Structure of PDB 3njq Chain A Binding Site BS01

Receptor Information
>3njq Chain A (length=190) Species: 435895 (Human herpesvirus 8 type M) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIEHLPETEVG
WTLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVKNLPKEPLL
EILHTWLPGLSLSSIHPRELSQTPSGPVFQHVSLCALGRRRGTVAVYGHD
AEWVVSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPL
Ligand information
Ligand IDNJQ
InChIInChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32)
InChIKeyQBZUPKMHCWADDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
ACDLabs 12.01O=C(O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O
FormulaC27 H28 N2 O3
Name3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid
ChEMBLCHEMBL1213019
DrugBank
ZINCZINC000013165420
PDB chain3njq Chain A Residue 197 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3njq Enzyme inhibition by allosteric capture of an inactive conformation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F76 L79 W109 F189 P192
Binding residue
(residue number reindexed from 1)		F73 L76 W106 F186 P189
Annotation score1
Binding affinityMOAD: Kd=1.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) H46 S114 S116 H134 R142 R143
Catalytic site (residue number reindexed from 1) H43 S111 S113 H131 R139 R140
Enzyme Commision number 3.4.21.97: assemblin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3njq, PDBe:3njq, PDBj:3njq
PDBsum3njq
PubMed21723875
UniProtP88911

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