Structure of PDB 8un3 Chain A Binding Site BS01

Receptor Information
>8un3 Chain A (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STEYKLVVVGAGDVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHKE
Ligand information
Ligand IDXOI
InChIInChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1
InChIKeyPZUIHLNTKXTHSI-IKGGRYGDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OCC5CN(CCN5c4nc(n3)OCC6CC(CN6C)F)C(=O)C=C)N
CACTVS 3.385CN1C[C@H](F)C[C@H]1COc2nc3cc(c(Cl)c4OC[C@@H]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F
ACDLabs 12.01FC(F)(F)c1c(C)cc(N)nc1c1cc2nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1Cl)C(=O)C=C
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1C(F)(F)F)c2cc3c4c(c2Cl)OC[C@@H]5CN(CCN5c4nc(n3)OC[C@@H]6C[C@H](CN6C)F)C(=O)C=C)N
CACTVS 3.385CN1C[CH](F)C[CH]1COc2nc3cc(c(Cl)c4OC[CH]5CN(CCN5c(n2)c34)C(=O)C=C)c6nc(N)cc(C)c6C(F)(F)F
FormulaC29 H30 Cl F4 N7 O3
Name1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one
ChEMBL
DrugBank
ZINC
PDB chain8un3 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8un3 Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors
Resolution2.07 Å
Binding residue
(original residue number in PDB)		V9 G12 E62 Y64 R68 D69 M72 D92 H95 Y96 Q99 V103
Binding residue
(residue number reindexed from 1)		V9 G12 E62 Y64 R68 D69 M72 D92 H95 Y96 Q99 V103
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007165 signal transduction
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8un3, PDBe:8un3, PDBj:8un3
PDBsum8un3
PubMed38229748
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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