Structure of PDB 6f76 Chain B Binding Site BS03

Receptor Information
>6f76 Chain B (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHY
REQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSA
KTRQGVDDAFYTLVREIRKHKE
Ligand information
Ligand IDCVK
InChIInChI=1S/C24H26N2O3/c1-26(2)16-17-6-4-7-19(14-17)25-21-11-10-18(15-23(21)27-3)20-8-5-9-22-24(20)29-13-12-28-22/h4-11,14-15,25H,12-13,16H2,1-3H3
InChIKeyLEFMIEUBWDMNAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OCCO4
CACTVS 3.385COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc4OCCOc34
FormulaC24 H26 N2 O3
Name4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline
ChEMBL
DrugBank
ZINC
PDB chain6f76 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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PDB6f76 BRET-based RAS biosensors that show a novel small molecule is an inhibitor of RAS-effector protein-protein interactions.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S39 R41 D54 L56 Y71 T74
Binding residue
(residue number reindexed from 1)		S43 R45 D58 L60 Y75 T78
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:6f76, PDBe:6f76, PDBj:6f76
PDBsum6f76
PubMed29989546
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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