Structure of PDB 1jq7 Chain B Binding Site BS01

Receptor Information
>1jq7 Chain B (length=217) Species: 10359 (Human betaherpesvirus 5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLALPLNINHDDTAV
VGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRGPVSPLQPD
KVVEFLSGSYAGLSLSSRRCDTTPFKHVALCSVGRRRGTLAVYGRDPEWV
TQRFPDLTAADRDGLRAQWQSGDPFRSDSYGLLGNYVDALYIRERLPKLR
YDKQLVGVTERESYVKA
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 B Residue 561 [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)		E1331 H1363 S1432 L1433 S1434 S1435 K1456 G1464 R1465 I1531
Binding residue
(residue number reindexed from 1)		E25 H45 S114 L115 S116 S117 K126 G134 R135 I192
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H1363 S1432 S1434 H1457 R1465 R1466
Catalytic site (residue number reindexed from 1) H45 S114 S116 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

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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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