Structure of PDB 7u8h Chain A Binding Site BS03

Receptor Information
>7u8h 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]
GMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDCYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKE
Ligand information
Ligand IDLX6
InChIInChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
InChIKeyADHVMGAFAKSNOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1sc2CCCCc2c1C#N
ACDLabs 12.01N#Cc1c2CCCCc2sc1N
OpenEye OEToolkits 2.0.7C1CCc2c(c(c(s2)N)C#N)C1
FormulaC9 H10 N2 S
Name2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
ChEMBLCHEMBL1632047
DrugBank
ZINCZINC000000126979
PDB chain7u8h Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7u8h Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.
Resolution1.702 Å
Binding residue
(original residue number in PDB)		V9 E63 Y64 R68 D69 M72 I100
Binding residue
(residue number reindexed from 1)		V10 E64 Y65 R69 D70 M73 I101
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:7u8h, PDBe:7u8h, PDBj:7u8h
PDBsum7u8h
PubMed36300829
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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