Structure of PDB 6fa4 Chain B Binding Site BS03

Receptor Information
>6fa4 Chain B (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVI
DGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHY
REQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSA
KTRQGVDDAFYTLVREIRKHKEK
Ligand information
Ligand IDD1W
InChIInChI=1S/C23H25N3O3/c1-26(2)15-16-7-9-17(10-8-16)24-20-12-11-19(25-23(20)27-3)18-5-4-6-21-22(18)29-14-13-28-21/h4-12,24H,13-15H2,1-3H3
InChIKeyMJHHFDJNRRCUOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCOc34
OpenEye OEToolkits 2.0.6CN(C)Cc1ccc(cc1)Nc2ccc(nc2OC)c3cccc4c3OCCO4
FormulaC23 H25 N3 O3
Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
ChEMBLCHEMBL4456044
DrugBank
ZINC
PDB chain6fa4 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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PDB6fa4 Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		K5 V7 S39 Y40 R41 D54 L56 Y71 T74
Binding residue
(residue number reindexed from 1)		K9 V11 S43 Y44 R45 D58 L60 Y75 T78
Annotation score1
Binding affinityMOAD: Kd=0.051uM
PDBbind-CN: -logKd/Ki=7.29,Kd=0.051uM
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:6fa4, PDBe:6fa4, PDBj:6fa4
PDBsum6fa4
PubMed30093669
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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