Structure of PDB 3zz6 Chain A Binding Site BS01

Receptor Information
>3zz6 Chain A (length=181) Species: 12072 (Coxsackievirus B3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPAFEFAVAMMKRNSSTVKTEYGEFTMLGIYDRWAVLPRHAKPGPTILM
NDQEVGVLDAKELVDKDGTNLELTLLKLNRNEKFRDIRGFLAKEEVEVNE
AVLAINTSKFPNMYIPVGQVTEYGFLNLGGTPTKRMLMYNFPTRAGQCGG
VLMSTGKVLGIHVGGNGHQGFSAALLKHYFN
Ligand information
Ligand IDG75
InChIInChI=1S/C28H35N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-12,22-24H,2,13-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23+,24-/m0/s1
InChIKeyPIZHLOUXQJUQHF-VXNXHJTFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3
FormulaC28 H35 N3 O6
NameETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
ChEMBL
DrugBank
ZINCZINC000098208922
PDB chain3zz6 Chain A Residue 1181 [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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PDB3zz6 Peptidic Ab-Nonsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations
Resolution2.05 Å
Binding residue
(original residue number in PDB)		E24 F25 H40 E71 N126 L127 G128 T142 R143 A144 G145 C147 H161 V162 G163 G164 N165
Binding residue
(residue number reindexed from 1)		E25 F26 H41 E72 N127 L128 G129 T143 R144 A145 G146 C148 H162 V163 G164 G165 N166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H40 E71 G145 C147
Catalytic site (residue number reindexed from 1) H41 E72 G146 C148
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3zz6, PDBe:3zz6, PDBj:3zz6
PDBsum3zz6
PubMed
UniProtQ5UEA2

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