Structure of PDB 7a1w Chain A Binding Site BS03

Receptor Information
>7a1w Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKH
Ligand information
Ligand IDQWK
InChIInChI=1S/C17H20N4O/c1-2-16(22)20-17-18-10-14-12-21(9-8-15(14)19-17)11-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,18,19,20,22)
InChIKeyRKYHRKJGSWFJHW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ncc2c(n1)CCN(C2)Cc3ccccc3
FormulaC17 H20 N4 O
Name~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide;
RA303
ChEMBL
DrugBank
ZINC
PDB chain7a1w Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a1w KRAS G12C fragment screening renders new binding pockets.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		C118 Q150
Binding residue
(residue number reindexed from 1)		C118 Q150
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:7a1w, PDBe:7a1w, PDBj:7a1w
PDBsum7a1w
PubMed34558391
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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