Structure of PDB 3njq Chain B Binding Site BS02

Receptor Information
>3njq Chain B (length=189) 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
EILHTWLPGLSLSSIHPREPSGPVFQHVSLCALGRRRGTVAVYGHDAEWV
VSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPLETL
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 B Residue 199 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3njq Enzyme inhibition by allosteric capture of an inactive conformation.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E45 L140
Binding residue
(residue number reindexed from 1)		E42 L133
Annotation score1
Binding affinityMOAD: Kd=1.7uM
PDBbind-CN: -logKd/Ki=4.89,Kd=13uM
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 H127 R135 R136
Enzyme Commision number 3.4.21.97: assemblin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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

[Back to BioLiP]