Structure of PDB 2wpo Chain A Binding Site BS01

Receptor Information
>2wpo Chain A (length=230) Species: 10359 (Human betaherpesvirus 5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEQQSQAVAPVYVGGFLARYDQSPDEAELLLPRDVVEHWLHAQLSVALPL
NINHDDTAVVGHVAAMQSVRDGLFCLGCVTSPRFLEIVRRASEKSELVSR
GPVSPLQPDKVVEFLSGSYAGLSLSSRRCDDVEQTTPFKHVALCSVGRRR
GTLAVYGRDPEWVMQRFPDLTAADRDGLRAQWQSGDPFRSDSYGLLGNSV
DAMYIRERLPKLRYDKQLVGVTERESYVKA
Ligand information
Ligand ID01E
InChIInChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1
InChIKeyDUBMDYQWHSIBPD-FBESYSLLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NCc2ccc(I)cc2
CACTVS 3.370C[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)[CH](NC(=O)CC(C)(C)C)C(C)(C)C)[CH](O)C(=O)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.0CC(C(C(=O)NCc1ccc(cc1)I)O)NC(=O)C(CC(=O)n2cccc2)NC(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C
OpenEye OEToolkits 1.7.0C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)NC(=O)[C@H](CC(=O)n2cccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
ACDLabs 12.01O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
FormulaC31 H44 I N5 O6
Name(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide;
BILC 821
ChEMBL
DrugBank
ZINCZINC000098207734
PDB chain2wpo Chain A Residue 257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wpo Conserved mode of peptidomimetic inhibition and substrate recognition of human cytomegalovirus protease.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		E31 H63 S132 L133 S134 S135 R137 K156 C161 V163 G164 R165 I231
Binding residue
(residue number reindexed from 1)		E28 H54 S123 L124 S125 S126 R128 K139 C144 V146 G147 R148 I205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H63 S132 S134 H157 R165 R166
Catalytic site (residue number reindexed from 1) H54 S123 S125 H140 R148 R149
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:2wpo, PDBe:2wpo, PDBj:2wpo
PDBsum2wpo
PubMed9731777
UniProtP16753|SCAF_HCMVA Capsid scaffolding protein (Gene Name=UL80)

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