Structure of PDB 1nju Chain B Binding Site BS01

Receptor Information
>1nju Chain B (length=230) Species: 10359 (Human betaherpesvirus 5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQSVALPLN
INHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSRG
PVSPLQPDKVVEFLSGSYAGLSLSSRRCDDVEQTTPFKHVALCSVGRRRG
TLAVYGRDPEWVTQRFPDLTAADRDGLRAQWQASGDPFRSDSYGLLGNSV
DALYIRERLPKLRYDKQLVGVTERESYVKA
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 chain1nju Chain B Residue 560 [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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PDB1nju Structural and Biochemical Studies of Inhibitor Binding to Human Cytomegalovirus Protease
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N362 H363 S432 L433 S434 S435 R436 R437 K456 C461 V463 G464 R465
Binding residue
(residue number reindexed from 1)		N52 H53 S122 L123 S124 S125 R126 R127 K138 C143 V145 G146 R147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,IC50<0.05uM
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:1nju, PDBe:1nju, PDBj:1nju
PDBsum1nju
PubMed12549906
UniProtP16753|SCAF_HCMVA Capsid scaffolding protein (Gene Name=UL80)

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