Structure of PDB 1jq7 Chain A Binding Site BS01

Receptor Information
>1jq7 Chain A (length=210) Species: 10359 (Human betaherpesvirus 5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLSVALPLNINHDDT
AVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQ
PDKVVEFLSGSYAGLSLSSPFKHVALCSVGRRRGTLAVYGRDPEWVTQRF
PDLTAADRDGLRAQWDPFRSDSYGLLGNYVDALYIRERLPKLRYDKQLVG
VTERESYVKA
Ligand information
Ligand ID0FP
InChIInChI=1S/C37H63N7O7/c1-11-25(24-18-14-12-15-19-24)40-33(49)29(47)23(2)39-32(48)26(22-28(46)44(9)10)41-34(50)31(37(6,7)8)43-35(51)30(36(3,4)5)42-27(45)20-16-13-17-21-38/h12,14-15,18-19,23,25-26,29-31,47H,11,13,16-17,20-22,38H2,1-10H3,(H,39,48)(H,40,49)(H,41,50)(H,42,45)(H,43,51)/t23-,25+,26-,29-,30+,31+/m0/s1
InChIKeyRICYNZHPHSJRNO-GYZAPQSVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[C@@H](NC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
OpenEye OEToolkits 1.7.0CCC(c1ccccc1)NC(=O)C(C(C)NC(=O)C(CC(=O)N(C)C)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C)NC(=O)CCCCCN)O
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C)C(O)C(=O)NC(c1ccccc1)CC)CC(=O)N(C)C)C(C)(C)C)C(C)(C)C)CCCCCN
OpenEye OEToolkits 1.7.0CC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN)O
CACTVS 3.370CC[CH](NC(=O)[CH](O)[CH](C)NC(=O)[CH](CC(=O)N(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CCCCCN)C(C)(C)C)C(C)(C)C)c1ccccc1
FormulaC37 H63 N7 O7
NameN-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]amino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide;
BILC 408
ChEMBL
DrugBank
ZINCZINC000098207801
PDB chain1jq7 Chain A Residue 261 [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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PDB1jq7 Molecular mechanism for dimerization to regulate the catalytic activity of human cytomegalovirus protease.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		N1062 H1063 S1132 L1133 S1134 S1135 R1165 R1166
Binding residue
(residue number reindexed from 1)		N46 H47 S116 L117 S118 S119 R131 R132
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1jq7, PDBe:1jq7, PDBj:1jq7
PDBsum1jq7
PubMed11524687
UniProtP16753|SCAF_HCMVA Capsid scaffolding protein (Gene Name=UL80)

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