Structure of PDB 4urz Chain R Binding Site BS01

Receptor Information
>4urz Chain R (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGE
TCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQ
IKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTR
QGVEDAFYTLVREIRQH
Ligand information
Ligand IDVJP
InChIInChI=1S/C11H14N2O3S/c12-9-4-6-10(7-5-9)17(15,16)13-8-2-1-3-11(13)14/h4-7H,1-3,8,12H2
InChIKeyOWUDZSOVUCVZKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1N)S(=O)(=O)N2CCCCC2=O
ACDLabs 12.01O=C2N(S(=O)(=O)c1ccc(N)cc1)CCCC2
CACTVS 3.385Nc1ccc(cc1)[S](=O)(=O)N2CCCCC2=O
FormulaC11 H14 N2 O3 S
Name1-[(4-aminophenyl)sulfonyl]piperidin-2-one
ChEMBLCHEMBL3414694
DrugBank
ZINCZINC000221483241
PDB chain4urz Chain R Residue 1167 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4urz Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		K5 L6 D54 L56 T74
Binding residue
(residue number reindexed from 1)		K6 L7 D55 L57 T75
Annotation score1
Binding affinityMOAD: Kd=3mM
PDBbind-CN: -logKd/Ki=2.52,Kd=3.0mM
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:4urz, PDBe:4urz, PDBj:4urz
PDBsum4urz
PubMed25695162
UniProtP01112|RASH_HUMAN GTPase HRas (Gene Name=HRAS)

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