Structure of PDB 6p8x Chain B Binding Site BS02

Receptor Information
>6p8x Chain B (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETS
LLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIK
RVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQG
VDDAFYTLVREIRKHK
Ligand information
Ligand IDO5V
InChIInChI=1S/C25H26BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h3-10,12,20H,2,11,13-16H2,1H3,(H,27,30)
InChIKeyBREYPSKQQKWWJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3CC=C(C3)c4ccccc4)Br
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4
ACDLabs 12.01CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4CC=C(c3ccccc3)C4)=O
FormulaC25 H26 Br N3 O4
Name2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain6p8x Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p8x Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		C12 K16 G60 M72 D92 H95 Y96 Q99
Binding residue
(residue number reindexed from 1)		C11 K15 G59 M71 D91 H94 Y95 Q98
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:6p8x, PDBe:6p8x, PDBj:6p8x
PDBsum6p8x
PubMed31531201
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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