Structure of PDB 3zzb Chain A Binding Site BS01

Receptor Information

>3zzb Chain A (length=181) Species: 12072 (Coxsackievirus B3)

MGPAFEFAVAMMKRNSSTVKTEYGEFTMLGIYDRWAVLPRHAKPGPTILM
NDQEVGVLDAKELVDKDGTNLELTLLKLNRNEKFRDIRGFLAKEEVEVNE
AVLAINTSKFPNMYIPVGQVTEYGFLNLGGTPTKRMLMYNFPTRAGQCGG
VLMSTGKVLGIHVGGNGHQGFSAALLKHYFN

Ligand information

• Ligand ID: G85
• InChI: InChI=1S/C35H48N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-15,26-29H,5,16-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27+,28-,29-/m0/s1
• InChIKey: JRBUWNJDFCUWEM-CRNKYVSFSA-N
• SMILES:
  ACDLabs 12.01: O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3)COC(C)(C)C
  CACTVS 3.370
  OpenEye OEToolkits 1.7.6: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3
  CACTVS 3.370: CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](COC(C)(C)C)NC(=O)OCc3ccccc3
  OpenEye OEToolkits 1.7.6: CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(COC(C)(C)C)NC(=O)OCc3ccccc3
• Formula: C35 H48 N4 O8
• Name: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
• ZINC: ZINC000098208926
• PDB chain: 3zzb Chain A Residue 1181

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3zzb Peptidic Alpha, Beta-Unsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): E24 H40 E71 L127 G128 T142 R143 A144 G145 C147 H161 V162 G163 G164 N165 F170
• Binding residue (residue number reindexed from 1): E25 H41 E72 L128 G129 T143 R144 A145 G146 C148 H162 V163 G164 G165 N166 F171
• Annotation score: 1

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

External links

• PDB: RCSB:3zzb, PDBe:3zzb, PDBj:3zzb
• PDBsum: 3zzb
• UniProt: Q5UEA2