Structure of PDB 6p8w Chain B Binding Site BS02

Receptor Information
>6p8w Chain B (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TSLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHK
Ligand information
Ligand IDO67
InChIInChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)
InChIKeyNYUIRHGUWQWWSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3
ACDLabs 12.01CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br
FormulaC19 H21 Br N4 O5
NameN-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6p8w Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p8w Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C12 K16 A59 Q61 E63 Y64 R68 M72 Y96 Q99 R102
Binding residue
(residue number reindexed from 1)		C13 K17 A60 Q62 E64 Y65 R69 M73 Y97 Q100 R103
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:6p8w, PDBe:6p8w, PDBj:6p8w
PDBsum6p8w
PubMed31531201
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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