Structure of PDB 4ept Chain A Binding Site BS02

Receptor Information
>4ept Chain A (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKSDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKH
Ligand information
Ligand ID0QW
InChIInChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2
InChIKeyQIKLOVZAPGSYNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=S)N2CCCC2)O
ACDLabs 12.01S=C(c1c(O)cccc1)N2CCCC2
CACTVS 3.370Oc1ccccc1C(=S)N2CCCC2
FormulaC11 H13 N O S
Name(2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
ChEMBLCHEMBL1606182
DrugBank
ZINCZINC000013130318
PDB chain4ept 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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PDB4ept Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K5 V7 D54 L56 Y71
Binding residue
(residue number reindexed from 1)		K5 V7 D54 L56 Y71
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:4ept, PDBe:4ept, PDBj:4ept
PDBsum4ept
PubMed22566140
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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