Structure of PDB 6p8y Chain A Binding Site BS02

Receptor Information
>6p8y 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
SLLDILDTAGQEEYSAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKH
Ligand information
Ligand IDO5Y
InChIInChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
InChIKeyZVWBSEHSMCJHSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25
FormulaC27 H29 Br N4 O4
Name2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain6p8y Chain A Residue 303 [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]
PDB6p8y Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		C12 K16 P34 A59 R68 M72 H95 Y96 Q99
Binding residue
(residue number reindexed from 1)		C12 K16 P34 A59 R68 M72 H95 Y96 Q99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.20,IC50=0.638uM
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:6p8y, PDBe:6p8y, PDBj:6p8y
PDBsum6p8y
PubMed31531201
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

[Back to BioLiP]