Structure of PDB 6p8z Chain A Binding Site BS03

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 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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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)		I24 Q25 H27 Y32 Y40
Binding residue
(residue number reindexed from 1)		I25 Q26 H28 Y33 Y41
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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