Structure of PDB 6gqw Chain B Binding Site BS03

Receptor Information
>6gqw Chain B (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTAGHESAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYRE
QIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKT
RQGVDDAFYTLVREIRKHK
Ligand information
Ligand IDF8T
InChIInChI=1S/C22H24N2O/c1-24(2)16-17-7-11-20(12-8-17)23-21-13-9-18(10-14-21)19-5-4-6-22(15-19)25-3/h4-15,23H,16H2,1-3H3/p+1
InChIKeyQEGGQWLIQSTRCS-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[NH+](C)Cc1ccc(cc1)Nc2ccc(cc2)c3cccc(c3)OC
CACTVS 3.385COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2
FormulaC22 H25 N2 O
Name[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain6gqw Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gqw Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V7 S39 Y40 R41 D54 L56 Y71 T74
Binding residue
(residue number reindexed from 1)		V11 S43 Y44 R45 D58 L60 Y73 T76
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:6gqw, PDBe:6gqw, PDBj:6gqw
PDBsum6gqw
PubMed30683716
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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