Structure of PDB 6p8z Chain A Binding Site BS02

Receptor Information
>6p8z Chain A (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TSLLDILDTAGQAMRDQYMRTGEGFLLVFAINNTKSFEDIHHYREQIKRV
KDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVD
DAFYTLVREIRKHKE
Ligand information
Ligand IDO5S
InChIInChI=1S/C31H35ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h5-7,12-13,19,22H,4,8-11,14-17H2,1-3H3,(H,33,37)
InChIKeyDLHKDPGFCFXJMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(=O)N5CCc6c(cccc6OC)C5)Cl)C
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26
FormulaC31 H35 Cl N4 O4
Name2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain6p8z Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p8z Discovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V9 C12 K16 T58 A59 G60 R68 M72 D92 H95 Y96 I100
Binding residue
(residue number reindexed from 1)		V10 C13 K17 T59 A60 G61 R65 M69 D89 H92 Y93 I97
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.70,Kd=20uM
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:6p8z, PDBe:6p8z, PDBj:6p8z
PDBsum6p8z
PubMed31531201
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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