Structure of PDB 1nju Chain C Binding Site BS01

Receptor Information
>1nju Chain C (length=227) Species: 10359 (Human betaherpesvirus 5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQLSVALPL
NINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSR
GPVSPLQPDKVVEFLSGSYAGLSLSSRRCDDTTPFKHVALCSVGRRRGTL
AVYGRDPEWVTQRFPDLTAADRDGLRAQWQSGDPFRSDSYGLLGNSVDAL
YIRERLPKLRYDKQLVGVTERESYVKA
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 C Residue 1260 [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)		N1062 H1063 S1132 L1133 S1134 S1135 R1136 R1137 K1156 C1161 V1163 G1164 R1165 I1231
Binding residue
(residue number reindexed from 1)		N53 H54 S123 L124 S125 S126 R127 R128 K136 C141 V143 G144 R145 I202
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:1nju, PDBe:1nju, PDBj:1nju
PDBsum1nju
PubMed12549906
UniProtP16753|SCAF_HCMVA Capsid scaffolding protein (Gene Name=UL80)

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