Structure of PDB 4p2t Chain A Binding Site BS01

Receptor Information
>4p2t Chain A (length=192) Species: 37296 (Human gammaherpesvirus 8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLYVGGFVDVVSCPKLEQELYLDPDQVTDYLPVTEPLPITIEHLPETEV
GWTLGLFQVSHGIFCTGAITSPAFLELASRLADTSHVARAPVKNLPKEPL
LEILHTWLPGLSLSSIHPRELTPSGPVFQHVSLCALGRRRGTVAVYGHDA
EWVVSRFSSVSKSERAHILQHVSSCRLEDLSTPNFVSPLETL
Ligand information
Ligand ID24Q
InChIInChI=1S/C28H31N3O4S/c1-36(34,35)31-27(32)22-15-16-25(23(19-22)17-20-9-4-2-5-10-20)30-28(33)26-14-8-13-24(29-26)18-21-11-6-3-7-12-21/h2,4-5,8-10,13-16,19,21H,3,6-7,11-12,17-18H2,1H3,(H,30,33)(H,31,32)
InChIKeyZNGZJFRXFZQBMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CS(=O)(=O)NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3cccc(n3)CC4CCCCC4
CACTVS 3.385C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
ACDLabs 12.01O=S(=O)(NC(=O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4)C
FormulaC28 H31 N3 O4 S
Name6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-(phenylmethyl)phenyl]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208092
PDB chain4p2t Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p2t Broad-spectrum allosteric inhibition of herpesvirus proteases.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F76 L79 L110 F189 P192 L193 L196
Binding residue
(residue number reindexed from 1)		F74 L77 L108 F185 P188 L189 L192
Annotation score1
Binding affinityMOAD: ic50=3.7uM
PDBbind-CN: -logKd/Ki=5.43,IC50=3.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) H46 S114 S116 H134 R142 R143
Catalytic site (residue number reindexed from 1) H44 S112 S114 H130 R138 R139
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:4p2t, PDBe:4p2t, PDBj:4p2t
PDBsum4p2t
PubMed24977643
UniProtQ2HRB6|SCAF_HHV8P Capsid scaffolding protein (Gene Name=ORF17)

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