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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 2–169 | 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 |
| 2 | Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 2–169 | 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 |
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 6M9W | 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 |
| 6FA1 Antibody derived (Abd-4) 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 homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
1–168（168 aa）
Chain B
1–169（169 aa）
Chain C
1–168（168 aa）
Chain D
1–168（168 aa）
Chain E
1–169（169 aa）
Chain F
1–168（168 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 Mutation：Q61H Non-standard monomer：Yes (specific site not provided by mmCIF) | 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 |
| 6FA2 Antibody derived (Abd-5) small molecule binding to KRAS. Deposited 2017-12-15 | Different construct Different mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 |
| 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%.
|
Resolution 1.49 Å R-free 0.225 |
| 9BAI Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Mutation：C118S Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 WMU 3-[bis(oxidanylidene)-$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 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)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%.
|
Resolution 1.49 Å R-free 0.225 |
| 9BAI Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Mutation：C118S Non-standard monomer：Yes (specific site not provided by mmCIF) | MG MAGNESIUM ION × 1 WMU 3-[bis(oxidanylidene)-$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 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 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 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 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 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)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.67 Å R-free 0.289 |
| 9BAK Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 WN3 3-[bis(oxidanylidene)-$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 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)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Ammonium chloride 0.2 M and PEG 3350 20%
|
Resolution 1.67 Å R-free 0.289 |
| 9BAK Crystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds. Deposited 2024-04-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
1–169（169 aa）
|
Not recorded | MG MAGNESIUM ION × 1 GDP GUANOSINE-5'-DIPHOSPHATE × 1 WN3 3-[bis(oxidanylidene)-$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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 803 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | RASK_HUMAN |
| Isoform | P01116-2 |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 3–170； UniProt 2–169 |
