Structure of PDB 4p3h Chain B Binding Site BS01

Receptor Information
>4p3h Chain B (length=185) Species: 37296 (Human gammaherpesvirus 8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIHLPETEVGW
TLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVPKEPLLEILH
TWLPGLSLSSIHPREPSGPVFQHVSLCALGRRRGTVAVYGHDAEWVVSRF
SSVSKSERAHILQHVSSCRLEDLSTPNFVSPLETL
Ligand information
Ligand ID25G
InChIInChI=1S/C27H28N6O/c34-27(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(26-30-32-33-31-26)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,29,34)(H,30,31,32,33)
InChIKeyDXIJKKFLXBIMCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc(cc1Cc2ccccc2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
ACDLabs 12.01O=C(c1nc(ccc1)CC2CCCCC2)Nc4c(cc(c3nnnn3)cc4)Cc5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)Cc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)c5[nH]nnn5
FormulaC27 H28 N6 O
NameN-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylmethyl)pyridine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208093
PDB chain4p3h Chain B Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p3h Broad-spectrum allosteric inhibition of herpesvirus proteases.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		L79 L83 V89 A90 I105 L106 W109 S191 L193
Binding residue
(residue number reindexed from 1)		L75 L79 V85 A86 I98 L99 W102 S180 L182
Annotation score1
Binding affinityMOAD: ic50=1uM
Enzymatic activity
Catalytic site (original residue number in PDB) H46 S114 S116 H134 R142 R143
Catalytic site (residue number reindexed from 1) H42 S107 S109 H123 R131 R132
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:4p3h, PDBe:4p3h, PDBj:4p3h
PDBsum4p3h
PubMed24977643
UniProtQ2HRB6|SCAF_HHV8P Capsid scaffolding protein (Gene Name=ORF17)

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