Structure of PDB 6gj7 Chain A Binding Site BS02

Receptor Information
>6gj7 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]
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKH
Ligand information
Ligand IDF0B
InChIInChI=1S/C33H28N4O2/c38-24-12-13-25-27(17-24)32(36-33(25)39)31-26-8-4-5-9-28(26)35-29(31)19-34-18-22-10-11-23-14-15-37(30(23)16-22)20-21-6-2-1-3-7-21/h1-17,32,34-35,38H,18-20H2,(H,36,39)/t32-/m0/s1
InChIKeyODHMZVFKZVCZOB-YTTGMZPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)C6c7cc(ccc7C(=O)N6)O
CACTVS 3.385Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7ccccc37
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(ccc7C(=O)N6)O
CACTVS 3.385Oc1ccc2C(=O)N[CH](c2c1)c3c(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7ccccc37
FormulaC33 H28 N4 O2
Name(3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
ChEMBLCHEMBL4788500
DrugBank
ZINC
PDB chain6gj7 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6gj7 Drugging an undruggable pocket on KRAS.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		K5 V7 E37 S39 D54 L56 Q70 Y71 T74 G75
Binding residue
(residue number reindexed from 1)		K5 V7 E37 S39 D54 L56 Q70 Y71 T74 G75
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.06,IC50=0.87uM
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:6gj7, PDBe:6gj7, PDBj:6gj7
PDBsum6gj7
PubMed31332011
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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