Structure of PDB 4epw Chain A Binding Site BS02

Receptor Information
>4epw Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQ
IKRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTR
QGVDDAFYTLVREIRKHKEK
Ligand information
Ligand ID0QV
InChIInChI=1S/C14H16N2OS/c17-10-5-7-16(8-6-10)14(18)12-9-15-13-4-2-1-3-11(12)13/h1-4,9-10,15,17H,5-8H2
InChIKeyVTQVMVULAOZKHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C(=S)N3CCC(CC3)O
CACTVS 3.370OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23
ACDLabs 12.01S=C(c2c1ccccc1nc2)N3CCC(O)CC3
FormulaC14 H16 N2 O S
Name(4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
ChEMBLCHEMBL2086792
DrugBank
ZINCZINC000072319613
PDB chain4epw Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4epw Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S39 D54 L56 Y71 T74
Binding residue
(residue number reindexed from 1)		S40 D55 L57 Y72 T75
Annotation score1
Binding affinityBindingDB: Kd=420000nM
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:4epw, PDBe:4epw, PDBj:4epw
PDBsum4epw
PubMed22566140
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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