Structure of PDB 8afc Chain A Binding Site BS02

Receptor Information
>8afc Chain A (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHKEK
Ligand information
Ligand IDLXK
InChIInChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3
InChIKeyRANGIXHAOGTFIH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CCCc2sc(N)c(C#N)c12
OpenEye OEToolkits 2.0.7CC1(CCCc2c1c(c(s2)N)C#N)C
FormulaC11 H14 N2 S
Name2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
ChEMBLCHEMBL5219175
DrugBank
ZINC
PDB chain8afc Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8afc Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		E62 E63 Y64 R68 D69 M72 Q99
Binding residue
(residue number reindexed from 1)		E62 E63 Y64 R68 D69 M72 Q99
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:8afc, PDBe:8afc, PDBj:8afc
PDBsum8afc
PubMed36300829
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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