Structure of PDB 7a47 Chain E Binding Site BS02

Receptor Information
>7a47 Chain E (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHK
Ligand information
Ligand IDQY5
InChIInChI=1S/C24H24Br2N8O2/c1-4-20(36)34(18-6-9-30-24(22(18)26)33-14-11-28-16(33)3)12-7-19(35)31-17-5-8-29-23(21(17)25)32-13-10-27-15(32)2/h5-6,8-11,13-14H,4,7,12H2,1-3H3,(H,29,31,35)
InChIKeyRPENKOSSMVOBLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3ccnc(c3Br)n4ccnc4C
CACTVS 3.385CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
FormulaC24 H24 Br2 N8 O2
Name~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
ChEMBL
DrugBank
ZINC
PDB chain7a47 Chain E Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7a47 KRAS G12C fragment screening renders new binding pockets.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		C12 S17 T20 I21 Y32 I36 Y40 D57 A59 G60
Binding residue
(residue number reindexed from 1)		C12 S17 T20 I21 Y32 I36 Y40 D57 A59 G60
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7a47, PDBe:7a47, PDBj:7a47
PDBsum7a47
PubMed34558391
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

[Back to BioLiP]