Structure of PDB 6fa1 Chain B Binding Site BS03

Receptor Information
>6fa1 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 IDD2Z
InChIInChI=1S/C20H24N2O4/c1-22(2)11-12-24-16-9-7-15(8-10-16)20(23)21-13-17-14-25-18-5-3-4-6-19(18)26-17/h3-10,17H,11-14H2,1-2H3,(H,21,23)/p+1/t17-/m1/s1
InChIKeyNBQTZYRRRDQNKE-QGZVFWFLSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[NH+](C)CCOc1ccc(cc1)C(=O)NCC2COc3ccccc3O2
CACTVS 3.385C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2COc3ccccc3O2
CACTVS 3.385
OpenEye OEToolkits 2.0.6		C[NH+](C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3ccccc3O2
FormulaC20 H25 N2 O4
Name2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain6fa1 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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PDB6fa1 Small molecule inhibitors of RAS-effector protein interactions derived using an intracellular antibody fragment.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		K5 V7 D54 Y71 T74
Binding residue
(residue number reindexed from 1)		K9 V11 D58 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:6fa1, PDBe:6fa1, PDBj:6fa1
PDBsum6fa1
PubMed30093669
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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