Structure of PDB 6gqy Chain F Binding Site BS01

Receptor Information
>6gqy Chain F (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTASAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIK
RVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQG
VDDAFYTLVREIRKHK
Ligand information
Ligand IDF8Q
InChIInChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1
InChIKeyVDMBGVBPYJVMMO-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC
CACTVS 3.385COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
FormulaC23 H26 F N2 O2
Name[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain6gqy Chain D Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gqy Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		G0 E3
Binding residue
(residue number reindexed from 1)		G4 E7
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6gqy, PDBe:6gqy, PDBj:6gqy
PDBsum6gqy
PubMed30683716
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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