Structure of PDB 5v71 Chain B Binding Site BS02

Receptor Information
>5v71 Chain B (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKE
Ligand information
Ligand ID8ZG
InChIInChI=1S/C21H20ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h3-6,11-13H,2,7-10H2,1H3
InChIKeyJPFKOCMCIFOGHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4ccccc4F
ACDLabs 12.01c3(c1ccccc1F)c(Cl)cc4c(N2CCN(CC2)C(=O)CC)ncnc4c3
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4ccccc4F)Cl
FormulaC21 H20 Cl F N4 O
Name1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain5v71 Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5v71 KRAS G12C Drug Development: Discrimination between Switch II Pocket Configurations Using Hydrogen/Deuterium-Exchange Mass Spectrometry.
Resolution2.228 Å
Binding residue
(original residue number in PDB)		G10 C12 K16 P34 T58 A59 G60 M72 H95 Y96 Q99 V103
Binding residue
(residue number reindexed from 1)		G11 C13 K17 P35 T59 A60 G61 M73 H96 Y97 Q100 V104
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:5v71, PDBe:5v71, PDBj:5v71
PDBsum5v71
PubMed28781083
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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