Structure of PDB 8j3t Chain A Binding Site BS01

Receptor Information
>8j3t Chain A (length=213) Species: 10359 (Human betaherpesvirus 5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQVALPLNINHDDTAVV
GHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPDK
VVEFLSGSYAGLSLSSRTPFKHVALCSVGRRRGTLAVYGRDPEWVTQRFP
DLTAADRDGLRAQWQRSGDPFRSDSYGLLGNSVDALYIRERLPKLRYDKQ
LVGVTERESYVKA
Ligand information
Ligand IDT1F
InChIInChI=1S/C40H45N7O4/c1-25-14-16-27(17-15-25)35(31-23-47(29-10-5-6-11-29)43-34(31)30-12-7-4-9-26(30)2)45-22-8-13-32(37(45)49)46-24-33(44(3)39(46)51)36(48)42-40-20-18-28(19-21-40)41-38(40)50/h4,7-9,12-17,22-23,28-29,33,35H,5-6,10-11,18-21,24H2,1-3H3,(H,41,50)(H,42,48)/t28-,33-,35+,40-/m1/s1
InChIKeyGUMPNBZZBQKOPS-KFTXPEDNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@@H](c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6C[C@@H](N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6CC(N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O
CACTVS 3.385CN1[C@H](CN(C1=O)C2=CC=CN([C@@H](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O
FormulaC40 H45 N7 O4
Name(4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8j3t Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8j3t Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases
Resolution2.9 Å
Binding residue
(original residue number in PDB)		E31 N62 H63 S132 L133 S134 S135 V163 G164 R165 D227 I231
Binding residue
(residue number reindexed from 1)		E20 N43 H44 S113 L114 S115 S116 V128 G129 R130 D184 I188
Annotation score1
Enzymatic activity
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:8j3t, PDBe:8j3t, PDBj:8j3t
PDBsum8j3t
PubMed37974946
UniProtP16753|SCAF_HCMVA Capsid scaffolding protein (Gene Name=UL80)

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