sodium citrate
|
Resolution 2.06 Å R-free 0.278 |
| 6ZL5 CRYSTAL STRUCTURE OF KRAS-G12D(C118S) IN COMPLEX WITH BI-2852 AND GDP Deposited 2020-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 F0K (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；278 K；2M Ammonium sulfate
100mM Sodium cacodylate
200mM Sodium cloride
|
Resolution 1.65 Å R-free 0.209 |
| 6ZLI CRYSTAL STRUCTURE OF KRAS-G12D IN COMPLEX WITH COMPOUND 13 AND GCP Deposited 2020-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；278 K；51.8% MPD
50mM MES PH= 6.4
|
Resolution 1.73 Å R-free 0.220 |
| 6ZLI CRYSTAL STRUCTURE OF KRAS-G12D IN COMPLEX WITH COMPOUND 13 AND GCP Deposited 2020-06-30 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 QME 2-[(2~{R})-piperidin-2-yl]-1~{H}-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；278 K；51.8% MPD
50mM MES PH= 6.4
|
Resolution 1.73 Å R-free 0.220 |
| 7A1X KRASG12C GDP form in complex with Cpd1 Deposited 2020-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 QWB 3-(imidazol-1-ylmethyl)-1~{H}-indole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；TRIS 100mM - PEG 4K 23% - Na Acet 100mM - pH8.5
|
Resolution 1.32 Å R-free 0.174 |
| 7A1Y KRASG12C GDP form in complex with Cpd2 Deposited 2020-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Mutation：G12C | QWH ~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；HEPES 100mM - (NH4)2SO4 2.25M - pH7.5
|
Resolution 2.00 Å R-free 0.210 |
| 7ACA CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 Deposited 2020-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain D
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 R6W (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Morpheus Screen D12
Morpheus Alcohol 10%
Morpheus Buffer 3
MPD_P1K_P3350 37.5% w/v
|
Resolution 1.57 Å R-free 0.205 |
| 7ACA CRYSTAL STRUCTURE OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 Deposited 2020-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
Chain C
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 R6W (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Morpheus Screen D12
Morpheus Alcohol 10%
Morpheus Buffer 3
MPD_P1K_P3350 37.5% w/v
|
Resolution 1.57 Å R-free 0.205 |
| 7ACF CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 Deposited 2020-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 R6W (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；278 K；Morpheus Screen E9
|
Resolution 1.91 Å R-free 0.198 |
| 7ACF CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747 Deposited 2020-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
1–169（169 aa）
Chain D
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 R6W (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；278 K；Morpheus Screen E9
|
Resolution 1.91 Å R-free 0.198 |
| 7ACH CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 Deposited 2020-09-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Not recorded | R6W (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；278 K；MPD 51% v/v
50mM MES pH 6.4
|
Resolution 1.90 Å R-free 0.214 |
| 7ACQ CRYSTAL STRUCTURE OF INACTIVE KRAS G12D (GDP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747 Deposited 2020-09-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
Chain C
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 3 MG MAGNESIUM ION × 3 R6W (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；278 K；200 mM CaCl2
100 mM MES pH6
PEG6000 20% W/v
|
Resolution 1.86 Å R-free 0.210 |
| 7C40 MgGDP bound KRAS G12V Deposited 2020-05-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–168（168 aa）
|
Mutation：G12V | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；Polyethylene glycol 3,350, 0.2M potassium nitrate (pH 6.8)
|
Resolution 2.52 Å R-free 0.226 |
| 7C41 KRAS G12V and H-REV107 peptide complex Deposited 2020-05-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–168（168 aa）
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；polyethylene glycol 3350, 0.2 M potassium nitrate at pH 6.8
|
Resolution 2.28 Å R-free 0.283 |
| 7C41 KRAS G12V and H-REV107 peptide complex Deposited 2020-05-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain J
1–168（168 aa）
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；polyethylene glycol 3350, 0.2 M potassium nitrate at pH 6.8
|
Resolution 2.28 Å R-free 0.283 |
| 7C41 KRAS G12V and H-REV107 peptide complex Deposited 2020-05-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain M
1–168（168 aa）
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；polyethylene glycol 3350, 0.2 M potassium nitrate at pH 6.8
|
Resolution 2.28 Å R-free 0.283 |
| 7C41 KRAS G12V and H-REV107 peptide complex Deposited 2020-05-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
1–168（168 aa）
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；polyethylene glycol 3350, 0.2 M potassium nitrate at pH 6.8
|
Resolution 2.28 Å R-free 0.283 |
| 7EW9 GDP-bound KRAS G12D in complex with TH-Z816 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 05C 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.5；293.15 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 2.13 Å R-free 0.257 |
| 7EW9 GDP-bound KRAS G12D in complex with TH-Z816 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 05C 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazin-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.5；293.15 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 2.13 Å R-free 0.257 |
| 7EW9 GDP-bound KRAS G12D in complex with TH-Z816 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.5；293.15 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 2.13 Å R-free 0.257 |
| 7EWA GDP-bound KRAS G12D in complex with TH-Z827 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 05F 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.5；297 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 2.25 Å R-free 0.258 |
| 7EWA GDP-bound KRAS G12D in complex with TH-Z827 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 05F 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.5；297 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 2.25 Å R-free 0.258 |
| 7EWA GDP-bound KRAS G12D in complex with TH-Z827 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8.5；297 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 2.25 Å R-free 0.258 |
| 7EWB GDP-bound KRAS G12D in complex with TH-Z835 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 05I 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；297 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 1.99 Å R-free 0.246 |
| 7EWB GDP-bound KRAS G12D in complex with TH-Z835 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 05I 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；297 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 1.99 Å R-free 0.246 |
| 7EWB GDP-bound KRAS G12D in complex with TH-Z835 Deposited 2021-05-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 05I 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；297 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26 % (w/v) PEG 3350
|
Resolution 1.99 Å R-free 0.246 |
| 7KFZ Structure of a ternary KRas(G13D)-SOS complex Deposited 2020-10-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–169（169 aa）
Chain C
1–169（169 aa）
|
Mutation：G13D Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.47 Å |
| 7KMR Crystal structure analysis of human KRAS mutant Deposited 2020-11-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–185（185 aa）
|
Mutation：A59E | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；300 K；1.5 M sodium malonate, 0.1 M HEPES, pH 7.5
|
Resolution 1.51 Å R-free 0.197 |
| 7KYZ Solution structures of full-length K-RAS bound to GDP Deposited 2020-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–188（188 aa）
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 6.5；298 K；Ionic strength (raw mmCIF value) 0.15；Pressure 1
NMR sample composition
0.7-0.9 mM [U-100% 15N] GTPase KRas, 20 mM [U-2H] MES, 100 mM potassium chloride, 50 mM sodium chloride, 2 mM MgCl2, 1 mM [U-2H] TCEP, 7 mM [U-2H] D2O, 0.05 % sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.7-0.9 mM [U-13C; U-15N] GTPase KRas, 20 mM [U-2H] MES, 100 mM potassium chloride, 50 mM sodium chloride, 2 mM MgCl2, 1 mM [U-2H] TCEP, 7 mM [U-2H] D2O, 0.05 % sodium azide, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 7LC1 Crystal Structure of KRAS4b (GMPPNP-bound) in complex with the RBD-PH domains of SIN1 Deposited 2021-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：Q25A | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, 100 mM HEPES (N-2-hydroxyethyl piperazine-N-ethane sulfonic acid) pH 7.5, 25% PEG 3350
|
Resolution 2.35 Å R-free 0.279 |
| 7LC1 Crystal Structure of KRAS4b (GMPPNP-bound) in complex with the RBD-PH domains of SIN1 Deposited 2021-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–169（169 aa）
|
Mutation：Q25A | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, 100 mM HEPES (N-2-hydroxyethyl piperazine-N-ethane sulfonic acid) pH 7.5, 25% PEG 3350
|
Resolution 2.35 Å R-free 0.279 |
| 7LC2 Crystal Structure of KRAS4b-Q61R (GMPPNP-bound) in complex with the RAS-binding domain (RBD) of SIN1 Deposited 2021-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：Q61R Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；100mM MMT buffer (DL-malic acid, MES and Tris base in 1:2:2 ratio) pH 5, 25% PEG (polyethylene glycol) 1500
|
Resolution 2.70 Å R-free 0.287 |
| 7LC2 Crystal Structure of KRAS4b-Q61R (GMPPNP-bound) in complex with the RAS-binding domain (RBD) of SIN1 Deposited 2021-01-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：Q61R Non-standard monomer：Yes (specific site not provided by mmCIF) | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；100mM MMT buffer (DL-malic acid, MES and Tris base in 1:2:2 ratio) pH 5, 25% PEG (polyethylene glycol) 1500
|
Resolution 2.70 Å R-free 0.287 |
| 7LGI The haddock model of GDP KRas in complex with promazine using chemical shift perturbations and intermolecular NOEs Deposited 2021-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 P2Z Promazine × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 115；Pressure 1 PA
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 115；Pressure 1 PA
NMR sample composition
0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM P2Z, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition
0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM P2Z, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 100% D2O | 100% D2O
|
Resolution not provided |
| 7MQU The haddock model of GDP KRas in complex with promethazine using NMR chemical shift perturbations Deposited 2021-05-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 ZM7 (2R)-N,N-dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 115；Pressure 1
NMR measurement conditions
pH 7.4；298 K；Ionic strength (raw mmCIF value) 115；Pressure 1
NMR sample composition
0.8 mM [U-99% 13C; U-99% 15N] GTPase KRas, 1.0 mM PMZ, 5 mM [U-99% 2H] DTT, 25 mM sodium phosphate, 50 mM sodium chloride, 10 uM [U-99% 2H] DSS, 5 mM MAGNESIUM ION, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
0.8 mM [U-99% 13C; U-99% 15N] GTPase KRas, 1.0 mM PMZ, 5 mM [U-99% 2H] DTT, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 10 uM [U-99% 2H] DSS, 100% D2O | 100% D2O
|
Resolution not provided |
| 7NY8 Affimer K69 - KRAS protein complex Deposited 2021-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–167（167 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1M imidazole, 0.1M MES monohydrate, 20% w/v PEG 500 MME, 10% w/v PEG 20000, 0.12M 1,6-hexanediol, 0.12M 1,2-propanediol, 0.12M 1,4-butanediol, 0.12M 1-butanol, 0.12M 2-propanol, 0.12M 1,3-propanediol
|
Resolution 1.80 Å R-free 0.210 |
| 7NY8 Affimer K69 - KRAS protein complex Deposited 2021-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–167（167 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；0.1M imidazole, 0.1M MES monohydrate, 20% w/v PEG 500 MME, 10% w/v PEG 20000, 0.12M 1,6-hexanediol, 0.12M 1,2-propanediol, 0.12M 1,4-butanediol, 0.12M 1-butanol, 0.12M 2-propanol, 0.12M 1,3-propanediol
|
Resolution 1.80 Å R-free 0.210 |
| 7O70 KRasG12C ligand complex Deposited 2021-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | V4T 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2 × 1 MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM HEPES pH 7.4, 100mM NaCl, 2mM MgSO4
|
Resolution 1.18 Å R-free 0.257 |
| 7O70 KRasG12C ligand complex Deposited 2021-04-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Not recorded | V4T 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2 × 1 MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM HEPES pH 7.4, 100mM NaCl, 2mM MgSO4
|
Resolution 1.18 Å R-free 0.257 |
| 7OO7 KRasG12C ligand complex Deposited 2021-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Mutation：G12C | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 VLE 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；50mM HEPES 100mM NaCl 2mM MgSO4
|
Resolution 1.48 Å R-free 0.226 |
| 7OO7 KRasG12C ligand complex Deposited 2021-05-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–164（164 aa）
|
Mutation：G12C | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 VLE 1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；50mM HEPES 100mM NaCl 2mM MgSO4
|
Resolution 1.48 Å R-free 0.226 |
| 7Q9U Crystal structure of the high affinity KRas mutant PDE6D complex Deposited 2021-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain AAA
1–185（185 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GDP GUANOSINE-5'-DIPHOSPHATE × 1 FAR FARNESYL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M Ammonium sulphate, 0.1 M tri sodium citrate pH 5.6, 15 % w/v PEG 4000
|
Resolution 2.24 Å R-free 0.255 |
| 7Q9U Crystal structure of the high affinity KRas mutant PDE6D complex Deposited 2021-11-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain BBB
1–185（185 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GDP GUANOSINE-5'-DIPHOSPHATE × 1 FAR FARNESYL × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M Ammonium sulphate, 0.1 M tri sodium citrate pH 5.6, 15 % w/v PEG 4000
|
Resolution 2.24 Å R-free 0.255 |
| 7R0M KRasG12C in complex with GDP and JDQ443 Deposited 2022-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 H2T 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% PEG 4000, 0.1 M HEPES pH 7.5, 0.2 M CaCl2
|
Resolution 1.61 Å R-free 0.249 |
| 7R0M KRasG12C in complex with GDP and JDQ443 Deposited 2022-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 H2T 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% PEG 4000, 0.1 M HEPES pH 7.5, 0.2 M CaCl2
|
Resolution 1.61 Å R-free 0.249 |
| 7R0N KRasG12C in complex with GDP and compound 2 Deposited 2022-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 H40 ~{N}-[4-[2-bromanyl-6-(2-hydroxyethylamino)pyridin-4-yl]sulfanylphenyl]propanamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；33% PEG 6000, 0.01 M NaCitrate
|
Resolution 1.20 Å R-free 0.222 |
| 7R0Q KRasG12C in complex with GDP and compound 3 Deposited 2022-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 H0O ~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG 4000, 0.1 M TRIS HCl pH 8.5, 0.2 M CaCl2
|
Resolution 1.95 Å R-free 0.292 |
| 7R0Q KRasG12C in complex with GDP and compound 3 Deposited 2022-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 H0O ~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG 4000, 0.1 M TRIS HCl pH 8.5, 0.2 M CaCl2
|
Resolution 1.95 Å R-free 0.292 |
| 7ROV KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 Deposited 2021-08-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–188（188 aa）
|
Mutation：G12D | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；100mM Bis-Tris and 25% PEG 4000
|
Resolution 1.32 Å R-free 0.216 |
| 7ROV KRAS G12D Mutant in complex with GMPPCP and cyclic peptide MP-9903 Deposited 2021-08-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–188（188 aa）
|
Mutation：G12D | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；100mM Bis-Tris and 25% PEG 4000
|
Resolution 1.32 Å R-free 0.216 |
| 7RP2 Crystal structure of Kas G12C in complex with 2H11 CLAMP Deposited 2021-08-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 CAC CACODYLATE ION × 3 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.1 M sodium cacodylate pH 6.5, 40% 2-methyl 2,4-pentanediol (MPD), 7% PEG 8000, 0.5% ethyl acetate, 10 mM spermine tetrahydrochloride
|
Resolution 2.20 Å R-free 0.225 |
| 7RP4 Crystal structure of KRAS G12C in complex with GNE-1952 Deposited 2021-08-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
|
Mutation：G12C | MKZ 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.10% n-Octyl-B-D-glucoside, 0.1 M sodium citrate pH 5.5, 22% PEG 3350
|
Resolution 2.15 Å R-free 0.253 |
| 7RP4 Crystal structure of KRAS G12C in complex with GNE-1952 Deposited 2021-08-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–169（168 aa）
|
Mutation：G12C | MKZ 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；0.10% n-Octyl-B-D-glucoside, 0.1 M sodium citrate pH 5.5, 22% PEG 3350
|
Resolution 2.15 Å R-free 0.253 |
| 7RSC NMR-driven structure of the KRAS4B-G12D "alpha-alpha" dimer on a lipid bilayer nanodisc Deposited 2021-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
2–185（184 aa）
Chain B
2–185（184 aa）
|
Mutation：G12D Mutation：G12D | GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 2 MG MAGNESIUM ION × 2 7Q9 [(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate × 128 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 32 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；288 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
80 uM ILV 13C-methyl; Lys 15N-amide KRAS4B, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 7RSE NMR-driven structure of the KRAS4B-G12D "alpha-beta" dimer on a lipid bilayer nanodisc Deposited 2021-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
2–185（184 aa）
Chain B
2–185（184 aa）
|
Mutation：G12D Mutation：G12D | GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 2 MG MAGNESIUM ION × 2 7Q9 [(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate × 128 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine × 32 |
SOLUTION NMR
NMR measurement conditions
pH 7.4；288 K；Ionic strength (raw mmCIF value) 100；Pressure 1
NMR sample composition
80 uM ILV 13C-methyl; Lys 15N-amide KRAS4B, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 7SCW KRAS full length wild-type in complex with RGL1 Ras association domain Deposited 2021-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–188（188 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；0.05M Magnesium acetate tetrahydrate, 0.1M MES (pH 6.5), 26% v/v PEG 400
|
Resolution 1.98 Å R-free 0.192 |
| 7SCX KRAS full-length G12V in complex with RGL1 Ras association domain Deposited 2021-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–188（188 aa）
|
Mutation：G12V | MG MAGNESIUM ION × 2 GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE × 2 PO4 PHOSPHATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.1M BIS-TRIS (pH 5.5), 25% w/v PEG 3350
|
Resolution 1.96 Å R-free 0.214 |
| 7T47 KRAS G12D (GppCp) with MRTX-1133 Deposited 2021-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
Fragment：UNP residues 1-164
|
Mutation：G12D, C51S, C80L, C118S | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1 M Bis-Tris, pH 5.5, 0.1 M sodium acetate, 8% v/v isopropanol, 22% PEG4000
|
Resolution 1.27 Å R-free 0.172 |
| 7TLE Crystal Structure of small molecule beta-lactone 1 covalently bound to K-Ras(G12S) Deposited 2022-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Mutation：G12S | MG MAGNESIUM ION × 1 I6T (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；0.1 M sodium acetate, 30% w/v PEG MME 2K, 0.2 M ammonium sulfate
|
Resolution 1.99 Å R-free 0.234 |
| 7TLG Crystal Structure of small molecule beta-lactone 5 covalently bound to K-Ras(G12S) Deposited 2022-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Mutation：G12S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 I7H (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M MES, 30% PEG 4K
|
Resolution 1.80 Å R-free 0.233 |
| 7TLG Crystal Structure of small molecule beta-lactone 5 covalently bound to K-Ras(G12S) Deposited 2022-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–164（164 aa）
|
Mutation：G12S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 I7H (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M MES, 30% PEG 4K
|
Resolution 1.80 Å R-free 0.233 |
| 7TLK Crystal Structure of K-Ras(G12S) Deposited 2022-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Mutation：G12S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.7；293 K；0.1 M Tris, 0.2 M CaCl2, 25% PEG 4K
|
Resolution 1.71 Å R-free 0.205 |
| 7TLK Crystal Structure of K-Ras(G12S) Deposited 2022-01-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–164（164 aa）
|
Mutation：G12S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.7；293 K；0.1 M Tris, 0.2 M CaCl2, 25% PEG 4K
|
Resolution 1.71 Å R-free 0.205 |
| 7U8H Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit Deposited 2022-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V | 2XO 1H-benzimidazol-2-ylmethanethiol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 LX6 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291.15 K；30% PEG3350, 0.1 M bicine pH 8.5, 0.2 M ammonium sulfate
|
Resolution 1.70 Å R-free 0.199 |
| 7U8H Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit Deposited 2022-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12V | 2XO 1H-benzimidazol-2-ylmethanethiol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 LX6 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291.15 K；30% PEG3350, 0.1 M bicine pH 8.5, 0.2 M ammonium sulfate
|
Resolution 1.70 Å R-free 0.199 |
| 7U8H Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit Deposited 2022-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12V | 2XO 1H-benzimidazol-2-ylmethanethiol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291.15 K；30% PEG3350, 0.1 M bicine pH 8.5, 0.2 M ammonium sulfate
|
Resolution 1.70 Å R-free 0.199 |
| 7U8H Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit Deposited 2022-03-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：G12V | 2XO 1H-benzimidazol-2-ylmethanethiol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291.15 K；30% PEG3350, 0.1 M bicine pH 8.5, 0.2 M ammonium sulfate
|
Resolution 1.70 Å R-free 0.199 |
| 7VVB Crystal Structure of KRas4A(GMPPNP-bound) in complex with the Ras-binding domain(RBD) of SIN1 Deposited 2021-11-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–189（189 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；278 K；PEG 5000 MME
|
Resolution 1.70 Å R-free 0.197 |
| 7YUZ Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP8784 Deposited 2022-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 IOD IODIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Ammonium iodide, 20.0 %w/v Polyethylene glycol 3,350, and 25%v/v Ethylene glycol as a cryoprotectant
|
Resolution 1.88 Å R-free 0.298 |
| 7YV1 Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab Deposited 2022-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.0 %v/v Tacsimate (pH 5.0), 0.1 M tri-Sodium citrate (pH 5.6), 16.0 %w/v Polyethylene glycol 3,350, and 25 %v/v Ethylene glycerol as a cryoprotectant
|
Resolution 1.45 Å R-free 0.277 |
| 8AFB CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) Deposited 2022-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 LXD (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；10% PEG8000, 10% PEG1000
|
Resolution 1.12 Å R-free 0.222 |
| 8AFC CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 Deposited 2022-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 LXK 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；100mM NaAc pH 5, 1.5M Ammoniumsulfate
|
Resolution 2.41 Å R-free 0.266 |
| 8AFC CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 Deposited 2022-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；100mM NaAc pH 5, 1.5M Ammoniumsulfate
|
Resolution 2.41 Å R-free 0.266 |
| 8AFD CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a Deposited 2022-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 2XO 1H-benzimidazol-2-ylmethanethiol × 1 MG MAGNESIUM ION × 1 LXU (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；297 K；100mM PCB pH 5.9, 20% PEG 1500
|
Resolution 1.63 Å R-free 0.265 |
| 8AFD CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a Deposited 2022-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 2XO 1H-benzimidazol-2-ylmethanethiol × 1 MG MAGNESIUM ION × 1 LXU (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；297 K；100mM PCB pH 5.9, 20% PEG 1500
|
Resolution 1.63 Å R-free 0.265 |
| 8AFD CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a Deposited 2022-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 2XO 1H-benzimidazol-2-ylmethanethiol × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；297 K；100mM PCB pH 5.9, 20% PEG 1500
|
Resolution 1.63 Å R-free 0.265 |
| 8AFD CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a Deposited 2022-07-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 2XO 1H-benzimidazol-2-ylmethanethiol × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；297 K；100mM PCB pH 5.9, 20% PEG 1500
|
Resolution 1.63 Å R-free 0.265 |
| 8AQ5 KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16 Deposited 2022-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 NZ6 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；25% PEG 3350, 0.1 M sodium acetate
|
Resolution 1.80 Å R-free 0.215 |
| 8AQ7 KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 Deposited 2022-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 NZX 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30 % PEG 4000, 0.1 M Tris pH 8.5, 0.2 M MgCl2
|
Resolution 1.65 Å R-free 0.253 |
| 8AQ7 KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 Deposited 2022-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 NZX 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30 % PEG 4000, 0.1 M Tris pH 8.5, 0.2 M MgCl2
|
Resolution 1.65 Å R-free 0.253 |
| 8AZR KRAS in complex with precursor 1 Deposited 2022-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 LR4 (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.2mM Magnesiumchloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.60 Å R-free 0.232 |
| 8AZV KRAS in complex with BI-2865 Deposited 2022-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 OFU (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.05 Å R-free 0.173 |
| 8AZX KRAS-G12C in complex with BI-2865 Deposited 2022-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 OFU (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.04 Å R-free 0.197 |
| 8AZY KRAS-G12D in complex with BI-2865 Deposited 2022-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 4 OFU (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.09 Å R-free 0.197 |
| 8AZZ KRAS-G12V in complex with BI-2865 Deposited 2022-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 OFU (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.02 Å R-free 0.167 |
| 8B00 KRAS-G13D in complex with BI-2865 Deposited 2022-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 3 OFU (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.04 Å R-free 0.161 |
| 8B6I KRasG12C ligand complex Deposited 2022-09-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 PQI 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350
LITHIUM SULFATE
|
Resolution 1.70 Å R-free 0.241 |
| 8B6I KRasG12C ligand complex Deposited 2022-09-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 PQI 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350
LITHIUM SULFATE
|
Resolution 1.70 Å R-free 0.241 |
| 8B78 KRasG12C ligand complex Deposited 2022-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 PUO 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 3350
LITHIUM SULFATE
|
Resolution 1.11 Å R-free 0.236 |
| 8BLR G13D mutant of KRAS4b (2-169) bound to GDP with the switch-I in fully open conformation Deposited 2022-11-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–169（168 aa）
|
Mutation：G13D | GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；293 K；2.4M sodium malonate pH 7
|
Resolution 1.40 Å R-free 0.144 |
| 8CPR G13D mutant of KRAS4b (2-169) bound to GDP with the switch-I in fully open conformation crystallized in sodium potassium phosphate buffer Deposited 2023-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
2–169（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.4 M Na/K Phosphate pH around 8.8
OR
0.9 M Na/K Phosphate pH 9.1 (sodium potassium phosphate), 0.5 M Na/K Phosphate pH 8.3
|
Resolution 2.00 Å R-free 0.248 |
| 8DNI Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1 Deposited 2022-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 U4L (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.001M MgCl2, 0.1M MES pH6.5, 30% PEG4000
|
Resolution 1.50 Å R-free 0.254 |
| 8ECR KRAS4B 1-185 (C185S) bound to GDP-Mg2+ Deposited 2022-09-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–185（185 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；20% PEG8000, 200 mM Magnesium chloride, 100 mM Tris-HCl pH 8.5
|
Resolution 1.42 Å R-free 0.169 |
| 8ECR KRAS4B 1-185 (C185S) bound to GDP-Mg2+ Deposited 2022-09-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–185（185 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；20% PEG8000, 200 mM Magnesium chloride, 100 mM Tris-HCl pH 8.5
|
Resolution 1.42 Å R-free 0.169 |
| 8EDY KRAS4b A146T 1-185 bound to GDP Deposited 2022-09-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–185（185 aa）
|
Mutation：A146T | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；22% PEG3350, 200 mM lithium citrate, 10 uM GDP, 1 mM magnesium chloride, 2 mM DTT, 20 mM sodium chloride, 10 mM Tris-HCl, pH 8
|
Resolution 1.18 Å R-free 0.172 |
| 8EER KRAS4B A146V 1-185 bound to GDP Deposited 2022-09-07 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–185（185 aa）
|
Mutation：A146V | GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；22% PEG3350, 200 mM lithium citrate, 10 mM Tris-HCl pH 8, 20 mM NaCl, 2 mM DTT, 1 mM magnesium chloride, 10 uM GDP, 12.8 mg/mL KRAS4B A146V
|
Resolution 1.18 Å R-free 0.172 |
| 8EIE KRAS4b K117N 1-185 bound to GNP-Mg2+ Deposited 2022-09-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–185（185 aa）
|
Mutation：K117N | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293.15 K；30% PEG4000, 0.2 M sodium acetate, 0.1 M Tris-HCl pH 8.5, 20 mM sodium chloride, 1 mM magnesium chloride, 2 mM DTT, 2 mM GNP, 15 mg/ml KRAS K117N
|
Resolution 1.41 Å R-free 0.205 |
| 8EPW Crystal Structure of KRAS4b-G13D (GMPPNP-bound) in complex with RAS-binding domain (RBD) of RAF1/CRAF Deposited 2022-10-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15 M potassium bromide, 30% PEG 2000 MME
|
Resolution 2.00 Å R-free 0.253 |
| 8EZG Monobody 12D1 bound to KRAS(G12D) Deposited 2022-10-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–168（168 aa）
|
Mutation：G12D, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；2.8 M sodium acetate trihydrate
|
Resolution 2.52 Å R-free 0.213 |
| 8FMJ Crystal structure of human KRAS in space group R32 Deposited 2022-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Tris 0.1 M pH 7.8 - 8.0
NaAc 0.2 M
PEG3350 30-34%
|
Resolution 1.33 Å R-free 0.167 |
| 8FMK Crystal structure of human KRAS with extended switch I loop Deposited 2022-12-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；(NH)4Cl 0.2 M
PEG3350 20-24%
|
Resolution 1.48 Å R-free 0.237 |
| 8G42 KRAS G12C complex with GDP imaged on a cryo-EM imaging scaffold Deposited 2023-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.02 Å |
| 8G47 KRAS G12C complex with GDP and AMG 510 imaged on a cryo-EM imaging scaffold Deposited 2023-02-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12C | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MOV AMG 510 (bound form) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.19 Å |
| 8G4F KRAS G12V complex with GDP imaged on a cryo-EM imaging scaffold Deposited 2023-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–166（166 aa）
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.91 Å |
| 8G4H KRAS G13C complex with GDP imaged on a cryo-EM imaging scaffold Deposited 2023-02-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G13C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.87 Å |
| 8G9P Tricomplex of RMC-4998, KRAS G12C, and CypA Deposited 2023-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 YV2 (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；22% PEG 3350, 100 mM NaCl
|
Resolution 1.50 Å R-free 0.188 |
| 8G9P Tricomplex of RMC-4998, KRAS G12C, and CypA Deposited 2023-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 YV2 (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；291 K；22% PEG 3350, 100 mM NaCl
|
Resolution 1.50 Å R-free 0.188 |
| 8G9Q Tricomplex of Compound-1, KRAS G12C, and CypA Deposited 2023-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 YV6 methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；22% PEG 3350, 100 mM NaCl, 100 mM Bis-Tris pH 5.5
|
Resolution 1.40 Å R-free 0.214 |
| 8I5E Crystal structure of HLA-A*11:01 in complex with KRAS peptide (VVGAGGVGK) Deposited 2023-01-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain P
8–16（9 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；0.1 M Tris. 8.0. 25% v/v PEG 350 MME.
|
Resolution 2.20 Å R-free 0.235 |
| 8JGD GDP-bound KRAS G12C in complex with YK-8S Deposited 2023-05-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 DWI (2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxidanyl-propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；200mM calcium acetate,100mM MES(PH 5.5-6.5),PEG 8000 16%-24%
|
Resolution 1.60 Å R-free 0.201 |
| 8JHL GDP-bound KRAS G12D in complex with YK-8S Deposited 2023-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 DNU 1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxidanyl-propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；200mM calcium acetate,100mM MES(PH 5.5-6.5),PEG 8000 16%-24%
|
Resolution 2.10 Å R-free 0.208 |
| 8JJS Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor AP10343 Deposited 2023-05-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
2–174（173 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.0 M Ammonium sulfate, 25 %(v/v) Ethylene glycol as cryoprotectant
|
Resolution 1.53 Å R-free 0.242 |
| 8K4T Crystal structure of HLA-A*11:01 in complex with KRAS G12C peptide (VVVGACGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
7–16（10 aa）
|
Mutation：G12C | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate,Sodium cacodylate pH 6.0, PEG 4000
|
Resolution 2.30 Å R-free 0.316 |
| 8K4T Crystal structure of HLA-A*11:01 in complex with KRAS G12C peptide (VVVGACGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain F
7–16（10 aa）
|
Mutation：G12C | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate,Sodium cacodylate pH 6.0, PEG 4000
|
Resolution 2.30 Å R-free 0.316 |
| 8K4V Crystal structure of HLA-A*11:01 in complex with KRAS G12R peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
7–16（10 aa）
|
Mutation：G12R | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 3.10 Å R-free 0.347 |
| 8K4V Crystal structure of HLA-A*11:01 in complex with KRAS G12R peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain F
7–16（10 aa）
|
Mutation：G12R | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 3.10 Å R-free 0.347 |
| 8K4V Crystal structure of HLA-A*11:01 in complex with KRAS G12R peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain I
7–16（10 aa）
|
Mutation：G12R | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 3.10 Å R-free 0.347 |
| 8K4V Crystal structure of HLA-A*11:01 in complex with KRAS G12R peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain L
7–16（10 aa）
|
Mutation：G12R | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 3.10 Å R-free 0.347 |
| 8K50 Crystal structure of HLA-A*11:01 in complex with KRAS G12V peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
7–16（10 aa）
|
Mutation：G12V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 2.80 Å R-free 0.281 |
| 8K50 Crystal structure of HLA-A*11:01 in complex with KRAS G12V peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain F
7–16（10 aa）
|
Mutation：G12V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 2.80 Å R-free 0.281 |
| 8K50 Crystal structure of HLA-A*11:01 in complex with KRAS G12V peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain I
7–16（10 aa）
|
Mutation：G12V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 2.80 Å R-free 0.281 |
| 8K50 Crystal structure of HLA-A*11:01 in complex with KRAS G12V peptide (VVVGARGVGK) Deposited 2023-07-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain L
7–16（10 aa）
|
Mutation：G12V | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；Ammonium sulfate, Sodium cacodylate, PEG 4000
|
Resolution 2.80 Å R-free 0.281 |
| 8ONV KRAS-G13D in complex with BI-2493 Deposited 2023-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 VU6 (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；0.2mM MgCl2, 15-27% PEG 2000, 100mM sodium acetate pH=4.4
|
Resolution 1.01 Å R-free 0.157 |
| 8QU8 PROTAC-mediated complex of KRAS with VHL/Elongin-B/Elongin-C/Cullin-2/Rbx1 Deposited 2023-10-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric |
Chain F
1–164（164 aa）
|
Not recorded | ZN ZINC ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 WYL (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 8QUG KRAS-G12C in Complex with Compound 1 Deposited 2023-10-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 WYU (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；25% PEG3350, 0.1 M BisTris, 0.27M NH4Ac
|
Resolution 1.56 Å R-free 0.222 |
| 8QVU Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
1–188（188 aa）
|
Not recorded | WYL (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；20% w/v PEG 8000, 0.2 M lithium chloride, 0.1 M Tris pH 8.0
|
Resolution 2.24 Å R-free 0.287 |
| 8QVU Crystal Structure of ligand ACBI3 in complex with KRAS G12D C118S GDP and pVHL:ElonginC:ElonginB complex Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–188（188 aa）
|
Not recorded | PO4 PHOSPHATE ION × 1 WYL (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；20% w/v PEG 8000, 0.2 M lithium chloride, 0.1 M Tris pH 8.0
|
Resolution 2.24 Å R-free 0.287 |
| 8QW6 Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
1–169（169 aa）
|
Mutation：G12V, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 X4R (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；200 mM sodium citrate, 100 mM BIS-TRIS propane pH 8.5, 20% w/v polyethylene glycol 3350
|
Resolution 2.20 Å R-free 0.295 |
| 8QW6 Crystal Structure of compound 3 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
|
Mutation：G12V, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 X4R (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；200 mM sodium citrate, 100 mM BIS-TRIS propane pH 8.5, 20% w/v polyethylene glycol 3350
|
Resolution 2.20 Å R-free 0.295 |
| 8QW7 Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
|
Mutation：G12V, C118S | X53 (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；200 mM Lithium sulfate monohydrate, 100 mM BIS-TRIS propane pH 5.5, 25% w/v polyethylene glycol 3350
|
Resolution 2.36 Å R-free 0.273 |
| 8QW7 Crystal Structure of compound 4 in complex with KRAS G12V C118S GDP and pVHL:ElonginC:ElonginB Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain E
1–169（169 aa）
|
Mutation：G12V, C118S | X53 (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；200 mM Lithium sulfate monohydrate, 100 mM BIS-TRIS propane pH 5.5, 25% w/v polyethylene glycol 3350
|
Resolution 2.36 Å R-free 0.273 |
| 8R7W Kras G12D in complex with compound 3 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 YLE 8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；53.4 % (v/v) 2-methyl-2,4-pentanediol and 0.05 M MES pH 6.4
|
Resolution 1.16 Å R-free 0.202 |
| 8R7W Kras G12D in complex with compound 3 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 YLE 8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；53.4 % (v/v) 2-methyl-2,4-pentanediol and 0.05 M MES pH 6.4
|
Resolution 1.16 Å R-free 0.202 |
| 8R7X Kras G12D in complex with compound 4 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；53.4 % (v/v) 2-methyl-2,4-pentanediol and 0.05 M MES pH 6.4
|
Resolution 1.31 Å R-free 0.192 |
| 8R7X Kras G12D in complex with compound 4 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 YFJ 8-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；53.4 % (v/v) 2-methyl-2,4-pentanediol and 0.05 M MES pH 6.4
|
Resolution 1.31 Å R-free 0.192 |
| 8RNI HLA-A*03:01 with KRAS-G12V-10mer Deposited 2024-01-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
7–16（10 aa）
|
Not recorded | GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298 K；0.1M ammonium citrate tribasic pH7, 12% PEG 3350
|
Resolution 2.49 Å R-free 0.276 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain E
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain J
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain O
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain T
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain Y
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain d
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain i
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8RRO G12V-TCR complex with HLA-A3 Deposited 2024-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain n
7–16（10 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1M Bis-Tris Propane (pH 6.5), 0.2M Na2SO4, 14-20% PEG 3350
|
Resolution 3.50 Å R-free 0.286 |
| 8S8C Structure of Kras in complex with inhibitor MK-1084 Deposited 2024-03-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1H5U (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；30% PEG 3350
0.1M pH=9 NaH2PO4/Na2HPO4
|
Resolution 1.90 Å R-free 0.225 |
| 8STM Crystal structure of KRAS-G75A mutant, GDP-bound Deposited 2023-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
Chain C
1–169（169 aa）
Chain D
1–169（169 aa）
|
Mutation：G75A Mutation：G75A Mutation：G75A Mutation：G75A | GDP GUANOSINE-5'-DIPHOSPHATE × 4 MG MAGNESIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M Ammonium Sulfate
|
Resolution 2.00 Å R-free 0.192 |
| 8STN Crystal structure of KRAS-G12D/G75A mutant, GDP-bound Deposited 2023-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Mutation：G12D, G75A Mutation：G12D, G75A | GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 NA SODIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M Ammonium Sulfate
|
Resolution 2.03 Å R-free 0.183 |
| 8STN Crystal structure of KRAS-G12D/G75A mutant, GDP-bound Deposited 2023-05-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, G75A | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M Ammonium Sulfate
|
Resolution 2.03 Å R-free 0.183 |
| 8T4V Crystal structure of compound 1 bound to K-Ras(G12D) Deposited 2023-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 Y63 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M MES 6.5, 25% PEG4K
|
Resolution 1.47 Å R-free 0.211 |
| 8T4V Crystal structure of compound 1 bound to K-Ras(G12D) Deposited 2023-06-10 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 Y63 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M MES 6.5, 25% PEG4K
|
Resolution 1.47 Å R-free 0.211 |
| 8T71 Crystal Structure of WT KRAS4a with bound GDP and Mg ion Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–177（177 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M ammonium iodide, 2.2 M ammonium sulfate
|
Resolution 1.80 Å R-free 0.211 |
| 8T71 Crystal Structure of WT KRAS4a with bound GDP and Mg ion Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–177（177 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M ammonium iodide, 2.2 M ammonium sulfate
|
Resolution 1.80 Å R-free 0.211 |
| 8T72 Crystal structure of WT KRAS4a with bound GMPPNP and Mg ion Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–177（177 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M NaBr, 20% PEG 3350
|
Resolution 1.60 Å R-free 0.236 |
| 8T72 Crystal structure of WT KRAS4a with bound GMPPNP and Mg ion Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–177（177 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M NaBr, 20% PEG 3350
|
Resolution 1.60 Å R-free 0.236 |
| 8T72 Crystal structure of WT KRAS4a with bound GMPPNP and Mg ion Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–177（177 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M NaBr, 20% PEG 3350
|
Resolution 1.60 Å R-free 0.236 |
| 8T73 Crystal structure of KRAS4a-R151G with bound GDP and Mg ion Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：R151G | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM HEPES pH 7.4, 2 M ammonium sulfate , 0.1 M MgCl2.6H2O
|
Resolution 1.50 Å R-free 0.188 |
| 8T73 Crystal structure of KRAS4a-R151G with bound GDP and Mg ion Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：R151G | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；100 mM HEPES pH 7.4, 2 M ammonium sulfate , 0.1 M MgCl2.6H2O
|
Resolution 1.50 Å R-free 0.188 |
| 8T74 Crystal structure of KRAS4a (GMPPNP) in complex with RAF1 (RBD) Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–177（177 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.15 M DL-malic acid (pH 7.0), 20% PEG 3350
|
Resolution 1.65 Å R-free 0.196 |
| 8T75 Crystal Structure of KRAS4a (GMPPNP) in complex with RAF1 (RBD-CRD) Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–177（177 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M sodium acetate (pH 4.6), 2 M sodium formate
|
Resolution 2.65 Å R-free 0.219 |
| 8T75 Crystal Structure of KRAS4a (GMPPNP) in complex with RAF1 (RBD-CRD) Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–177（177 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M sodium acetate (pH 4.6), 2 M sodium formate
|
Resolution 2.65 Å R-free 0.219 |
| 8T75 Crystal Structure of KRAS4a (GMPPNP) in complex with RAF1 (RBD-CRD) Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1–177（177 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M sodium acetate (pH 4.6), 2 M sodium formate
|
Resolution 2.65 Å R-free 0.219 |
| 8T75 Crystal Structure of KRAS4a (GMPPNP) in complex with RAF1 (RBD-CRD) Deposited 2023-06-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1–177（177 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M sodium acetate (pH 4.6), 2 M sodium formate
|
Resolution 2.65 Å R-free 0.219 |
| 8TBF Tricomplex of RMC-7977, KRAS WT, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
|
Resolution 1.50 Å R-free 0.210 |
| 8TBF Tricomplex of RMC-7977, KRAS WT, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
|
Resolution 1.50 Å R-free 0.210 |
| 8TBH Tricomplex of RMC-7977, KRAS G12R, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12R | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；17% PEG4000, 0.1 M imidazole, pH 8.0
|
Resolution 1.50 Å R-free 0.225 |
| 8TBH Tricomplex of RMC-7977, KRAS G12R, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12R | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；17% PEG4000, 0.1 M imidazole, pH 8.0
|
Resolution 1.50 Å R-free 0.225 |
| 8TBJ Tricomplex of RMC-7977, KRAS G12A, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12A | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
|
Resolution 1.45 Å R-free 0.215 |
| 8TBJ Tricomplex of RMC-7977, KRAS G12A, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12A | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 GOL GLYCEROL × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；24% PEG4000, 0.1 M Tris-HCl, pH 8.0
|
Resolution 1.45 Å R-free 0.215 |
| 8TBK Tricomplex of RMC-7977, KRAS G12C, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；27% PEG4000, 0.1 M imidazole, pH 7.0
|
Resolution 1.26 Å R-free 0.184 |
| 8TBK Tricomplex of RMC-7977, KRAS G12C, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；27% PEG4000, 0.1 M imidazole, pH 7.0
|
Resolution 1.26 Å R-free 0.184 |
| 8TBL Tricomplex of RMC-7977, KRAS G12D, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25% PEG4000, 0.1 M Tris-HCl, pH 8.0
|
Resolution 1.88 Å R-free 0.227 |
| 8TBL Tricomplex of RMC-7977, KRAS G12D, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；25% PEG4000, 0.1 M Tris-HCl, pH 8.0
|
Resolution 1.88 Å R-free 0.227 |
| 8TBM Tricomplex of RMC-7977, KRAS G12V, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12V | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.57 Å R-free 0.211 |
| 8TBM Tricomplex of RMC-7977, KRAS G12V, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12V | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.57 Å R-free 0.211 |
| 8TBN Tricomplex of RMC-7977, KRAS G12S, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；22% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.46 Å R-free 0.197 |
| 8TBN Tricomplex of RMC-7977, KRAS G12S, and CypA Deposited 2023-06-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；22% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.46 Å R-free 0.197 |
| 8TXE Crystal structure of KRAS G12D in complex with GDP and compound 5 Deposited 2023-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 VM9 (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；286.15 K；0.1 M Sodium Acetate pH 4.5, 40% PEG 400
|
Resolution 1.35 Å R-free 0.215 |
| 8TXE Crystal structure of KRAS G12D in complex with GDP and compound 5 Deposited 2023-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 VM9 (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；286.15 K；0.1 M Sodium Acetate pH 4.5, 40% PEG 400
|
Resolution 1.35 Å R-free 0.215 |
| 8TXG Crystal structure of KRAS G12D in complex with GDP and compound 8 Deposited 2023-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 VQT (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；286.15 K；2.0 M Ammonium Sulfate, 15% ethylene glycol, 0.1 M Tris pH 8.5
|
Resolution 1.50 Å R-free 0.223 |
| 8TXH Crystal structure of KRAS G12D in complex with GDP and compound 14 Deposited 2023-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 VR5 (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；286.15 K；0.1 M Sodium Acetate pH 4.5, 40% PEG 400
|
Resolution 1.20 Å R-free 0.203 |
| 8TXH Crystal structure of KRAS G12D in complex with GDP and compound 14 Deposited 2023-08-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 VR5 (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；286.15 K；0.1 M Sodium Acetate pH 4.5, 40% PEG 400
|
Resolution 1.20 Å R-free 0.203 |
| 8UDR Structure of the P1B7 antibody bound to the Sotorasib-modified KRas G12C peptide presented by the A*03:01 MHC I complex Deposited 2023-09-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
7–16（10 aa）
|
Not recorded | MOV AMG 510 (bound form) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；20mM HEPES ph 7.5, 100 mM KCl
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 8UN3 KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–168（167 aa）
Fragment：GTPase, residues 2-168
|
Mutation：G13D | XOI 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CL CHLORIDE ION × 3 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；277 K；0.2M Sodium Chloride, 0.1M Imidazole pH8.0, 0.4M Sodium di-hydrogen Phosphate, 1.6M Di-potassium Hydrogen Phosphate
|
Resolution 2.07 Å R-free 0.191 |
| 8UN3 KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–168（167 aa）
Fragment：GTPase, residues 2-168
|
Mutation：G13D | XOI 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；277 K；0.2M Sodium Chloride, 0.1M Imidazole pH8.0, 0.4M Sodium di-hydrogen Phosphate, 1.6M Di-potassium Hydrogen Phosphate
|
Resolution 2.07 Å R-free 0.191 |
| 8UN3 KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–168（167 aa）
Fragment：GTPase, residues 2-168
|
Mutation：G13D | XOI 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；277 K；0.2M Sodium Chloride, 0.1M Imidazole pH8.0, 0.4M Sodium di-hydrogen Phosphate, 1.6M Di-potassium Hydrogen Phosphate
|
Resolution 2.07 Å R-free 0.191 |
| 8UN3 KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one) Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–168（167 aa）
Fragment：GTPase, residues 2-168
|
Mutation：G13D | XOI 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；277 K；0.2M Sodium Chloride, 0.1M Imidazole pH8.0, 0.4M Sodium di-hydrogen Phosphate, 1.6M Di-potassium Hydrogen Phosphate
|
Resolution 2.07 Å R-free 0.191 |
| 8UN4 KRAS-G13D-GDP in complex with Cpd36 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(4-((dimethylamino)methyl)-5-methylpyridin-2-yl)prop-2-en-1-one) Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
Fragment：residues 2-169
|
Mutation：G13D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 XV3 (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；291 K；0.1M MMT pH 5.0, 25 % w/v Polyethylene glycol 1,500
|
Resolution 1.57 Å R-free 0.215 |
| 8UN5 KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–168（167 aa）
Fragment：GTPase, residues 2-168
|
Not recorded | GOL GLYCEROL × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 XQ6 (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 4.5；277 K；0.1 M Sodium acetate pH 4.5, 30% w/v PEG 5,000MME
|
Resolution 1.31 Å R-free 0.212 |
| 8UN5 KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one) Deposited 2023-10-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–168（167 aa）
Fragment：GTPase, residues 2-168
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 XQ6 (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 4.5；277 K；0.1 M Sodium acetate pH 4.5, 30% w/v PEG 5,000MME
|
Resolution 1.31 Å R-free 0.212 |
| 8V39 Crystal structure of active KRAS-G12C (GMPPNP-bound) in complex with BBO-8520 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 Y8N BBO-8520 (bound form) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；56.36 mM NaH2PO4, 1343 mM K2HPO4
|
Resolution 2.10 Å R-free 0.312 |
| 8V39 Crystal structure of active KRAS-G12C (GMPPNP-bound) in complex with BBO-8520 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 Y8N BBO-8520 (bound form) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；56.36 mM NaH2PO4, 1343 mM K2HPO4
|
Resolution 2.10 Å R-free 0.312 |
| 8V39 Crystal structure of active KRAS-G12C (GMPPNP-bound) in complex with BBO-8520 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12C C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 Y8N BBO-8520 (bound form) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；56.36 mM NaH2PO4, 1343 mM K2HPO4
|
Resolution 2.10 Å R-free 0.312 |
| 8V3A Crystal structure of KRAS-G12C (GDP-bound) in complex with BBO-8520 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 Y8N BBO-8520 (bound form) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Na3 citrate pH 5.5, 20% PEG 4000, 10% isopropanol
|
Resolution 1.67 Å R-free 0.186 |
| 8V3A Crystal structure of KRAS-G12C (GDP-bound) in complex with BBO-8520 Deposited 2023-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 Y8N BBO-8520 (bound form) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Na3 citrate pH 5.5, 20% PEG 4000, 10% isopropanol
|
Resolution 1.67 Å R-free 0.186 |
| 8VGQ CryoEM structure of GNE-1952-alkylated KRAS G12C in complex with engineered conformationally rigid Fab 2H11.4DS Deposited 2023-12-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C118S | A1AAW 1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 8VJZ HLA-A*03:01 with WT KRAS-10mer Deposited 2024-01-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
7–16（10 aa）
|
Not recorded | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1M ammonium citrate tribasic pH7, 12% PEG 3350
|
Resolution 1.90 Å R-free 0.214 |
| 8VR9 Structure of a synthetic antibody in complex with a class I MHC presenting a hapten-peptide conjugate Deposited 2024-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
8–16（9 aa）
Fragment：residues 8-16
|
Mutation：G12C | MOV AMG 510 (bound form) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.06 Å |
| 8VRA Structure of a synthetic antibody in complex with a class I MHC presenting a hapten-peptide conjugate Deposited 2024-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
7–16（10 aa）
|
Mutation：G12C | MOV AMG 510 (bound form) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.12 Å |
| 8VRB Structure of a synthetic antibody in complex with a class I MHC presenting a hapten-peptide conjugate Deposited 2024-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
7–16（10 aa）
Fragment：residues 7-16
|
Mutation：G12C | MOV AMG 510 (bound form) × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.25 Å |
| 9AX6 Tricomplex of RMC-6236, KRAS G12D, and CypA Deposited 2024-03-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris, pH 8.0, 25% PEG4000
|
Resolution 1.65 Å R-free 0.227 |
| 9AX6 Tricomplex of RMC-6236, KRAS G12D, and CypA Deposited 2024-03-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M Tris, pH 8.0, 25% PEG4000
|
Resolution 1.65 Å R-free 0.227 |
| 9BAI Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | MG MAGNESIUM ION × 1 WMU 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%.
|
Resolution 1.49 Å R-free 0.225 |
| 9BAI Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C118S Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 WMU 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%.
|
Resolution 1.49 Å R-free 0.225 |
| 9BAI Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：C118S | MG MAGNESIUM ION × 1 WMU 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%.
|
Resolution 1.49 Å R-free 0.225 |
| 9BAI Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：C118S Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 WMU 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%.
|
Resolution 1.49 Å R-free 0.225 |
| 9BAJ Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | MG MAGNESIUM ION × 1 A1AK8 3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.49 Å R-free 0.270 |
| 9BAJ Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C118S Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 A1AK8 3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.49 Å R-free 0.270 |
| 9BAJ Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：C118S Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 A1AK8 3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.49 Å R-free 0.270 |
| 9BAJ Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：C118S | MG MAGNESIUM ION × 1 A1AK8 3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.49 Å R-free 0.270 |
| 9BAK Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 WN3 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.67 Å R-free 0.289 |
| 9BAK Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 WN3 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.67 Å R-free 0.289 |
| 9BAK Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 WN3 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.67 Å R-free 0.289 |
| 9BAK Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 WN3 3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.67 Å R-free 0.289 |
| 9BFV Tri-complex of Compound-23, KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOV (3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name) × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.20 Å R-free 0.189 |
| 9BFV Tri-complex of Compound-23, KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOV (3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name) × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.20 Å R-free 0.189 |
| 9BFW Tri-complex of Compound-4, KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 A1AOM 1-acetyl-N-[(2S)-1-{[(1M,8S,10R,14S,20S)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5
|
Resolution 1.20 Å R-free 0.147 |
| 9BFX Tri-complex of Elironrasib (RMC-6291), KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOD 1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG3350, 0.1 M Bis-Tris, pH 5.5, 150 mM sodium chloride
|
Resolution 1.40 Å R-free 0.209 |
| 9BFX Tri-complex of Elironrasib (RMC-6291), KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOD 1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG3350, 0.1 M Bis-Tris, pH 5.5, 150 mM sodium chloride
|
Resolution 1.40 Å R-free 0.209 |
| 9BFY Tri-complex of Compound-14, KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOL (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.26 Å R-free 0.189 |
| 9BFY Tri-complex of Compound-14, KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1AOL (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.26 Å R-free 0.189 |
| 9BFZ Tri-complex of Compound-5, KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOK (3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis-Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.80 Å R-free 0.222 |
| 9BFZ Tri-complex of Compound-5, KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOK (3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；25% PEG 3350, 0.1M Bis-Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.80 Å R-free 0.222 |
| 9BG1 Tri-complex of Compound-3, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOH (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.51 Å R-free 0.226 |
| 9BG1 Tri-complex of Compound-3, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOH (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.51 Å R-free 0.226 |
| 9BG2 Tri-complex of Compound-10, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOJ (1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.64 Å R-free 0.228 |
| 9BG2 Tri-complex of Compound-10, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOJ (1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.64 Å R-free 0.228 |
| 9BG4 Tri-complex of Compound-2, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 A1AOG (2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 nM NaCl
|
Resolution 1.14 Å R-free 0.177 |
| 9BG4 Tri-complex of Compound-2, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: dimeric |
Chain A
1–169（169 aa）
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 2 A1AOG (2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name) × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 nM NaCl
|
Resolution 1.14 Å R-free 0.177 |
| 9BG5 Tri-complex of Daraxonrasib (RMC-6236), KRAS G13D, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–164（164 aa）
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG4000, 0.1 M imidazole, pH 7
|
Resolution 1.67 Å R-free 0.266 |
| 9BG5 Tri-complex of Daraxonrasib (RMC-6236), KRAS G13D, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–164（164 aa）
|
Mutation：G13D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；24% PEG4000, 0.1 M imidazole, pH 7
|
Resolution 1.67 Å R-free 0.266 |
| 9BG6 Tri-complex of Daraxonrasib (RMC-6236), KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12V | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.66 Å R-free 0.240 |
| 9BG6 Tri-complex of Daraxonrasib (RMC-6236), KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12V | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.66 Å R-free 0.240 |
| 9BG7 Tri-complex of Compound-6, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12V | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOI N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.60 Å R-free 0.203 |
| 9BG7 Tri-complex of Compound-6, KRAS G12V, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12V | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AOI N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；28% PEG 3350, 0.1M Bis Tris, pH 5.5, 150 mM NaCl
|
Resolution 1.60 Å R-free 0.203 |
| 9BG9 Tri-complex of Daraxonrasib (RMC-6236), KRAS WT, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–164（164 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.58 Å R-free 0.231 |
| 9BG9 Tri-complex of Daraxonrasib (RMC-6236), KRAS WT, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–164（164 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；25% PEG6000, 0.1 M imidazole, pH 7
|
Resolution 1.58 Å R-free 0.231 |
| 9BGA Tri-complex of Daraxonrasib (RMC-6236), KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；28% PEG4000, 0.1 M Tris, pH 8
|
Resolution 1.41 Å R-free 0.229 |
| 9BGA Tri-complex of Daraxonrasib (RMC-6236), KRAS G12C, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；28% PEG4000, 0.1 M Tris, pH 8
|
Resolution 1.41 Å R-free 0.229 |
| 9BGB Tri-complex of Daraxonrasib (RMC-6236), KRAS Q61H, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–164（164 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；29% PEG4000, 0.1 M Tris, pH 8
|
Resolution 1.68 Å R-free 0.230 |
| 9BGB Tri-complex of Daraxonrasib (RMC-6236), KRAS Q61H, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–164（164 aa）
|
Mutation：Q61H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；291 K；29% PEG4000, 0.1 M Tris, pH 8
|
Resolution 1.68 Å R-free 0.230 |
| 9BGC Tri-complex of Daraxonrasib (RMC-6236), KRAS G12R, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12R | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；22% PEG2000 MME, 0.10 M Tris, pH 8
|
Resolution 1.87 Å R-free 0.272 |
| 9BGC Tri-complex of Daraxonrasib (RMC-6236), KRAS G12R, and CypA Deposited 2024-04-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12R | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AHB (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；22% PEG2000 MME, 0.10 M Tris, pH 8
|
Resolution 1.87 Å R-free 0.272 |
| 9BHO Crystal structure of KRAS G12S in a transition state mimetic complex with CYPA and RMC-7977 Deposited 2024-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
Chain C
1–169（169 aa）
|
Mutation：G12S Mutation：G12S | ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 AF3 ALUMINUM FLUORIDE × 2 MG MAGNESIUM ION × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris pH 8.5, 15% PEG 20000
|
Resolution 1.89 Å R-free 0.218 |
| 9BHP Crystal structure of KRAS G12C in a transition state mimetic complex with CYPA and RMC-7977 Deposited 2024-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
Chain C
1–169（169 aa）
|
Mutation：G12C Mutation：G12C | ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 AF3 ALUMINUM FLUORIDE × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris-HCl pH 8.5, 20% PEG 10000
|
Resolution 2.10 Å R-free 0.253 |
| 9BHQ Crystal structure of KRAS G12A in a transition state mimetic complex with CYPA and RMC-7977 Deposited 2024-04-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
Chain C
1–169（169 aa）
|
Mutation：G12A Mutation：G12A | ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 AF3 ALUMINUM FLUORIDE × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris pH 8.5, 15% PEG 10000
|
Resolution 1.90 Å R-free 0.232 |
| 9BI1 Crystal structure of GMPPNP bound KRAS G12D in complex with CYPA and RMC-7977 Deposited 2024-04-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
Chain C
1–169（169 aa）
|
Mutation：G12D Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris-HCl pH 8.5, 24% PEG 10000
|
Resolution 1.65 Å R-free 0.260 |
| 9BI2 Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-7977 Deposited 2024-04-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–169（169 aa）
Chain C
1–169（169 aa）
|
Mutation：G12C Mutation：G12C | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 MG MAGNESIUM ION × 2 ZNI (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Tris-HCl pH 8.5, 24% PEG 10000
|
Resolution 2.15 Å R-free 0.236 |
| 9BL0 KRAS G12D Mutant KRAS 1-169 at 298 K bound to MRTX-1133 Deposited 2024-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG 8000,100 mM Sodium Citrate, 100 mM Ammonium Acetate pH 5.0
|
Resolution 1.66 Å R-free 0.195 |
| 9BL0 KRAS G12D Mutant KRAS 1-169 at 298 K bound to MRTX-1133 Deposited 2024-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；24% PEG 8000,100 mM Sodium Citrate, 100 mM Ammonium Acetate pH 5.0
|
Resolution 1.66 Å R-free 0.195 |
| 9C15 Crystal structure of the KRAS-p110alpha complex with molecular glue D927 Deposited 2024-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | A1ATF 2-[3-fluoro-4-({(7P)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl}amino)phenyl]acetamide × 1 MG MAGNESIUM ION × 2 IPA ISOPROPYL ALCOHOL × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1 M Tris, 0.1 M NaCl, 15% PEG 20K
|
Resolution 2.81 Å R-free 0.234 |
| 9C3K Crystal structure of GDP-bound KRAS G12D/M67R: Suppressing G12D oncogenicity via second-site M67R mutation Deposited 2024-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, M67R | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M NH4 Acetate; 2.2 M (NH4)2SO4
|
Resolution 1.70 Å R-free 0.209 |
| 9C3K Crystal structure of GDP-bound KRAS G12D/M67R: Suppressing G12D oncogenicity via second-site M67R mutation Deposited 2024-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, M67R | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M NH4 Acetate; 2.2 M (NH4)2SO4
|
Resolution 1.70 Å R-free 0.209 |
| 9C3M Crystal structure of GDP-bound KRAS G12D/F28K: Suppressing G12D oncogenicity via second-site F28K mutation Deposited 2024-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, F28K | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.2 M (NH4)2SO4; 0.1 M Na3Cit pH 5
|
Resolution 1.74 Å R-free 0.222 |
| 9C3M Crystal structure of GDP-bound KRAS G12D/F28K: Suppressing G12D oncogenicity via second-site F28K mutation Deposited 2024-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, F28K | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；3.2 M (NH4)2SO4; 0.1 M Na3Cit pH 5
|
Resolution 1.74 Å R-free 0.222 |
| 9C3N Crystal structure of GDP-bound KRAS G12D/P34R: Suppressing G12D oncogenicity via second-site P34R mutation Deposited 2024-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, P34R | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium Malonate, 2.2 M (NH4)2SO4
|
Resolution 1.50 Å R-free 0.217 |
| 9C3N Crystal structure of GDP-bound KRAS G12D/P34R: Suppressing G12D oncogenicity via second-site P34R mutation Deposited 2024-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, P34R | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium Malonate, 2.2 M (NH4)2SO4
|
Resolution 1.50 Å R-free 0.217 |
| 9C3Q Crystal structure of GDP-bound KRAS G12D/R41Q: Suppressing G12D oncogenicity via second-site R41Q mutation Deposited 2024-06-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, R41Q | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30% PEG MME 2K; 0.1 M KSCN
|
Resolution 1.22 Å R-free 0.190 |
| 9C3R Crystal structure of GDP-bound KRAS G12D/V45E: Suppressing G12D oncogenicity via second-site V45E mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, V45E | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Potassium Iodide, 2.2 M Ammonium Sulfate
|
Resolution 2.20 Å R-free 0.209 |
| 9C3R Crystal structure of GDP-bound KRAS G12D/V45E: Suppressing G12D oncogenicity via second-site V45E mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, V45E | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Potassium Iodide, 2.2 M Ammonium Sulfate
|
Resolution 2.20 Å R-free 0.209 |
| 9C3V Crystal structure of GDP-bound KRAS G12D/D54R: Suppressing G12D oncogenicity via second-site D54R mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, D54R | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Di-sodium Phosphate, 2.2 M Ammonium Sulfate
|
Resolution 2.51 Å R-free 0.268 |
| 9C3V Crystal structure of GDP-bound KRAS G12D/D54R: Suppressing G12D oncogenicity via second-site D54R mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, D54R | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Di-sodium Phosphate, 2.2 M Ammonium Sulfate
|
Resolution 2.51 Å R-free 0.268 |
| 9C3Z Crystal structure of GDP-bound KRAS G12D/G60R: Suppressing G12D oncogenicity via second-site G60R mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, G60R | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Lithium acetate, 2.2 M Ammonium sulfate
|
Resolution 1.80 Å R-free 0.174 |
| 9C3Z Crystal structure of GDP-bound KRAS G12D/G60R: Suppressing G12D oncogenicity via second-site G60R mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, G60R | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Lithium acetate, 2.2 M Ammonium sulfate
|
Resolution 1.80 Å R-free 0.174 |
| 9C40 Crystal structure of GDP-bound KRAS G12D/V103Y: Suppressing G12D oncogenicity via second-site V103Y mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, V103Y | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Potassium Nitrate, 2.2 M Ammonium Sulfate
|
Resolution 1.80 Å R-free 0.208 |
| 9C40 Crystal structure of GDP-bound KRAS G12D/V103Y: Suppressing G12D oncogenicity via second-site V103Y mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, V103Y | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Potassium Nitrate, 2.2 M Ammonium Sulfate
|
Resolution 1.80 Å R-free 0.208 |
| 9C41 Crystal structure of GDP-bound KRAS G12D/E62Q: Suppressing G12D oncogenicity via second-site E62Q mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, E62Q | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium Formate, 2.2 M Ammonium Sulfate
|
Resolution 1.94 Å R-free 0.161 |
| 9C41 Crystal structure of GDP-bound KRAS G12D/E62Q: Suppressing G12D oncogenicity via second-site E62Q mutation Deposited 2024-06-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, E62Q | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2 M Sodium Formate, 2.2 M Ammonium Sulfate
|
Resolution 1.94 Å R-free 0.161 |
| 9C43 Crystal structure of GDP-bound KRAS E3K/G12D: Suppressing G12D oncogenicity via second-site E3K mutation Deposited 2024-06-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, E3K | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M (NH4)2SO4; 0.2 NH4NO3
|
Resolution 1.87 Å R-free 0.160 |
| 9C43 Crystal structure of GDP-bound KRAS E3K/G12D: Suppressing G12D oncogenicity via second-site E3K mutation Deposited 2024-06-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, E3K | GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；2.2 M (NH4)2SO4; 0.2 NH4NO3
|
Resolution 1.87 Å R-free 0.160 |
| 9CMV Crystal structure of the KRAS-p110alpha complex in the presence of molecular glue D223 Deposited 2024-07-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 GOL GLYCEROL × 2 MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1 M Tris, 0.1 M NaCl, 10 % PEG 20K
|
Resolution 3.01 Å R-free 0.268 |
| 9CT7 Tricomplex of Compound 1, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZV (2R)-2-cyclopentyl-N-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-2-(N-methylacetamido)acetamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；18-23% PEG3350 + 0.11-0.2M NaCl + 0.10M Bis Tris pH 5.5
|
Resolution 1.42 Å R-free 0.204 |
| 9CT7 Tricomplex of Compound 1, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZV (2R)-2-cyclopentyl-N-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-2-(N-methylacetamido)acetamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；18-23% PEG3350 + 0.11-0.2M NaCl + 0.10M Bis Tris pH 5.5
|
Resolution 1.42 Å R-free 0.204 |
| 9CT8 Tricomplex of Compound 2, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZX (2R)-2-amino-N-(2-{[(1R)-1-cyclopentyl-2-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-2-oxoethyl](methyl)amino}-2-oxoethyl)-N-methylpropanamide (non-preferred name) × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；22-27% PEG3350 + 0.11-0.20M NaCl + 0.10M MES pH 5.5
|
Resolution 1.28 Å R-free 0.190 |
| 9CT8 Tricomplex of Compound 2, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZX (2R)-2-amino-N-(2-{[(1R)-1-cyclopentyl-2-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-2-oxoethyl](methyl)amino}-2-oxoethyl)-N-methylpropanamide (non-preferred name) × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；22-27% PEG3350 + 0.11-0.20M NaCl + 0.10M MES pH 5.5
|
Resolution 1.28 Å R-free 0.190 |
| 9CT9 Tricomplex of Compound 3, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZY (2R)-2-{(5S)-7-[(2R)-2-aminopropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1M,8S,10S,14R,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]acetamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；20% PEG 3350 + 0.20M Sodium chloride + 0.10M MES pH 5.5 + 1.25% Glycerol
|
Resolution 1.35 Å R-free 0.185 |
| 9CT9 Tricomplex of Compound 3, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZY (2R)-2-{(5S)-7-[(2R)-2-aminopropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1M,8S,10S,14R,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]acetamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；20% PEG 3350 + 0.20M Sodium chloride + 0.10M MES pH 5.5 + 1.25% Glycerol
|
Resolution 1.35 Å R-free 0.185 |
| 9CTA Tricomplex of RMC-9945, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZW (2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；MES 5.5, NaCl, PEG3350
|
Resolution 1.29 Å R-free 0.194 |
| 9CTA Tricomplex of RMC-9945, KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 A1AZW (2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；MES 5.5, NaCl, PEG3350
|
Resolution 1.29 Å R-free 0.194 |
| 9CTB Tri-complex of zoldonrasib (RMC-9805), KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZZ (2R)-2-cyclopentyl-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(2S,6R,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 5.5, 20% PEG3350, 0.1 M NaCl
|
Resolution 1.29 Å R-free 0.194 |
| 9CTB Tri-complex of zoldonrasib (RMC-9805), KRAS G12D, and CypA Deposited 2024-07-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1AZZ (2R)-2-cyclopentyl-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(2S,6R,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 5.5, 20% PEG3350, 0.1 M NaCl
|
Resolution 1.29 Å R-free 0.194 |
| 9DMM Crystal structure of human KRAS G12C covalently bound to Divarasib (GDC6036) Deposited 2024-09-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：C-terminus (residues 170-188) deleted
|
Mutation：G12C, C51S, C80S, C118S | A1AWR 1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one × 1 MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；1mM MgCl2, 0.1M MES, 30% PEG4000
|
Resolution 1.90 Å R-free 0.228 |
| 9E3S Tricomplex of RMC-9945, KRAS G12N, and CypA Deposited 2024-10-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1BEA (2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 6 pH,
0.1-0.2 M NaCl,
21-26 %w/v PEG 3350
|
Resolution 1.08 Å R-free 0.178 |
| 9E3S Tricomplex of RMC-9945, KRAS G12N, and CypA Deposited 2024-10-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 A1BEA (2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M MES 6 pH,
0.1-0.2 M NaCl,
21-26 %w/v PEG 3350
|
Resolution 1.08 Å R-free 0.178 |
| 9E5D Discovery of an Orally Biovailable KRAS G12D Inhibitor Deposited 2024-10-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1BEI methyl 3-[(7M)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-imidazo[4,5-c]quinolin-2-yl]propanoate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.2M (NH4)3 Citrate, 20% (w/v) PEG 3350
|
Resolution 1.36 Å R-free 0.193 |
| 9E5F Discovery of an Orally Bioavailable KRAS G12D Inhibitor Deposited 2024-10-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
Fragment：residues 1-169
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1BEJ (4P)-4-{1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1H-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Sodium acetate, pH 4.6,30% PEG 4000 and 0.2M ammonium acetate
|
Resolution 1.35 Å R-free 0.178 |
| 9E9H Crystal structure of human KRAS G12C covalently bound to DEL triazine compound 5 Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C51S,C80L,C118S | CA CALCIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1BH6 (3S)-N,5-dimethyl-3-({4-[3-(morpholin-4-yl)phenyl]-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-1,3,5-triazin-2-yl}amino)hexanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.001M calcium chloride, 0.1M MES pH6.5, 30% PEG 4000
|
Resolution 1.65 Å R-free 0.250 |
| 9E9I Crystal Structure of human KRAS G12C covalently bound to nopinone-derived naphthol compound 21 Deposited 2024-11-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118A | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1BH5 1-{6-[(4P,6R,8R)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-one × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.2M ammonium acetate, 0.1M sodium citrate pH5.6, 32% PEG4000, 0.005M magnesium chloride
|
Resolution 1.18 Å R-free 0.199 |
| 9G0Y Human KRas4A (GDP) in complex with compound 11 Deposited 2024-07-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1IH1 N-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；27.5% PEG 8000, 400 mM LiCl
|
Resolution 1.31 Å R-free 0.169 |
| 9G4B Human KRas4A (GDP) in complex with compound 15 Deposited 2024-07-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 3 A1IIU (3Z)-7-chloro-10,21-dihydroxy-2,2-dioxo-18-(4-piperidyl)-2-lambda-6,5-dithia-3,12,18-triazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.7；292 K；25% PEG 8000, 500 mM LiCl, 100 mM bis-tris propane
|
Resolution 1.14 Å R-free 0.193 |
| 9GBJ KRAS G12D in complex with covalent inhibitor Deposited 2024-07-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1IJ7 1-[(3S)-1-[2-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-3-[1-(methoxymethyl)cyclopropyl]urea × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.2 mM MgCl2, 15% PEG 2000, 100 mM sodium acetate pH 4.4
|
Resolution 1.71 Å R-free 0.223 |
| 9GGT Human KRas4A (GDP) in complex with compound 8 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1IK7 N-(7-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.2；292 K；25% PEG 8000, 300 mM LiCl, 100 mM bis-tris propane
|
Resolution 1.71 Å R-free 0.263 |
| 9GGU Human KRas4A (GDP) in complex with compound 9 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1IMC N-(7-chloro-1,3-benzothiazol-2-yl)-2-hydroxy-benzenesulfonamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.2；292 K；25% PEG 8000, 300 mM LiCl, 100 mM bis-tris propane
|
Resolution 1.60 Å R-free 0.208 |
| 9GGV Human KRas4A (GDP) in complex with compound 14 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 A1IK9 5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；27.5% PEG 8000, 400 mM LiCl
|
Resolution 1.19 Å R-free 0.178 |
| 9GGW Human KRas4A (GDP) in complex with compound 16 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1ILA 11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；292 K；25% PEG 8000, 300 mM LiCl, 100 mM bis-tris propane
|
Resolution 1.82 Å R-free 0.268 |
| 9GGW Human KRas4A (GDP) in complex with compound 16 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1ILA 11-(4-aminocyclohexyl)-16-chloro-1,15-dihydroxy-10,10-dioxo-10lambda6-thia-2,11lambda6-diaza-1lambda6,15lambda6-diphospha-3-phosphoniapentacyclo[7.5.1.01,15.03,15.013,15]hexadecan-12-one × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；292 K；25% PEG 8000, 300 mM LiCl, 100 mM bis-tris propane
|
Resolution 1.82 Å R-free 0.268 |
| 9GGX Human KRas4A (GMPPNP) in complex with compound 19 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CO COBALT (II) ION × 1 A1IMB (3E,15S)-17-(cis-4-aminocyclohexyl)-7-chloro-10,15,20-trihydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,17-triazatetracyclo[17.3.1.04,12.06,11]tricosa-1(22),3,6(11),7,9,19(23),20-heptaen-18-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；24% PEG 3350, 150 mM MgCl2, 10 mM CoCl2, 100 mM HEPES
|
Resolution 1.30 Å R-free 0.224 |
| 9GGY Human KRas4A (GDP) in complex with compound 29 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 A1IK3 12-(1-aza-5-azanidaspiro[4.5]decan-8-yl)-18-[(1-chloro-3-hydroxy-1,2,3-benzothiadiazol-5-yl)-lambda4-sulfanylidene]-4-hydroxy-3,3-dioxo-3lambda6-thia-1,4,12,17-tetraza-2lambda6-thia-6,10,19-triaza-3 × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；25% PEG 8000, 300 mM LiCl, 100 mM bis-tris propane
|
Resolution 1.27 Å R-free 0.194 |
| 9GGZ Human KRas4A (GMPPNP) in complex with compound 31 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CO COBALT (II) ION × 2 A1IK8 (3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-[[(3S)-pyrrolidin-3-yl]amino]-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；24% PEG 3350, 100 mM MgCl2, 10 mM CoCl2, 100 mM HEPES
|
Resolution 1.37 Å R-free 0.231 |
| 9GH0 Human KRas4A (GMPPNP) in complex with compound 32 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CO COBALT (II) ION × 2 A1IMA (3Z)-18-(4-aminocyclohexyl)-7-chloro-10-hydroxy-2,2-dioxo-21-piperazin-1-yl-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；24% PEG 3350, 100 mM MgCl2, 10 mM CoCl2, 100 mM HEPES
|
Resolution 1.57 Å R-free 0.240 |
| 9GH1 Human KRas4A (GMPPNP) in complex with compound 34 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CO COBALT (II) ION × 1 A1IK5 (3Z)-18-(4-aminocyclohexyl)-21-[[4-(2-aminoethylamino)cyclohexyl]amino]-7-chloro-10-hydroxy-2,2-dioxo-2lambda6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；20% PEG 3350, 150 mM MgCl2, 10 mM CoCl2, 100 mM HEPES
|
Resolution 1.33 Å R-free 0.247 |
| 9GH2 Human KRas4A (GMPPNP) in complex with compound 36 Deposited 2024-08-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 CO COBALT (II) ION × 2 A1ILF (3Z)-18-(4-aminocyclohexyl)-21-[4-(4-amino-1-piperidyl)-1-piperidyl]-7-chloro-10-hydroxy-2,2-dioxo-2-lambda-6,5-dithia-3,12,18,22-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),3,6,8,10,20(24),21-heptaen-19-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；292 K；24% PEG 3350, 150 mM MgCl2, 10 mM CoCl2, 100 mM HEPES
|
Resolution 1.35 Å R-free 0.217 |
| 9GLU Crystal structure of KRasG12D-GDP in complex with the peptide MPB1 Deposited 2024-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；25% PEG 3350, 0.1 mM BisTris pH 5.5
|
Resolution 1.90 Å R-free 0.215 |
| 9GLU Crystal structure of KRasG12D-GDP in complex with the peptide MPB1 Deposited 2024-08-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；25% PEG 3350, 0.1 mM BisTris pH 5.5
|
Resolution 1.90 Å R-free 0.215 |
| 9GTK KRAS in complex with DARPin 784_F5 Deposited 2024-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–186（186 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 18 MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 1PE PENTAETHYLENE GLYCOL × 1 PGE TRIETHYLENE GLYCOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Crystals grew within 25 days in 0.2 M potassium sodium tartrate, 20% w/v PEG 3350
|
Resolution 2.00 Å R-free 0.201 |
| 9GTK KRAS in complex with DARPin 784_F5 Deposited 2024-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–186（186 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 10 MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 PGE TRIETHYLENE GLYCOL × 1 SRT S,R MESO-TARTARIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Crystals grew within 25 days in 0.2 M potassium sodium tartrate, 20% w/v PEG 3350
|
Resolution 2.00 Å R-free 0.201 |
| 9GTK KRAS in complex with DARPin 784_F5 Deposited 2024-09-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1–186（186 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 PGE TRIETHYLENE GLYCOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；Crystals grew within 25 days in 0.2 M potassium sodium tartrate, 20% w/v PEG 3350
|
Resolution 2.00 Å R-free 0.201 |
| 9HMR KRAS-G12V-D92C covalently bound to BI-1830 Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 A1IWE 1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BIS-TRIS propane pH 7.5, 10% ethylene glycol, 20% PEG 3350, 0.2 M sodium fluoride
|
Resolution 1.50 Å R-free 0.239 |
| 9HMR KRAS-G12V-D92C covalently bound to BI-1830 Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 A1IWE 1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BIS-TRIS propane pH 7.5, 10% ethylene glycol, 20% PEG 3350, 0.2 M sodium fluoride
|
Resolution 1.50 Å R-free 0.239 |
| 9HMR KRAS-G12V-D92C covalently bound to BI-1830 Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 A1IWE 1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BIS-TRIS propane pH 7.5, 10% ethylene glycol, 20% PEG 3350, 0.2 M sodium fluoride
|
Resolution 1.50 Å R-free 0.239 |
| 9HMR KRAS-G12V-D92C covalently bound to BI-1830 Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 EDO 1,2-ETHANEDIOL × 1 A1IWE 1-[4-[2-[(4-bromanyl-2-methyl-phenyl)amino]ethanoyl]piperazin-1-yl]propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.1 M BIS-TRIS propane pH 7.5, 10% ethylene glycol, 20% PEG 3350, 0.2 M sodium fluoride
|
Resolution 1.50 Å R-free 0.239 |
| 9I5E A Coiled Coil Module Strategy for High-Resolution Cryo-EM Structures of Small Proteins for Drug Discovery Deposited 2025-01-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
1–164（164 aa）
Chain B
1–164（164 aa）
|
Not recorded | M1X {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.77 Å |
| 9I7Y Crystal Structure of KRasG13C in Complex with Nucleotide-based Covalent Inhibitor 7b Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | A1I08 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；30 % PEG4000, 100 mM NaAc pH 9.0, 200 mM Tris pH 9.0
followed by shrinking of the crystal in new drop with crytallization condition, SEC buffer and 20 % glycerol for 24 h.
|
Resolution 1.85 Å R-free 0.228 |
| 9I7Y Crystal Structure of KRasG13C in Complex with Nucleotide-based Covalent Inhibitor 7b Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | A1I08 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；30 % PEG4000, 100 mM NaAc pH 9.0, 200 mM Tris pH 9.0
followed by shrinking of the crystal in new drop with crytallization condition, SEC buffer and 20 % glycerol for 24 h.
|
Resolution 1.85 Å R-free 0.228 |
| 9I7Y Crystal Structure of KRasG13C in Complex with Nucleotide-based Covalent Inhibitor 7b Deposited 2025-02-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | A1I08 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；291 K；30 % PEG4000, 100 mM NaAc pH 9.0, 200 mM Tris pH 9.0
followed by shrinking of the crystal in new drop with crytallization condition, SEC buffer and 20 % glycerol for 24 h.
|
Resolution 1.85 Å R-free 0.228 |
| 9IAP Structure of 1 in complex with GDP-KRAS Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 A1I1P (4~{S})-2-azanyl-4-methyl-4-[3-(3-piperazin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.18 Å R-free 0.232 |
| 9IAW Structure of 5 in complex with GDP-KRAS Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 A1I1R (4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.00 Å R-free 0.200 |
| 9IAY Structure of 10 in complex with GDP-KRAS Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 WYU (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 0.95 Å R-free 0.191 |
| 9IB4 Structure of 12 in complex with GDP-KRAS Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 2 A1I1Z (4~{S})-2-azanyl-4-methyl-4-[3-[2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.06 Å R-free 0.239 |
| 9IB5 Structure of 18 (BI-2493) in complex with GDP-KRAS Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–164（164 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 VU6 (7~{S})-2'-azanyl-3-[2-[(2~{S})-2-methylpiperazin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4~{H}-1,2-benzoxazole-7,4'-6,7-dihydro-5~{H}-1-benzothiophene]-3'-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；0.2mM Magnesium Chloride, 20% PEG 2000, 100mM sodium acetate pH 4.4
|
Resolution 1.01 Å R-free 0.191 |
| 9KFL KRAS G12V and peptide complex Deposited 2024-11-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric |
Chain A
1–168（168 aa）
Chain D
1–168（168 aa）
Chain E
1–168（168 aa）
Chain H
1–168（168 aa）
Chain K
1–168（168 aa）
|
Mutation：G12V Mutation：G12V Mutation：G12V Mutation：G12V Mutation：G12V | MG MAGNESIUM ION × 5 GDP GUANOSINE-5'-DIPHOSPHATE × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；Polyethylene glycol 3350, 0.2M potassium nitrate (pH 6.8)
|
Resolution 3.45 Å R-free 0.233 |
| 9KPM Crystal structure of KRAS-G12C in complex with compound 16 (JAB-16) Deposited 2024-11-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1L6C 7-[2-azanyl-3,5-bis(chloranyl)-6-fluoranyl-phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.3；277 K；0.2 M Magnesium Chloride, 0.1 M Tris pH 8.3, 25% w/v PEG 3350
|
Resolution 1.41 Å R-free 0.194 |
| 9KPN Crystal structure of KRAS-G12C in complex with Compound 20 (JAB-20) Deposited 2024-11-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1L6B Glecirasib bound form × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.3；277 K；0.1 M Sodium cacodylate, pH 5.3, 25% w/v PEG 4000
|
Resolution 1.29 Å R-free 0.193 |
| 9KPN Crystal structure of KRAS-G12C in complex with Compound 20 (JAB-20) Deposited 2024-11-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1L6B Glecirasib bound form × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.3；277 K；0.1 M Sodium cacodylate, pH 5.3, 25% w/v PEG 4000
|
Resolution 1.29 Å R-free 0.193 |
| 9L6A Crystal structure of KRas G12D (GDP) in complex with compound 1 Deposited 2024-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1L65 6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxy-quinazoline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；Tris, magnesium chloride, NaCl, PEG3350
|
Resolution 1.36 Å R-free 0.245 |
| 9L6F Crystal structure of KRas G12D (GDP) in complex with ASP3082 Deposited 2024-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；bis-tris propane, sodium formate, PEG3350
|
Resolution 3.18 Å R-free 0.305 |
| 9L6F Crystal structure of KRas G12D (GDP) in complex with ASP3082 Deposited 2024-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
1–169（169 aa）
|
Mutation：G12D | A1L66 ASP3082 × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；bis-tris propane, sodium formate, PEG3350
|
Resolution 3.18 Å R-free 0.305 |
| 9L6F Crystal structure of KRas G12D (GDP) in complex with ASP3082 Deposited 2024-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain L
1–169（169 aa）
|
Mutation：G12D | A1L66 ASP3082 × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；bis-tris propane, sodium formate, PEG3350
|
Resolution 3.18 Å R-free 0.305 |
| 9L6F Crystal structure of KRas G12D (GDP) in complex with ASP3082 Deposited 2024-12-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain P
1–169（169 aa）
|
Mutation：G12D | A1L66 ASP3082 × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；296 K；bis-tris propane, sodium formate, PEG3350
|
Resolution 3.18 Å R-free 0.305 |
| 9MF0 Crystal structure of KRAS(GDP) bound to LZTR1(Kelch domain) Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：T35A, E62A | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；8% w/v PGA-LM. 0.3M sodium malonate dibasic monohydrate, 0.1M sodium acetate pH 5.0.
|
Resolution 3.30 Å R-free 0.233 |
| 9MF0 Crystal structure of KRAS(GDP) bound to LZTR1(Kelch domain) Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–169（169 aa）
|
Mutation：T35A, E62A | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；8% w/v PGA-LM. 0.3M sodium malonate dibasic monohydrate, 0.1M sodium acetate pH 5.0.
|
Resolution 3.30 Å R-free 0.233 |
| 9MF0 Crystal structure of KRAS(GDP) bound to LZTR1(Kelch domain) Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1–169（169 aa）
|
Mutation：T35A, E62A | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；8% w/v PGA-LM. 0.3M sodium malonate dibasic monohydrate, 0.1M sodium acetate pH 5.0.
|
Resolution 3.30 Å R-free 0.233 |
| 9MF0 Crystal structure of KRAS(GDP) bound to LZTR1(Kelch domain) Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1–169（169 aa）
|
Mutation：T35A, E62A | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；8% w/v PGA-LM. 0.3M sodium malonate dibasic monohydrate, 0.1M sodium acetate pH 5.0.
|
Resolution 3.30 Å R-free 0.233 |
| 9MF0 Crystal structure of KRAS(GDP) bound to LZTR1(Kelch domain) Deposited 2024-12-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain I
1–169（169 aa）
|
Mutation：T35A, E62A | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5；277 K；8% w/v PGA-LM. 0.3M sodium malonate dibasic monohydrate, 0.1M sodium acetate pH 5.0.
|
Resolution 3.30 Å R-free 0.233 |
| 9N44 Crystal structure of human KRAS-G12C covalent bound to Olomorasib Deposited 2025-02-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 3 A1BV7 Olomorasib Bound Form × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；294 K；100mM Tris HCl pH 7.5 + 26.7% PEG 4K + 200mM Calcium Chloride
|
Resolution 1.11 Å R-free 0.189 |
| 9N9N Crystal structure of KRAS(G12C) bound to the cyclic peptide UNC10415730A Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M Potassium Bromide, 30 % (w/v) PEG 2000 MME
|
Resolution 1.24 Å R-free 0.198 |
| 9N9N Crystal structure of KRAS(G12C) bound to the cyclic peptide UNC10415730A Deposited 2025-02-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Mutation：G12C | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.15 M Potassium Bromide, 30 % (w/v) PEG 2000 MME
|
Resolution 1.24 Å R-free 0.198 |
| 9NF2 KRAS G12D Mutant KRAS 1-169 at 298 K bound to MRTX-1133 and GMPPNP Deposited 2025-02-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, C51S, C80L, C118S | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG4000, Bis-Tris, pH 5.5, sodium acetate, 2-propanol
|
Resolution 1.70 Å R-free 0.213 |
| 9NFB Structure of the cross-HLA supertype antibody R302 bound to a class I MHC presenting a divarasib-modified KRAS-G12C peptide on HLA-A*02 Deposited 2025-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
5–14（10 aa）
|
Mutation：G12C | A1AWR 1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE；blot time 4 s
blot force 5
|
Resolution 3.23 Å |
| 9NFC Structure of the cross-HLA supertype antibody R302 bound to a class I MHC presenting a divarasib-modified KRAS-G12C peptide on HLA-A*03 Deposited 2025-02-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
7–16（10 aa）
|
Mutation：G12C | A1AWR 1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE；blot time 4 s
blot force 5
|
Resolution 2.58 Å |
| 9NI3 Cryo-EM structure of the PI3K alpha/KRas complex on POPC/POPS/PIP2 nanodiscs Deposited 2025-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–188（188 aa）
|
Not recorded | PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE × 1 A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.82 Å |
| 9NI4 Cryo-EM structure of the PI3K alpha/KRas/HER3 phosphopeptide complex dimer on POPC/POPS/PIP2 nanodiscs Deposited 2025-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–188（188 aa）
Chain D
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 2 MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.61 Å |
| 9NI5 Cryo-EM structure of the PI3K alpha/KRas/HER3 phosphopeptide complex on POPC/POPS/PIP2 nanodiscs Deposited 2025-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.89 Å |
| 9NI6 Cryo-EM structure of the Class 1 PI3K alpha/KRas complex on POPC/POPS nanodiscs Deposited 2025-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.01 Å |
| 9NI7 Cryo-EM structure of the Class 3 PI3K alpha/KRas complex on POPC/POPS nanodiscs Deposited 2025-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.05 Å |
| 9NI8 Cryo-EM structure of the Class 2 PI3K alpha/KRas complex on POPC/POPS nanodiscs Deposited 2025-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.23 Å |
| 9NID Cryo-EM structure of the PI3K alpha/KRas/HER3 phosphopeptide complex dimer on POPC/POPS/PIP2 nanodiscs low-pass filtered to 5 angstroms Deposited 2025-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–188（188 aa）
Chain D
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 2 MG MAGNESIUM ION × 2 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 5.00 Å |
| 9NIE Cryo-EM structure of the PI3K alpha/KRas/HER3 phosphopeptide complex on POPC/POPS/PIP2 nanodiscs low-pass filtered to 5 angstroms Deposited 2025-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 5.00 Å |
| 9NIF Cryo-EM structure of the PI3K alpha/KRas complex on POPC/POPS/PIP2 nanodiscs low-pass filtered to 5 angstroms Deposited 2025-02-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–188（188 aa）
|
Not recorded | PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1 ,2-DIYL DIBUTANOATE × 1 A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 5.00 Å |
| 9NLC Cryo-EM structure of the Class 1 PI3K alpha/KRas complex on POPC/POPS nanodiscs low-pass filtered to 10 angstroms Deposited 2025-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1–188（188 aa）
|
Not recorded | A1AZD tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate × 1 MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5；50 mM Tris-HCL, 150 mM NaCl, 1mM TCEP
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 10.00 Å |
| 9NZM Crystal Structure of Kirsten Rat Sarcoma G12C Complexed with GMPPNP and Covalently Bound to an Adduct of {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2Z)-2-fluoro-3-(pyridin-2-yl)prop-2-enoyl]piperazin-2-yl}acetonitrile Deposited 2025-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C121S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1B7P {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(3R)-3-fluoro-3-(pyridin-2-yl)propanoyl]piperazin-2-yl}acetonitrile × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100 MM Sodium cacodylate, pH 6.5, 1 M tri-sodium citrate dihydrate
|
Resolution 1.59 Å R-free 0.229 |
| 9NZM Crystal Structure of Kirsten Rat Sarcoma G12C Complexed with GMPPNP and Covalently Bound to an Adduct of {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2Z)-2-fluoro-3-(pyridin-2-yl)prop-2-enoyl]piperazin-2-yl}acetonitrile Deposited 2025-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12C, C51S, C80L, C121S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1B7P {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(3R)-3-fluoro-3-(pyridin-2-yl)propanoyl]piperazin-2-yl}acetonitrile × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；100 MM Sodium cacodylate, pH 6.5, 1 M tri-sodium citrate dihydrate
|
Resolution 1.59 Å R-free 0.229 |
| 9NZN Crystal Structure of Kirsten Rat Sarcoma G12C Complexed with GDP and Covalently Bound to an Adduct of (2S)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one Deposited 2025-04-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1B7Q (2S)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；100 MM Sodium acetate anhydrous, pH 4.6, 200 MM ammonium sulfate, 25% (w/v) PEG 4000
|
Resolution 1.50 Å R-free 0.224 |
| 9O0N Crystal structure of GDP-bound wild type KRAS in complex with MRTX1133 Deposited 2025-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；25% PEG 1500, 30% MPD, 0.1M sodium acetate, pH 4.5
|
Resolution 1.40 Å R-free 0.198 |
| 9O0O Crystal structure of GMPPNP-bound wild type KRAS in complex with MRTX1133 Deposited 2025-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 GOL GLYCEROL × 3 SO4 SULFATE ION × 2 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；2M lithium sulfate, 15mM magnesium chloride, 5mM spermidine, 50mM sodium cacodylate pH 6.0
|
Resolution 1.90 Å R-free 0.207 |
| 9O0R Crystal structure of wild-type KRAS (GDP-bound) in complex with MRTX849 (adagrasib) Deposited 2025-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 ZN ZINC ION × 3 A1B7W Adagrasib × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；45 mM zinc acetate, 18% PEG 3350, 40 mM trans-4-hydroxy-L-proline
|
Resolution 1.81 Å R-free 0.247 |
| 9O0R Crystal structure of wild-type KRAS (GDP-bound) in complex with MRTX849 (adagrasib) Deposited 2025-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 ZN ZINC ION × 3 A1B7W Adagrasib × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；45 mM zinc acetate, 18% PEG 3350, 40 mM trans-4-hydroxy-L-proline
|
Resolution 1.81 Å R-free 0.247 |
| 9O0S Crystal structure of KRAS-Q61R mutant, GMPPNP-bound Deposited 2025-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：Q61R | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG 8000, 20% PEG 400, 100 mM magnesium chloride, 100 mM Tris pH 8.5
|
Resolution 1.89 Å R-free 0.229 |
| 9O55 Structure of a synthetic antibody (RM010) in complex with a class I MHC presenting a hapten-peptide conjugate Deposited 2025-04-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
7–16（10 aa）
|
Not recorded | A1B8E [(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.88 Å |
| 9O65 Cryo-EM structure of SHOC2-KRAS-PP1CA (SKP) complex Deposited 2025-04-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain B
1–169（169 aa）
|
Mutation：Q61R | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 MN MANGANESE (II) ION × 2 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.4
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 9OEL KRAS Wild Type 1-169 at 293 K Deposited 2025-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；200 mM sodium acetate, pH 3.6-5.6, 100 mM Tris, pH 8.5, 22-28% PEG3350
|
Resolution 1.50 Å R-free 0.212 |
| 9OEL KRAS Wild Type 1-169 at 293 K Deposited 2025-04-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；200 mM sodium acetate, pH 3.6-5.6, 100 mM Tris, pH 8.5, 22-28% PEG3350
|
Resolution 1.50 Å R-free 0.212 |
| 9OEX K-Ras G12V at 293 K Deposited 2025-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；200 mM sodium acetate, pH 4.5-4.7, 100 mM Tris, pH 8.5, 20% PEG3350, 1 mM DTT
|
Resolution 1.50 Å R-free 0.221 |
| 9OEX K-Ras G12V at 293 K Deposited 2025-04-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12V | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；200 mM sodium acetate, pH 4.5-4.7, 100 mM Tris, pH 8.5, 20% PEG3350, 1 mM DTT
|
Resolution 1.50 Å R-free 0.221 |
| 9P44 Crystal structure of KRAS-G12D (GDP-bound) in complex with BBO-11818 Deposited 2025-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1CG4 methyl (3S)-3-{[(7P)-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-4-yl](ethyl)amino}pyrrolidine-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M CHES pH 9.5, 1 M tri-sodium citrate
|
Resolution 1.70 Å R-free 0.213 |
| 9P44 Crystal structure of KRAS-G12D (GDP-bound) in complex with BBO-11818 Deposited 2025-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D, C118S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1CG4 methyl (3S)-3-{[(7P)-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-4-yl](ethyl)amino}pyrrolidine-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M CHES pH 9.5, 1 M tri-sodium citrate
|
Resolution 1.70 Å R-free 0.213 |
| 9P45 Crystal structure of KRAS-G12D (GMPPNP-bound) in complex with BBO-11818 Deposited 2025-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D, C118S | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 2 A1CG4 methyl (3S)-3-{[(7P)-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-4-yl](ethyl)amino}pyrrolidine-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M MES pH 6, 45% PEG 200, 0.05 M CaCl2
|
Resolution 1.35 Å R-free 0.194 |
| 9PIZ Structure of KRAS-G12C bound to 1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-one (compound 15) Deposited 2025-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1CII 1-[(4aR,10P,13R)-10-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-chloro-9-fluoro-1,2,4a,5-tetrahydropyrazino[1',2':4,5][1,4]oxazino[2,3-c]quinolin-3(4H)-yl]prop-2-en-1-one × 1 PEG DI(HYDROXYETHYL)ETHER × 7 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 3 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.1 M sodium cacodylate, pH 6.4, 37% PEG300, 0.2 M calcium acetate, 0.4 mM TCEP
|
Resolution 1.94 Å R-free 0.218 |
| 9PVF KRAS complex with UM0152533 compound Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293.15 K；0.1 M Bis-Tris, 0.2 M MgCl2, 25 % PEG 3,350
|
Resolution 2.00 Å R-free 0.215 |
| 9PVF KRAS complex with UM0152533 compound Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293.15 K；0.1 M Bis-Tris, 0.2 M MgCl2, 25 % PEG 3,350
|
Resolution 2.00 Å R-free 0.215 |
| 9PVF KRAS complex with UM0152533 compound Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293.15 K；0.1 M Bis-Tris, 0.2 M MgCl2, 25 % PEG 3,350
|
Resolution 2.00 Å R-free 0.215 |
| 9PVF KRAS complex with UM0152533 compound Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293.15 K；0.1 M Bis-Tris, 0.2 M MgCl2, 25 % PEG 3,350
|
Resolution 2.00 Å R-free 0.215 |
| 9PVF KRAS complex with UM0152533 compound Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293.15 K；0.1 M Bis-Tris, 0.2 M MgCl2, 25 % PEG 3,350
|
Resolution 2.00 Å R-free 0.215 |
| 9PVF KRAS complex with UM0152533 compound Deposited 2025-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain F
1–166（166 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.9；293.15 K；0.1 M Bis-Tris, 0.2 M MgCl2, 25 % PEG 3,350
|
Resolution 2.00 Å R-free 0.215 |
| 9PZF Structure of KRAS G12C bound to Compound 4 Deposited 2025-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
|
Mutation：G12C variant, C51S, C80L, C118S | A1CQ2 1-(4-{(7M)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；100mM Tris pH 8.3-8.7, 28%-32% PEG 3350, and 200mM MgCl2
|
Resolution 1.84 Å R-free 0.204 |
| 9PZF Structure of KRAS G12C bound to Compound 4 Deposited 2025-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–169（168 aa）
|
Mutation：G12C variant, C51S, C80L, C118S | A1CQ2 1-(4-{(7M)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；100mM Tris pH 8.3-8.7, 28%-32% PEG 3350, and 200mM MgCl2
|
Resolution 1.84 Å R-free 0.204 |
| 9PZY Structure of KRAS G12C bound to Divarasib (GDC6036) Deposited 2025-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
|
Mutation：G12C variant | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 3 EDO 1,2-ETHANEDIOL × 4 A1AWR 1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；100mM Tris pH 8.3-8.7, 28%-32% PEG 3350, 200mM MgCl2
|
Resolution 2.17 Å R-free 0.212 |
| 9PZY Structure of KRAS G12C bound to Divarasib (GDC6036) Deposited 2025-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–169（168 aa）
|
Mutation：G12C variant | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 5 A1AWR 1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；292 K；100mM Tris pH 8.3-8.7, 28%-32% PEG 3350, 200mM MgCl2
|
Resolution 2.17 Å R-free 0.212 |
| 9QPZ KRAS-WT(1-169) - GDP IN COMPLEX WITH compound (R)-1 Deposited 2025-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 A1I89 (4~{R})-4-[[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]carbonyl]-3,3-dimethyl-oxetan-2-one × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20 % PEG 4000, 0.2 M (NH4)2SO4
|
Resolution 1.31 Å R-free 0.219 |
| 9QQ0 KRAS-G12D(1-169) - GDP IN covalent COMPLEX WITH compound (3R,4R)-3 Deposited 2025-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 A1I9E (2~{R})-2-ethyl-4-[(1~{R},5~{S})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-4-oxidanylidene-butanoic acid × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30 % PEG 1000, 0.2 M MgSO4
|
Resolution 1.55 Å R-free 0.213 |
| 9QQ1 KRAS-G12D(1-169) - GDP IN covalent COMPLEX with compound (3S,4R)-8 Deposited 2025-03-31 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1I9F (2~{S})-4-[(1~{R},5~{S})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-methyl-2-(oxan-4-ylmethyl)-4-oxidanylidene-butanoic acid × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；30 % PEG 1000 0.2 M NaH2PO4
|
Resolution 1.30 Å R-free 0.207 |
| 9RK8 Crystal Structure of compound 3-mediated ternary complex of KRAS G12V C118S GDP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
1–169（169 aa）
|
Not recorded | A1JH1 (2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 M Tris pH 7.0, 0.2 M MgCl2, 10%w/v PEG 8000
|
Resolution 2.63 Å R-free 0.263 |
| 9RK8 Crystal Structure of compound 3-mediated ternary complex of KRAS G12V C118S GDP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
1–169（169 aa）
|
Not recorded | A1JH1 (2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 M Tris pH 7.0, 0.2 M MgCl2, 10%w/v PEG 8000
|
Resolution 2.63 Å R-free 0.263 |
| 9RKC Crystal Structure of ACBI4-mediated ternary complex of KRAS G12D C118S GDP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
1–169（169 aa）
|
Not recorded | A1JHI (2~{S},4~{R})-1-[(2~{S})-2-[(5~{S})-5-[3-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.2 M Na2SO4, 15% w/v PEG 3,350, 0.1 M BIS-TRIS propane pH 7.79
|
Resolution 2.19 Å R-free 0.275 |
| 9RKC Crystal Structure of ACBI4-mediated ternary complex of KRAS G12D C118S GDP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
1–169（169 aa）
|
Not recorded | A1JHI (2~{S},4~{R})-1-[(2~{S})-2-[(5~{S})-5-[3-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.2 M Na2SO4, 15% w/v PEG 3,350, 0.1 M BIS-TRIS propane pH 7.79
|
Resolution 2.19 Å R-free 0.275 |
| 9RKE Crystal Structure of compound 1-mediated ternary complex of KRAS G12R GCP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
1–169（169 aa）
|
Not recorded | GOL GLYCEROL × 1 X53 (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 FLC CITRATE ANION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1 M Bis Tris pH 7.3, 0.3 M trisodium citrate, 20% PEG 3350
|
Resolution 2.83 Å R-free 0.286 |
| 9RKE Crystal Structure of compound 1-mediated ternary complex of KRAS G12R GCP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
1–169（169 aa）
|
Not recorded | X53 (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 FLC CITRATE ANION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1 M Bis Tris pH 7.3, 0.3 M trisodium citrate, 20% PEG 3350
|
Resolution 2.83 Å R-free 0.286 |
| 9RKJ Crystal Structure of compound 3-mediated ternary complex of KRAS G12R GCP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
1–169（169 aa）
|
Not recorded | FLC CITRATE ANION × 2 A1JH1 (2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 M Bis Tris pH 7.3, 0.167 M trisodium citrate, 17%(w/v) PEG 3350
|
Resolution 2.89 Å R-free 0.288 |
| 9RKJ Crystal Structure of compound 3-mediated ternary complex of KRAS G12R GCP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
1–169（169 aa）
|
Not recorded | A1JH1 (2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.1 M Bis Tris pH 7.3, 0.167 M trisodium citrate, 17%(w/v) PEG 3350
|
Resolution 2.89 Å R-free 0.288 |
| 9RKN Crystal Structure of ACBI4-mediated ternary complex of KRAS G12R GCP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain D
1–169（169 aa）
|
Not recorded | SO4 SULFATE ION × 3 A1JHI (2~{S},4~{R})-1-[(2~{S})-2-[(5~{S})-5-[3-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.14 M Ammonium sulfate, 25% w/v Polyethylene glycol 3,350, 0.1M BIS-TRIS pH 5.8
|
Resolution 2.85 Å R-free 0.275 |
| 9RKN Crystal Structure of ACBI4-mediated ternary complex of KRAS G12R GCP with pVHL:ElonginC:ElonginB Deposited 2025-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain H
1–169（169 aa）
|
Not recorded | A1JHI (2~{S},4~{R})-1-[(2~{S})-2-[(5~{S})-5-[3-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]propyl]-4,5,6,7-tetrahydrobenzotriazol-1-yl]-3-methyl-butanoyl]-~{N}-[(1-methylindazol-6-yl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide × 1 GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.14 M Ammonium sulfate, 25% w/v Polyethylene glycol 3,350, 0.1M BIS-TRIS pH 5.8
|
Resolution 2.85 Å R-free 0.275 |
| 9TBM From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；containing 0.1M NaH2PO4/Na2HPO4 pH 9, 30.0% (w/v) PEG 3350
|
Resolution 1.60 Å R-free 0.254 |
| 9TBM From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1JU5 4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-bis(fluoranyl)quinazolin-7-yl]naphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；containing 0.1M NaH2PO4/Na2HPO4 pH 9, 30.0% (w/v) PEG 3350
|
Resolution 1.60 Å R-free 0.254 |
| 9TBM From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；containing 0.1M NaH2PO4/Na2HPO4 pH 9, 30.0% (w/v) PEG 3350
|
Resolution 1.60 Å R-free 0.254 |
| 9TBR From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
|
Not recorded | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1JU6 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{S},5~{R})-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]naphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；0.1M NaH2PO4/Na2HPO4 pH 9, 30.0% (w/v) PEG 3350
|
Resolution 1.65 Å R-free 0.212 |
| 9TBW From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 CA CALCIUM ION × 1 A1JU7 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-5-chloranyl-naphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；0.1M sodium acetate pH 5.5, 30-35% PEG3350
|
Resolution 1.54 Å R-free 0.229 |
| 9TC0 From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1JU8 (6~{S})-4-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1M sodium acetate pH 5.5, 30-35% PEG3350
|
Resolution 1.60 Å R-free 0.227 |
| 9TC2 From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D Non-standard monomer：Yes (specific site not provided by mmCIF) | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 CA CALCIUM ION × 1 ACT ACETATE ION × 1 A1JU3 (6~{R})-1-[7-(8-chloranyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-diazepan-4-ium-6-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1M sodium acetate pH 5.5, 30-35% PEG3350
|
Resolution 1.30 Å R-free 0.198 |
| 9TC5 From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1JU9 (1~{S},5~{S},6~{R})-3-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-6-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.1M sodium acetate pH 5.5, 30-35% PEG3350
|
Resolution 1.35 Å R-free 0.212 |
| 9TC6 From KRASG12D to pan-KRAS inhibitors Deposited 2025-11-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–169（168 aa）
|
Mutation：G12D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 A1JU2 4-[6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1~{S},5~{S},6~{R})-6-methoxy-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-naphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；0.1M NaH2PO4/Na2HPO4 pH 9, 30.0-35% (w/v) PEG 3350
|
Resolution 1.63 Å R-free 0.222 |
| 9U50 GDP-bound KRAS G12V in complex with MCB-294 Deposited 2025-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1EN3 (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26% (w/v) PEG 3350.
|
Resolution 1.87 Å R-free 0.228 |
| 9U50 GDP-bound KRAS G12V in complex with MCB-294 Deposited 2025-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1EN3 (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26% (w/v) PEG 3350.
|
Resolution 1.87 Å R-free 0.228 |
| 9U50 GDP-bound KRAS G12V in complex with MCB-294 Deposited 2025-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1EN3 (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26% (w/v) PEG 3350.
|
Resolution 1.87 Å R-free 0.228 |
| 9U5T GDP-bound KRAS G12D in complex with MCB-294 Deposited 2025-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1EN3 (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.1 M Tris, pH 8.5, 26% (w/v) PEG 3350, 0.2 M sodium acetate
|
Resolution 1.80 Å R-free 0.211 |
| 9U8L Crystal structure of KRAS-G12D/Y96S mutant in complex with MRTX-1133 Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,Y96S | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M SPG buffer pH 5.0, 25% (w/v) PEG 1500
|
Resolution 1.23 Å R-free 0.176 |
| 9U8T Crystal structure of KRAS-G12D/R68M mutant in complex with MRTX-1133 Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,R68M | GDP GUANOSINE-5'-DIPHOSPHATE × 1 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Sodium chloride, 0.1 M Sodium acetate, pH5.0, 20% (w/v) PEG 6000
|
Resolution 1.40 Å R-free 0.183 |
| 9U8U Crystal structure of KRAS-G12D/Q61H mutant in complex with MRTX-1133 Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,Q61H | GDP GUANOSINE-5'-DIPHOSPHATE × 1 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Ammonium chloride, 0.1 M Sodium acetate pH 5.0, 20% (w/v) PEG 6000
|
Resolution 1.32 Å R-free 0.180 |
| 9U8V Crystal structure of KRAS-G12D/Y96S mutant in complex with GDP Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,Y96S | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M SPG buffer pH 7.0, 25% (w/v) PEG 1500
|
Resolution 1.57 Å R-free 0.195 |
| 9U8W Crystal structure of KRAS-G12D/Q99L mutant in complex with GDP Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,Q99L | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.01 M Zinc chloride, 0.1 M Sodium acetate pH 5.0, 20% (w/v) PEG 6000
|
Resolution 1.50 Å R-free 0.210 |
| 9U8W Crystal structure of KRAS-G12D/Q99L mutant in complex with GDP Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D,Q99L | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.01 M Zinc chloride, 0.1 M Sodium acetate pH 5.0, 20% (w/v) PEG 6000
|
Resolution 1.50 Å R-free 0.210 |
| 9U8X Crystal structure of KRAS-G12D/R68M mutant in complex with GDP Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,R68M | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Sodium fluoride, 0.1 M Bis tris propane pH 6.5, 20% (w/v) PEG 3350
|
Resolution 1.65 Å R-free 0.256 |
| 9U8Y Crystal structure of KRAS-G12D/G13D mutant in complex with GDP Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,G13D | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M MMT buffer pH 5.0, 25% (w/v) PEG 1500
|
Resolution 1.73 Å R-free 0.266 |
| 9U8Z Crystal structure of KRAS-G12D/Q61H mutant in complex with GDP Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,Q61H | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M MIB buffer pH 4.0, 25% (w/v) PEG 1500
|
Resolution 1.20 Å R-free 0.196 |
| 9U90 Crystal structure of KRAS-G12D/E62K mutant in complex with GDP Deposited 2025-03-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,E62K | GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M SPG buffer pH 7.0, 25% (w/v) PEG 1500
|
Resolution 1.20 Å R-free 0.202 |
| 9U95 Crystal structure of KRAS-G12D/Q99L mutant in complex with MRTX-1133 Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,Q99L | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M SPG buffer pH 4.0, 25% (w/v) PEG 1500
|
Resolution 1.75 Å R-free 0.201 |
| 9U95 Crystal structure of KRAS-G12D/Q99L mutant in complex with MRTX-1133 Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D,Q99L | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M SPG buffer pH 4.0, 25% (w/v) PEG 1500
|
Resolution 1.75 Å R-free 0.201 |
| 9U97 Crystal structure of KRAS-G12D/G13D mutant in complex with MRTX-1133 Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,G13D | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 2 GDP GUANOSINE-5'-DIPHOSPHATE × 2 MG MAGNESIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M SPG buffer pH 5.0, 25% (w/v) PEG 1500
|
Resolution 1.79 Å R-free 0.235 |
| 9U99 Crystal structure of KRAS-G12D/E62K mutant in complex with MRTX-1133 Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12D,E62K | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Sodium chloride, 0.1 M Sodium acetate pH5.0, 20% (w/v) PEG 6000
|
Resolution 2.50 Å R-free 0.250 |
| 9U99 Crystal structure of KRAS-G12D/E62K mutant in complex with MRTX-1133 Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12D,E62K | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Sodium chloride, 0.1 M Sodium acetate pH5.0, 20% (w/v) PEG 6000
|
Resolution 2.50 Å R-free 0.250 |
| 9U99 Crystal structure of KRAS-G12D/E62K mutant in complex with MRTX-1133 Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Mutation：G12D,E62K | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Sodium chloride, 0.1 M Sodium acetate pH5.0, 20% (w/v) PEG 6000
|
Resolution 2.50 Å R-free 0.250 |
| 9U99 Crystal structure of KRAS-G12D/E62K mutant in complex with MRTX-1133 Deposited 2025-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：G12D,E62K | 6IC 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.2 M Sodium chloride, 0.1 M Sodium acetate pH5.0, 20% (w/v) PEG 6000
|
Resolution 2.50 Å R-free 0.250 |
| 9USB GppNHp-bound KRAS G12D in complex with MCB-294 Deposited 2025-05-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1EN3 (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26% (w/v) PEG 3350.
|
Resolution 2.35 Å R-free 0.242 |
| 9USB GppNHp-bound KRAS G12D in complex with MCB-294 Deposited 2025-05-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1EN3 (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26% (w/v) PEG 3350.
|
Resolution 2.35 Å R-free 0.242 |
| 9USB GppNHp-bound KRAS G12D in complex with MCB-294 Deposited 2025-05-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 A1EN3 (3~{R})-1-[2-[[(8~{S})-6-[bis(fluoranyl)methylidene]-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-ol × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.2 M sodium acetate, 0.1 M Tris, pH 8.5, 26% (w/v) PEG 3350.
|
Resolution 2.35 Å R-free 0.242 |
| 9XZ1 KRAS(G12C)-RNK07311-HSP90(N-terminus) Deposited 2025-08-26 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1–169（169 aa）
|
Not recorded | BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 CA CALCIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 A1CRY (5M)-4-{4-[(4-{4-[2-({7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-propanoylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}oxy)ethyl]piperazine-1-carbonyl}piperidin-1-yl)methyl]phenyl}-5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-carboxamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；293.15 K；KRAS(G/C)-RNK07311-HSP90a complex was crystallized by sitting drop with vapor diffusion against 0.05M CaCl2, 0.1M Bis-Tris pH6.5, 30% PEGMME550 (drop size: 200 nl protein + 180nl reservoir + 20nl lysozyme seed).
|
Resolution 1.96 Å R-free 0.249 |
| 9YGS Crystal structure of GMPPNP bound KRAS-Y71H in complex with RBD domain of CRAF(RAF1) Deposited 2025-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：Y71H | GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；100 mM Potassium thiocyanate, 30% PEG monomethyl ether 2000.
|
Resolution 1.68 Å R-free 0.233 |
| 9YOW Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-4791 Deposited 2025-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–169（169 aa）
|
Mutation：G12C | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1CYT 1-cyano-N-[(2S)-1-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298.15 K；0.1 M Tris pH 8.0, 0.2 M NaCl, 20% PEG 6000
|
Resolution 1.57 Å R-free 0.245 |
| 9YOW Crystal structure of GMPPNP bound KRAS G12C in complex with CYPA and RMC-4791 Deposited 2025-10-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–169（169 aa）
|
Mutation：G12C | MG MAGNESIUM ION × 1 GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER × 1 A1CYT 1-cyano-N-[(2S)-1-{[(1M,8S,10S,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylcyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；298.15 K；0.1 M Tris pH 8.0, 0.2 M NaCl, 20% PEG 6000
|
Resolution 1.57 Å R-free 0.245 |
| 9ZO9 KRAS G13D Mutant in Complex with GDP and Compound 6. Deposited 2025-12-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G13D, C51S, C80L, C118S | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.70 Å R-free 0.197 |
| 9ZPA KRAS G12V Mutant in Complex with GDP and Compound 12. Deposited 2025-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, C51S, C80L, C118S | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.68 Å R-free 0.255 |
| 9ZPA KRAS G12V Mutant in Complex with GDP and Compound 12. Deposited 2025-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12V, C51S, C80L, C118S | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.68 Å R-free 0.255 |
| 9ZPE KRAS G12V Mutant in Complex with GDP and Compound 8. Deposited 2025-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–169（169 aa）
|
Mutation：G12V, C51S, C80L, C118S | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.91 Å R-free 0.244 |
| 9ZPE KRAS G12V Mutant in Complex with GDP and Compound 8. Deposited 2025-12-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：G12V, C51S, C80L, C118S | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.91 Å R-free 0.244 |
445 other PDB entries and 804 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | RASK_HUMAN |
| Isoform | P01116-2 |
| PDB entities | 1, 2, 3 |
| Chains and sequence ranges | Author chain B； PDBConstruct 5–173； UniProt 1–169 Author chain A； PDBConstruct 5–172； UniProt 1–168 Author chain C； PDBConstruct 5–172； UniProt 1–168 Author chain D； PDBConstruct 5–172； UniProt 1–168 Author chain F； PDBConstruct 5–172； UniProt 1–168 Author chain E； PDBConstruct 5–173； UniProt 1–169 |
