Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
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 105–1048 | Not recorded | 2Q7 N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；291 K；PEG6000 8%, 0.6 M sodium formate, 0.1 M CHES pH 9.4, 5 mM TCEP | Resolution 2.69 Å R-free 0.292 |
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 7R9V | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 2ENQ Solution structure of the C2 domain from human PI3-kinase p110 subunit alpha Deposited 2007-03-28 | 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
331–481（151 aa）
Fragment：C2 domain
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；293 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient
NMR sample composition
0.77mM 13C, 15N-labeled protein; 20mM d-Tris-HCl(pH7.0), 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O; 90% H2O | 10% D2O; 90% H2O
|
Resolution not provided |
| 2RD0 Structure of a human p110alpha/p85alpha complex Deposited 2007-09-20 | 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
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；Sodium Formate, pH 7.0, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.05 Å R-free 0.323 |
| 3HHM Crystal structure of p110alpha H1047R mutant in complex with niSH2 of p85alpha and the drug wortmannin Deposited 2009-05-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：H1047R | KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；Na formate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.80 Å R-free 0.307 |
| 3HIZ Crystal structure of p110alpha H1047R mutant in complex with niSH2 of p85alpha Deposited 2009-05-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：H1047R | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；Na formate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 3.30 Å R-free 0.333 |
| 3ZIM Discovery of a potent and isoform-selective targeted covalent inhibitor of the lipid kinase PI3Kalpha Deposited 2013-01-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1046（940 aa）
Fragment：N-TERMINAL TRUNCATED, RESIDUES 107-1046
|
Not recorded | KKR 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.85 Å R-free 0.278 |
| 4JPS Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective Inhibitors Deposited 2013-03-19 | 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
1–1068（1068 aa）
|
Mutation：M232K, L233K | SCN THIOCYANATE ION × 1 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；303 K；12% PEG 3350, 120MM KSCN, 6uL protein to 4uL well with streak seeding at 18C
, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 303K
|
Resolution 2.20 Å R-free 0.228 |
| 4L1B Crystal Structure of p110alpha complexed with niSH2 of p85alpha Deposited 2013-06-03 | 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
1–1068（1068 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.15 M Lithium sulfate, 0.1 M Tris PH 8.5, 30%(W/V) PEG 1000MME, vapor diffusion, hanging drop, temperature 291K
|
Resolution 2.59 Å R-free 0.274 |
| 4L23 Crystal Structure of p110alpha complexed with niSH2 of p85alpha and PI-103 Deposited 2013-06-04 | 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
1–1068（1068 aa）
|
Not recorded | X6K 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.15 M Lithium sulfate, 0.1 M Tris PH 8.5, 30%(W/V) PEG 1000MME, vapor diffusion, hanging drop, temperature 291K
|
Resolution 2.50 Å R-free 0.273 |
| 4L2Y Crystal Structure of p110alpha complexed with niSH2 of p85alpha and compound 9d Deposited 2013-06-05 | 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
1–1068（1068 aa）
|
Not recorded | XXK 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；0.15 M Lithium sulfate, 0.1 M Tris PH 8.5, 30%(W/V) PEG 1000MME, vapor diffusion, hanging drop, temperature 291K
|
Resolution 2.80 Å R-free 0.271 |
| 4OVU Crystal Structure of p110alpha in complex with niSH2 of p85alpha Deposited 2014-01-14 | 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
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；NaFormate
|
Resolution 2.96 Å R-free 0.272 |
| 4OVV Crystal Structure of PI3Kalpha in complex with diC4-PIP2 Deposited 2014-01-14 | 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
1–1068（1068 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 × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.8；298 K；NaFormate
|
Resolution 3.50 Å R-free 0.339 |
| 4TUU Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design Deposited 2014-06-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
Fragment：UNP residues 105-1048
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；PEG 6K, 0.6 M Na Formate, 0.1M CHES, pH 9.0-10 and 5 mM TCEP, pH 7.0 at a temperature of 20 degC.
|
Resolution 2.64 Å R-free 0.245 |
| 4TV3 Isolated p110a subunit of PI3Ka provides a platform for structure-based drug design Deposited 2014-06-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
Fragment：UNP residues 105-1048
|
Not recorded | ML9 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；PEG 6K, 0.6 M Na Formate, 0.1M CHES, pH 9.0-10 and 5 mM TCEP, pH 7.0 at a temperature of 20 degC.
|
Resolution 2.85 Å R-free 0.250 |
| 4WAF Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha Deposited 2014-08-29 | 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
2–1068（1067 aa）
|
Mutation：M232K, L233K, I800M, F930V | 3K6 N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；303.15 K；12% PEG 3350, 120mM potassium thiocyanate
|
Resolution 2.39 Å R-free 0.247 |
| 4YKN Pi3K alpha lipid kinase with Active Site Inhibitor Deposited 2015-03-04 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–1068（1067 aa）
Fragment：UNP P27986 residues 318-615, LINKER (GSPGISGGGGG), P42336 residues 2-1068
|
Not recorded | 4EL 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ethylenene glycol, PIP2
|
Resolution 2.90 Å R-free 0.247 |
| 4ZOP Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor Deposited 2015-05-06 | 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
1–1068（1068 aa）
|
Mutation：M232K, L233K | 4Q2 (2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；303 K；12% PEG 3350, 120MM KSCN, 6UL PROTEIN TO 4UL WELL WITH STREAK SEEDING AT 18C , PH 7.5, VAPOR DIFFUSION, HANGING DROP
|
Resolution 2.62 Å R-free 0.258 |
| 5DXH p110alpha/p85alpha with compound 5 Deposited 2015-09-23 | 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
2–1068（1067 aa）
|
Not recorded | 5H2 methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 20000
|
Resolution 3.00 Å R-free 0.218 |
| 5DXH p110alpha/p85alpha with compound 5 Deposited 2015-09-23 | 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 D
2–1068（1067 aa）
|
Not recorded | 5H2 methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 20000
|
Resolution 3.00 Å R-free 0.218 |
| 5DXT p110alpha with GDC-0326 Deposited 2015-09-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1068（962 aa）
Fragment：PI3-KINASE P110 ALPHA, UNP residues 107-1068
|
Not recorded | 5H5 (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 20000
|
Resolution 2.25 Å R-free 0.262 |
| 5FI4 Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model Deposited 2015-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：M232K L233K | GOL GLYCEROL × 1 5XV ~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；303.15 K；12.5% PEG 3350, 125 mM KSCN
Drops were 5uL protein: 3uL well solutions
and streak seeded.
|
Resolution 2.50 Å R-free 0.245 |
| 5ITD Crystal structure of PI3K alpha with PI3K delta inhibitor Deposited 2016-03-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：M232K, L233K | 6CY 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；303.15 K；3 uL of protein was mixed with 5 uL of well solution containing 12% PEG 3350 and
120 mM potassium thiocyanate
|
Resolution 3.02 Å R-free 0.241 |
| 5SW8 Crystal structure of PI3Kalpha in complex with fragments 7 and 11 Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1 70S 2H-indazol-5-amine × 1 FB1 2-CHLOROBENZENESULFONAMIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.30 Å R-free 0.298 |
| 5SWG Crystal Structure of PI3Kalpha in complex with fragments 5 and 21 Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | AX7 1H-benzimidazol-2-amine × 1 CAQ CATECHOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.11 Å R-free 0.262 |
| 5SWO Crystal Structure of PI3Kalpha in complex with fragments 4 and 19 Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 70T 2-methyl-5-nitro-1H-indole × 1 2ZV 4-methyl-3-nitropyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.50 Å R-free 0.274 |
| 5SWP Crystal Structure of PI3Kalpha in complex with fragments 6 and 24 Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 70W tert-butyl 4-aminopiperidine-1-carboxylate × 2 70V 2-methylcyclohexane-1,3-dione × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.41 Å R-free 0.296 |
| 5SWR Crystal Structure of PI3Kalpha in complex with fragments 20 and 26 Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 718 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one × 1 CL CHLORIDE ION × 2 SAL 2-HYDROXYBENZOIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.31 Å R-free 0.273 |
| 5SWT Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 Deposited 2016-08-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71A pyridin-3-ol × 1 71B 3-fluoro-4-methoxyaniline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.49 Å R-free 0.285 |
| 5SX8 Crystal Structure of PI3Kalpha in complex with fragments 12 and 15 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71M 6-methylpyridin-2-amine × 2 LUZ pteridine-2,4(1H,3H)-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.47 Å R-free 0.276 |
| 5SX9 Crystal Structure of PI3Kalpha in complex with fragment 14 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71L 4,6-dimethylpyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.52 Å R-free 0.277 |
| 5SXA Crystal Structure of PI3Kalpha in complex with fragment 10 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71N 2-(trifluoromethyl)-1H-benzimidazol-5-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.35 Å R-free 0.275 |
| 5SXB Crystal Structure of PI3Kalpha in complex with fragment 23 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SOA ISATOIC ANHYDRIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.30 Å R-free 0.278 |
| 5SXC Crystal Structure of PI3Kalpha in complex with fragment 8 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | URF 5-FLUOROURACIL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.55 Å R-free 0.268 |
| 5SXD Crystal Structure of PI3Kalpha in complex with fragment 22 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71F 2-methoxybenzoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.50 Å R-free 0.276 |
| 5SXE Crystal Structure of PI3Kalpha in complex with fragments 19 and 28 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71G 3-aminobenzonitrile × 1 ES3 4-bromo-1H-imidazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.51 Å R-free 0.271 |
| 5SXF Crystal Structure of PI3Kalpha in complex with fragment 9 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | HPP HYDROXYPHENYL PROPIONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.46 Å R-free 0.267 |
| 5SXI Crystal Structure of PI3Kalpha in complex with fragment 13 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71J trans-cyclohexane-1,4-diol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.40 Å R-free 0.279 |
| 5SXJ Crystal Structure of PI3Kalpha in complex with fragment 29 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BHO BENZHYDROXAMIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.42 Å R-free 0.279 |
| 5SXK Crystal Structure of PI3Kalpha in complex with fragment 18 Deposited 2016-08-09 | 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
1–1068（1068 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 71K 2-methylbenzene-1,3-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；NaFormate
|
Resolution 3.55 Å R-free 0.278 |
| 5UBR CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE Deposited 2016-12-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1050（944 aa）
|
Not recorded | 85S 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；NULL
|
Resolution 2.40 Å R-free 0.246 |
| 5UK8 The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR Deposited 2017-01-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：M232K,L233K, I800M, F930V, R770E, W780K, E798I, V850W | 8DV (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；303.15 K；3 UL OF PROTEIN WAS MIXED WITH 5 UL OF WELL SOLUTION CONTAINING 12% PEG 3350 AND 120 MM POTASSIUM THIOCYANATE, PH 7.2, VAPOR DIFFUSION, HANGING DROP,
TEMPERATURE 303.15K
|
Resolution 2.50 Å R-free 0.240 |
| 5UKJ The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR Deposited 2017-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
Fragment：UNP residues
|
Mutation：M232K L233K I800M F930V W780K V850W R770E E798I | 3K6 N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；303.15 K；3 UL OF PROTEIN WAS MIXED WITH 5 UL OF WELL SOLUTION CONTAINING 12% PEG 3350 AND 120 MM POTASSIUM THIOCYANATE, PH 7.2, VAPOR DIFFUSION, HANGING DROP,
|
Resolution 2.80 Å R-free 0.252 |
| 5UL1 The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR Deposited 2017-01-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：M232K L233K I800M F930V W780K V850W R770E E798I | 8DY 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；303.15 K；3 UL OF PROTEIN WAS MIXED WITH 5 UL OF WELL SOLUTION CONTAINING 12% PEG 3350 AND 120 MM POTASSIUM THIOCYANATE, PH 7.2, VAPOR DIFFUSION, HANGING DROP
|
Resolution 3.00 Å R-free 0.260 |
| 5XGH Crystal structure of PI3K complex with an inhibitor Deposited 2017-04-13 | 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
8–1055（1048 aa）
Fragment：UNP residues 8-1055
|
Not recorded | 84U 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15M Lithium sulfate, 0.1M Tris-HCl pH 8.5, 28%(W/V) PEG2000MME
|
Resolution 2.97 Å R-free 0.280 |
| 5XGI Crystal structure of PI3K complex with an inhibitor Deposited 2017-04-13 | 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
8–1059（1052 aa）
Fragment：UNP residues 8-1059
|
Not recorded | 84R 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol × 1 P6G HEXAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15M Lithium sulfate, 0.1M Tris-HCl pH 8.5, 28%(W/V) PEG2000MME
|
Resolution 2.56 Å R-free 0.290 |
| 5XGJ Crystal structure of PI3K complex with an inhibitor Deposited 2017-04-13 | 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
8–1055（1048 aa）
Fragment：UNP residues 8-1055
|
Not recorded | 84X 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；0.15M Lithium sulfate, 0.1M Tris-HCl pH 8.5, 28%(W/V) PEG2000MME
|
Resolution 2.97 Å R-free 0.279 |
| 6GVF Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine Deposited 2018-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1051（945 aa）
|
Not recorded | FE5 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；NULL
|
Resolution 2.50 Å R-free 0.244 |
| 6GVG Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine Deposited 2018-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1068（962 aa）
|
Not recorded | FCZ 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；none
|
Resolution 3.00 Å R-free 0.229 |
| 6GVH Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine Deposited 2018-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1068（962 aa）
|
Not recorded | FDH 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；none
|
Resolution 2.74 Å R-free 0.246 |
| 6GVI Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine Deposited 2018-06-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1068（962 aa）
|
Not recorded | FDW 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；none
|
Resolution 2.90 Å R-free 0.232 |
| 6NCT Structure of p110alpha/niSH2 - vector data collection Deposited 2018-12-12 | 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
1–1068（1068 aa）
|
Not recorded | 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM × 2 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；0.1 M Hepes, 1.4-1.6 M sodium formate
|
Resolution 3.35 Å R-free 0.271 |
| 6OAC PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha Deposited 2019-03-15 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | M1J 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；290 K；8% PEG6000, 0.6M Na Formate, 0.1M CHES pH 9.5, 5mM TCEP
|
Resolution 3.15 Å R-free 0.287 |
| 6PYS Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one) Deposited 2019-07-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1051（945 aa）
Fragment：UNP residues 107-1051
|
Not recorded | P5J (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；not available
|
Resolution 2.19 Å R-free 0.259 |
| 6VO7 Crystal structure of PI3K-alpha Ras Binding Domain (RBD) Deposited 2020-01-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–300（144 aa）
Fragment：Ras Binding Domain (RBD)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M Tris-HCL, 0.7 M Na Citrate, pH 8.5
|
Resolution 2.31 Å R-free 0.255 |
| 7JIU HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F Deposited 2020-07-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
107–1052（946 aa）
Fragment：TRUNCATED PI3-KINASE ALPHA, residues 107-1052
|
Not recorded | VBS (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；NOT AVAILABLE
|
Resolution 2.12 Å R-free 0.246 |
| 7K6M Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 Deposited 2020-09-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | VXY 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；286 K；8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M sodium formate, 5 mM TCEP pH 7, 50 mM Tris pH 8.0, 100 mM NaCl, 2% Ethylene Glycol
|
Resolution 2.41 Å R-free 0.232 |
| 7K6N Crystal structure of PI3Kalpha selective Inhibitor 11-1575 Deposited 2020-09-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | VY4 tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；286 K；8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M sodium formate, 5 mM TCEP pH 7
|
Resolution 2.77 Å R-free 0.235 |
| 7K6O Crystal structure of PI3Kalpha inhibitor 10-5429 Deposited 2020-09-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | VY1 (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；286 K；8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M sodium formate, 5 mM TCEP pH 7
|
Resolution 2.74 Å R-free 0.262 |
| 7K71 Crystal structure of PI3Kalpha inhibitor 4-0686 Deposited 2020-09-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | VYP 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；286 K；8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M sodium formate, 5 mM TCEP pH 7
|
Resolution 2.90 Å R-free 0.259 |
| 7L1B Crystal structure of HLA-A*03:01 in complex with a wild-type PIK3CA peptide Deposited 2020-12-14 | 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
1046–1054（9 aa）
|
Not recorded | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277.15 K；10.00 % w/v Polyethylene glycol 8,000,
200 mM Calcium acetate,
100 mM HEPES; pH 7.5
|
Resolution 2.04 Å R-free 0.221 |
| 7L1C Crystal structure of HLA-A*03:01 in complex with a mutant PIK3CA peptide Deposited 2020-12-14 | 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
1046–1054（9 aa）
|
Not recorded | GOL GLYCEROL × 5 FMT FORMIC ACID × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.6；277.15 K；20% w/v Polyethylene glycol 3,350,
200 mM Ammonium formate, pH 6.6
|
Resolution 1.96 Å R-free 0.205 |
| 7L1D Crystal structure of human 21LT2-2 TCR bound to HLA-A*03:01 in complex with a mutant PIK3CA peptide Deposited 2020-12-14 | 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 C
1046–1054（9 aa）
|
Not recorded | ACT ACETATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；10% w/v Polyethylene glycol 8,000,
200mM Magnesium acetate
|
Resolution 3.11 Å R-free 0.250 |
| 7MLK Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution Deposited 2021-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
Fragment：UNP residues 105-1048
|
Not recorded | ZHY 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；286 K；8% (w/v) PEG 6000, 0.1 M CHES pH 9.75, 0.64 M Sodium Formate and AMP, 5 mM TCEP pH 7
|
Resolution 2.91 Å R-free 0.242 |
| 7MYN Cryo-EM Structure of p110alpha in complex with p85alpha Deposited 2021-05-21 | 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 A
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.79 Å |
| 7MYO Cryo-EM structure of p110alpha in complex with p85alpha inhibited by BYL-719 Deposited 2021-05-21 | 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 A
1–1068（1068 aa）
|
Not recorded | 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.92 Å |
| 7PG5 Crystal Structure of PI3Kalpha Deposited 2021-08-13 | 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
1–1068（1068 aa）
|
Mutation：M232K, L233K | PO4 PHOSPHATE ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293.15 K；10% PEG 5K MME (w/v), 160 nM KSCN, 100 mM sodium cacodylate pH 6.5.
|
Resolution 2.20 Å R-free 0.246 |
| 7PG6 Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 Deposited 2021-08-13 | 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
1–1068（1068 aa）
|
Mutation：M232K, L233K | 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；10% PEG 5000, 160 mM KSCN and 100 mM sodium cacodylate pH 6.5
|
Resolution 2.50 Å R-free 0.240 |
| 7R9Y Structure of PIK3CA with covalent inhibitor 22 Deposited 2021-06-29 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | 2IX N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；PEG6000 8%, 0.6 M sodium formate, 0.1 M CHES pH 9.4, 5 mM TCEP
|
Resolution 2.85 Å R-free 0.287 |
| 7RRG Crystal structure of human 0606T1-2 TCR bound to HLA-A*03:01 in complex with a mutant PIK3CA peptide Deposited 2021-08-09 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 5 PDB declaration: pentameric |
Chain C
1046–1054（9 aa）
|
Mutation：H1047L | GOL GLYCEROL × 13 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；12% w/v Polyethylene glycol 3,350,
100 mM Succinic acid
|
Resolution 2.12 Å R-free 0.221 |
| 7TZ7 PI3K alpha in complex with an inhibitor Deposited 2022-02-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：M232K, L233K | KVJ (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；303.15 K；0.15M Potassium Thiocyanate, 20% PEG 3350
|
Resolution 2.41 Å R-free 0.277 |
| 8AM0 Crystal structure of human T1061E PI3Kalpha in complex with its regulatory subunit and the inhibitor GDC-0077 (Inavolisib) Deposited 2022-08-02 | 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
1–1068（1068 aa）
|
Mutation：T1061E | MWF (2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide × 1 EDO 1,2-ETHANEDIOL × 3 PGE TRIETHYLENE GLYCOL × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.1；293 K；0.10 M Bis-Tris-Propane pH 8.10, 0.20 M Na 3 -citrate, 10.00 %(w/v) PEG 3350
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.1；293 K；0.10 M Bis-Tris-Propane pH 8.10, 0.20 M Na 3 -citrate, 10.00 %(w/v) PEG 3350
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.1；293 K；0.10 M Bis-Tris-Propane pH 8.10, 0.20 M Na 3 -citrate, 10.00 %(w/v) PEG 3350
|
Resolution 2.82 Å R-free 0.300 |
| 8BFU Crystal structure of the apo p110alpha catalytic subunit from homo sapiens Deposited 2022-10-26 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；12.5% (w/v) PEG 4K, 20% (v/v) 1,2,6-hexanetriol, 90 mM LiNaK, 0.1 M MOPSO/bis-tris pH 6.5
|
Resolution 2.41 Å R-free 0.279 |
| 8DCP PI 3-kinase alpha with nanobody 3-126 Deposited 2022-06-17 | 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 A
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.41 Å |
| 8DCX PI 3-kinase alpha with nanobody 3-159 Deposited 2022-06-17 | 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 A
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.80 Å |
| 8DD4 PI 3-kinase alpha with nanobody 3-142 Deposited 2022-06-17 | 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 A
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 8DD8 PI 3-kinase alpha with nanobody 3-142, crosslinked with DSG Deposited 2022-06-17 | 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 A
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.40 Å |
| 8EXL Crystal structure of PI3K-alpha in complex with taselisib Deposited 2022-10-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
7–1052（1046 aa）
|
Not recorded | 799 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；291 K；0.1M MES buffer pH 6.2, 16% PEG 20,000, 0.1M KCl
|
Resolution 1.99 Å R-free 0.225 |
| 8EXO Crystal structure of PI3K-alpha in complex with compound 19 Deposited 2022-10-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
7–1052（1046 aa）
|
Not recorded | X3W 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；291 K；0.1M MES buffer pH 6.2, 16% PEG 20,000, 0.1M KCl
|
Resolution 2.46 Å R-free 0.242 |
| 8EXU Crystal structure of PI3K-alpha in complex with compound 30 Deposited 2022-10-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
7–1052（1046 aa）
|
Not recorded | X3R (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；291 K；0.1M MES buffer pH 6.2, 16% PEG 20,000, 0.1M KCl
|
Resolution 2.68 Å R-free 0.241 |
| 8EXV Crystal structure of PI3K-alpha in complex with compound 32 Deposited 2022-10-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
7–1052（1046 aa）
|
Not recorded | X3N N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；291 K；0.1M MES buffer pH 6.2, 16% PEG 20,000, 0.1M KCl
|
Resolution 2.48 Å R-free 0.258 |
| 8GUA Cryo-EM structure of cancer-specific PI3Kalpha mutant E542K in complex with BYL-719 Deposited 2022-09-11 | 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
1–1068（1068 aa）
|
Not recorded | 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.77 Å |
| 8GUB Cryo-EM structure of cancer-specific PI3Kalpha mutant H1047R in complex with BYL-719 Deposited 2022-09-11 | 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 A
1–1068（1068 aa）
|
Not recorded | 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.73 Å |
| 8GUD Cryo-EM structure of cancer-specific PI3Kalpha mutant E545K in complex with BYL-719 Deposited 2022-09-11 | 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
1–1068（1068 aa）
|
Not recorded | 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.62 Å |
| 8ILR Cryo-EM structure of PI3Kalpha in complex with compound 16 Deposited 2023-03-04 | 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 A
1–1068（1068 aa）
|
Not recorded | 7TZ N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.05 Å |
| 8ILS Cryo-EM structure of PI3Kalpha in complex with compound 17 Deposited 2023-03-04 | 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 A
1–1068（1068 aa）
|
Not recorded | 7U5 N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.10 Å |
| 8ILV Cryo-EM structure of PI3Kalpha in complex with compound 18 Deposited 2023-03-04 | 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 A
1–1068（1068 aa）
|
Not recorded | L2V N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.19 Å |
| 8OW2 Crystal structure of the p110alpha catalytic subunit from homo sapiens in complex with activator 1938 Deposited 2023-04-26 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | QIH 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；12.5% (w/v) PEG 4K, 20% (v/v) 1,2,6-hexanetriol, 50 mM Polyamines, 0.1 M MOPSO/bis-tris pH 6.5
|
Resolution 2.57 Å R-free 0.271 |
| 8SBC Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors Deposited 2023-04-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：M232K, L233K, W780K, I800M, V850W, F930V | ZTV (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；303 K；RESERVOIR SOLUTION : 12%-20% PEG 3350, 0.125M-0.20M KSCN
PROTEIN SOLUTION : 20MM TRIS PH 7.2, 200MM NACL, 1% BETAINE,
1% ETHYLENE GLYCOL, 0.02% CHAPS, 5MM DTT,
PROTEIN IS 7.4 MG/ML
FORMATION METHOD : SOAKING
PROTOCOL : SET UP APO XTALS DROPS IN 1:1 RATIO IN 30C,
REMARK 280 XTALS GROW OVERNIGHT, THEN ADD 2MM OF STOCK CPD AND INCUBATE FOR A FEW HOURS METHOD : VAPOR DIFFUSION - HANGING DROP
TEMPERATURE : 303.0
CRYO PROTOCOL : 20% ETHYLENE GLYCOL PLUS WELL SOLUTION
|
Resolution 2.30 Å R-free 0.271 |
| 8SBJ Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors Deposited 2023-04-03 | 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
1–1068（1068 aa）
|
Not recorded | ZUO (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；303 K；RESERVOIR SOLUTION : 12%-20% PEG 3350, 0.125M-0.20M KSCN; PROTEIN SOLUTION: 20MM TRIS PH 7.2, 200MM NACL, 1% BETAINE, 1% ETHYLENE GLYCOL, 0.02% CHAPS, 5MM DTT, PROTEIN IS 7.4 MG/ML, FORMATION METHOD : SOAKING, PROTOCOL: SET UP APO XTALS DROPS IN 1:1 RATIO IN 30C, XTALS GROW OVERNIGHT, THEN ADD 2MM OF STOCK CPD AND INCUBATE FOR A FEW HOURS; CRYO PROTOCOL: 20% ETHYLENE GLYCOL PLUS WELL SOLUTION
|
Resolution 3.10 Å R-free 0.257 |
| 8TDU STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha Deposited 2023-07-05 | 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
1–1068（1068 aa）
|
Not recorded | X3N N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide × 1 ZWE N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1 M MES pH 6.8, 500mM NaCl, 8% w/v PEG 3350
|
Resolution 3.11 Å R-free 0.267 |
| 8TDU STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha Deposited 2023-07-05 | 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
1–1068（1068 aa）
|
Not recorded | X3N N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide × 1 ZWE N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；0.1 M MES pH 6.8, 500mM NaCl, 8% w/v PEG 3350
|
Resolution 3.11 Å R-free 0.267 |
| 8TGD STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha Deposited 2023-07-12 | 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 A
1–1068（1068 aa）
|
Mutation：H1047R | EDO 1,2-ETHANEDIOL × 10 X3N N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide × 1 ZWE N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.8；293 K；0.5 M NaCl, 0.1 M MES-NaOH pH 6.8, 5% w/v PEG 3350
|
Resolution 2.93 Å R-free 0.252 |
| 8TGD STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha Deposited 2023-07-12 | 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
1–1068（1068 aa）
|
Mutation：H1047R | EDO 1,2-ETHANEDIOL × 3 X3N N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide × 1 ZWE N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.8；293 K；0.5 M NaCl, 0.1 M MES-NaOH pH 6.8, 5% w/v PEG 3350
|
Resolution 2.93 Å R-free 0.252 |
| 8TS7 Human PI3K p85alpha/p110alpha Deposited 2023-08-11 | 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
2–1053（1052 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 9% PEG-3350
|
Resolution 2.71 Å R-free 0.288 |
| 8TS8 p85alpha/p110alpha heterodimer H1047R mutant Deposited 2023-08-11 | 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
2–1053（1052 aa）
|
Mutation：H1047R | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 9% PEG-3350
|
Resolution 2.72 Å R-free 0.265 |
| 8TS9 Human PI3K p85alpha/p110alpha H1047R bound to compound 1 Deposited 2023-08-11 | 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
2–1050（1049 aa）
|
Mutation：H1047R | UE9 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 9% PEG-3350
|
Resolution 2.83 Å R-free 0.252 |
| 8TSA Human PI3K p85alpha/p110alpha H1047R bound to compound 2 Deposited 2023-08-11 | 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
2–1050（1049 aa）
|
Mutation：H1047R | UIW 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 9% PEG-3350
|
Resolution 2.51 Å R-free 0.276 |
| 8TSB Human PI3K p85alpha/p110alpha bound to compound 2 Deposited 2023-08-11 | 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
2–1053（1052 aa）
|
Not recorded | UIW 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 9% PEG-3350
|
Resolution 3.53 Å R-free 0.256 |
| 8TSC Human PI3K p85alpha/p110alpha H1047R bound to compound 3 Deposited 2023-08-11 | 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
2–1050（1049 aa）
|
Mutation：H1047R | UJC (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 9% PEG-3350
|
Resolution 3.62 Å R-free 0.255 |
| 8TSD Human PI3K p85alpha/p110alpha bound to RLY-2608 Deposited 2023-08-11 | 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
2–1053（1052 aa）
|
Not recorded | XUZ N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M Hepes pH 7.5, 9% PEG-3350
|
Resolution 2.70 Å R-free 0.277 |
| 8TU6 CryoEM structure of PI3Kalpha Deposited 2023-08-15 | 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 A
2–1068（1067 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.12 Å |
| 8TWY Structure of p110 alpha bound to (S)-1-(4-((2-(4-(4-(2-amino-4-(difluoromethyl)pyrimidin-5-yl)-6-(3-methylmorpholino)-1,3,5- triazin-2-yl)piperazin-1-yl)-2-oxoethoxy)methyl)piperidin-1-yl)prop-2-en-1-one (compound 9) Deposited 2023-08-21 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
105–1048（944 aa）
|
Not recorded | RNX 1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；PEG6000 10-15%, 0.6 M sodium formate, 0.1 M CHES pH 9.5-10.5, 5 mM TCEP
|
Resolution 2.67 Å R-free 0.261 |
| 8V8H PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). Deposited 2023-12-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：H1047R | YO4 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid × 1 YNZ (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Sodium acetate, 0.1 M Sodium citrate pH 5.5, 4% w/v PEG 4000.
|
Resolution 3.58 Å R-free 0.272 |
| 8V8H PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). Deposited 2023-12-05 | 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 C
1–1068（1068 aa）
|
Mutation：H1047R | YO4 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid × 1 YNZ (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；0.2 M Sodium acetate, 0.1 M Sodium citrate pH 5.5, 4% w/v PEG 4000.
|
Resolution 3.58 Å R-free 0.272 |
| 8V8I PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). Deposited 2023-12-05 | 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
1–1068（1068 aa）
|
Not recorded | YOR N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide × 1 YNZ (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M Sodium Malonate pH 5.0, 10% w/v PEG 3350
|
Resolution 3.20 Å R-free 0.310 |
| 8V8I PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). Deposited 2023-12-05 | 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
1–1068（1068 aa）
|
Not recorded | YOR N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide × 1 YNZ (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.1 M Sodium Malonate pH 5.0, 10% w/v PEG 3350
|
Resolution 3.20 Å R-free 0.310 |
| 8V8J PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). Deposited 2023-12-05 | 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
1–1068（1068 aa）
|
Not recorded | YO4 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid × 1 YOR N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide × 1 YNZ (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；289 K；0.4M Sodium Formate, 0.1 M Sodium Citrate, pH 5.2
|
Resolution 3.35 Å R-free 0.251 |
| 8V8J PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). Deposited 2023-12-05 | 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
1–1068（1068 aa）
|
Not recorded | YO4 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid × 1 YOR N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide × 1 YNZ (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；289 K；0.4M Sodium Formate, 0.1 M Sodium Citrate, pH 5.2
|
Resolution 3.35 Å R-free 0.251 |
| 8V8U PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). Deposited 2023-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：H1047R | 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 YQB (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.3-0.6 M Sodium Formate, 0.1 M Citrate pH 5.0
|
Resolution 2.93 Å R-free 0.255 |
| 8V8U PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). Deposited 2023-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–1068（1068 aa）
|
Mutation：H1047R | 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 YQB (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291 K；0.3-0.6 M Sodium Formate, 0.1 M Citrate pH 5.0
|
Resolution 2.93 Å R-free 0.255 |
| 8V8V PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). Deposited 2023-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：H1047R | YQ2 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid × 1 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.6 M Sodium Formate, 0.1 M Citrate pH 5.0
|
Resolution 2.61 Å R-free 0.288 |
| 8V8V PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). Deposited 2023-12-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1–1068（1068 aa）
|
Mutation：H1047R | YQ2 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid × 1 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.6 M Sodium Formate, 0.1 M Citrate pH 5.0
|
Resolution 2.61 Å R-free 0.288 |
| 8VCL Crystal structure of HLA-A*03:01 in complex with a mutant PIK3CA peptide Deposited 2023-12-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1046–1054（9 aa）
|
Mutation：H2L | FMT FORMIC ACID × 4 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277.15 K；12% w/v Polyethylene glycol 3,350, 4% v/v TacsimateTM, pH 6.0
|
Resolution 2.40 Å R-free 0.230 |
| 8W9A CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site Deposited 2023-09-05 | 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 A
1–1068（1068 aa）
|
Not recorded | UEX 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.70 Å |
| 8W9B CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site Deposited 2023-09-05 | 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 A
1–1068（1068 aa）
|
Not recorded | UJ3 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.00 Å |
| 9ASF Crystal structure of HLA-A*03:01 in complex with a wild-type PIK3CA peptide analogue (Trp-6 Bta) Deposited 2024-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1046–1054（9 aa）
Fragment：residues 1046-1054 (Uniprot numbering)
|
Mutation：W6Bta Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；15% w/v Polyethylene glycol 6,000, 50 mM Potassium chloride; 10 mM Magnesium chloride
|
Resolution 1.77 Å R-free 0.237 |
| 9ASG Crystal structure of HLA-A*03:01 in complex with a mutant PIK3CA peptide analogue (Trp-6 Bta) Deposited 2024-02-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
1046–1054（9 aa）
Fragment：residues 1046-1054 (Uniprot numbering)
|
Mutation：H2L, W6Bta Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；15% w/v Polyethylene glycol 3,350, 150mM Cesium chloride
|
Resolution 2.03 Å R-free 0.238 |
| 9B4S Crystal structure of the RRAS2-p110alpha complex Deposited 2024-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
105–1068（964 aa）
|
Mutation：W1057A, I1058A, F1059A | 5H5 (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide × 1 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 K；0.1 M (Bicine/Tris), 0.06 M Divalent mix, 30% (40%v/v PEG MME 500, 20%w/v PEG 20000)
|
Resolution 3.10 Å R-free 0.272 |
| 9B4T Crystal structure of the MRAS-p110alpha complex Deposited 2024-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
105–1068（964 aa）
|
Mutation：W1057A, I1058A, F1059A | 5H5 (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide × 1 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 K；0.1 M (Tris/Bicine) 1.2%w/v cholic acid mix, 50%v/v (40%v/v ethylene glycol, 20%w/v PEG 8000)
|
Resolution 2.75 Å R-free 0.262 |
| 9B4U Crystal structure of p110alpha-RBD covalently bound to a breaker compound BBO-10203 via Cys242 Deposited 2024-03-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
157–300（144 aa）
Fragment：Ras Binding Domain (RBD)
Chain B
157–300（144 aa）
Fragment：Ras Binding Domain (RBD)
|
Not recorded | A1AIR 1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.9；277 K；0.1 M Tris, 0.2 M CaCl2, 24 % PEG 6000
|
Resolution 2.21 Å R-free 0.269 |
| 9C15 Crystal structure of the KRAS-p110alpha complex with molecular glue D927 Deposited 2024-05-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
105–1068（964 aa）
|
Mutation：W1057A, I1058A, F1059A | 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 |
| 9CMK Crystal structure of p110alpha-RAS binding domain (RBD) in complex with molecular glue D927 Deposited 2024-07-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
160–300（141 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 × 3 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.4；277 K；0.1 M (MES/Imidazole), 0.06 M Divalent mix, 40 %v/v (MPD, PEG 1000, PEG 3350)
|
Resolution 1.75 Å R-free 0.221 |
| 9CMK Crystal structure of p110alpha-RAS binding domain (RBD) in complex with molecular glue D927 Deposited 2024-07-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
160–300（141 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 MRD (4R)-2-METHYLPENTANE-2,4-DIOL × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.4；277 K；0.1 M (MES/Imidazole), 0.06 M Divalent mix, 40 %v/v (MPD, PEG 1000, PEG 3350)
|
Resolution 1.75 Å R-free 0.221 |
| 9CML Crystal structure of p110alpha-RAS binding domain (RBD) in complex with molecular glue D223 Deposited 2024-07-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
160–300（141 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 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.1 M (TRIS/Bicine), 0.1 M amino acid mix, 50 %v/v (MPD, PEG 1000, PEG 3350)
|
Resolution 2.01 Å R-free 0.278 |
| 9CML Crystal structure of p110alpha-RAS binding domain (RBD) in complex with molecular glue D223 Deposited 2024-07-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
160–300（141 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 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；0.1 M (TRIS/Bicine), 0.1 M amino acid mix, 50 %v/v (MPD, PEG 1000, PEG 3350)
|
Resolution 2.01 Å R-free 0.278 |
| 9CMV Crystal structure of the KRAS-p110alpha complex in the presence of molecular glue D223 Deposited 2024-07-15 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
105–1068（964 aa）
|
Mutation：W1057A/I1058A/F1059A | 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 |
| 9CWY Crystal structure of HLA-A*03:02 in complex with a wild-type PIK3CA peptide Deposited 2024-07-30 | 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
1046–1054（9 aa）
|
Not recorded | ACT ACETATE ION × 2 FMT FORMIC ACID × 7 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；12% w/v polyethylene glycol 3,350, 4% v/v Tacsimate (Hampton Research)
|
Resolution 1.98 Å R-free 0.224 |
| 9CWZ Crystal structure of HLA-A*03:02 in complex with a mutant PIK3CA peptide Deposited 2024-07-30 | 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
1046–1054（9 aa）
|
Mutation：H2L | GOL GLYCEROL × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.1；277.15 K；20% w/v polyethylene glycol 3,350, 200 mM lithium nitrate
|
Resolution 2.05 Å R-free 0.238 |
| 9CX0 Crystal structure of HLA-A*03:01 E152V mutant in complex with a mutant PIK3CA peptide Deposited 2024-07-30 | 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
1046–1054（9 aa）
|
Mutation：H2L | GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277.15 K；12% w/v polyethylene glycol 3,350, 100 mM sodium malonate
|
Resolution 1.92 Å R-free 0.242 |
| 9CX1 Crystal structure of HLA-A*03:01 L156Q mutant in complex with a mutant PIK3CA peptide Deposited 2024-07-30 | 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
1046–1054（9 aa）
|
Mutation：H2L | GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277.15 K；20% w/v polyethylene glycol 3,350, 200 mM sodium malonate
|
Resolution 2.00 Å R-free 0.221 |
| 9CX2 Crystal structure of HLA-A*03:01 L156Q mutant in complex with a mutant PIK3CA peptide Deposited 2024-07-30 | 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
1046–1054（9 aa）
|
Mutation：H2L | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；10% w/v polyethylene glycol 20,000, 100 mM MES
|
Resolution 2.30 Å R-free 0.219 |
| 9E8M Covalent inhibitor VVD-442 bound to the RAS binding domain (RBD) of PI3Ka Deposited 2024-11-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
157–300（144 aa）
Fragment：Ras Binding Domain (RBD)
|
Not recorded | A1BF9 1-[(1P)-5-bromo-2'-chloro[1,1'-biphenyl]-2-sulfonyl]-4-fluoro-N-[(2S)-4-(methanesulfonyl)butan-2-yl]piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277.15 K；4.8 M ammonium acetate, 0.1 M MES pH 5.5
|
Resolution 2.83 Å R-free 0.268 |
| 9E8M Covalent inhibitor VVD-442 bound to the RAS binding domain (RBD) of PI3Ka Deposited 2024-11-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
157–300（144 aa）
Fragment：Ras Binding Domain (RBD)
|
Not recorded | A1BF9 1-[(1P)-5-bromo-2'-chloro[1,1'-biphenyl]-2-sulfonyl]-4-fluoro-N-[(2S)-4-(methanesulfonyl)butan-2-yl]piperidine-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277.15 K；4.8 M ammonium acetate, 0.1 M MES pH 5.5
|
Resolution 2.83 Å R-free 0.268 |
| 9LWQ Cryo-EM structure of PI3Kalpha in complex with compound UCL-TRO-1938 Deposited 2025-02-16 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Not recorded | QIH 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.17 Å |
| 9LWR Cryo-EM structure of PI3Kalpha H1047R in complex with compound UCL-TRO-1938 Deposited 2025-02-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Mutation：H1047R | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.30 Å |
| 9LWS Cryo-EM structure of PI3Kalpha H1047R in complex with compound UCL-TRO-1938 Deposited 2025-02-16 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1068（1068 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.6
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 2.94 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 A
1–1068（1068 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 A
1–1068（1068 aa）
Chain B
1–1068（1068 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 A
1–1068（1068 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 A
1–1068（1068 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 A
1–1068（1068 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 A
1–1068（1068 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 A
1–1068（1068 aa）
Chain B
1–1068（1068 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 A
1–1068（1068 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 A
1–1068（1068 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 A
1–1068（1068 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 |
134 other PDB entries and 145 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | PK3CA_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 5–948； UniProt 105–1048 |
