Structure of PDB 5nfs Chain A Binding Site BS01

Receptor Information

>5nfs Chain A (length=180) Species: 12072 (Coxsackievirus B3)

GPAFEFAVAMMKRNSSTVKTEYGEFTMLGIYDRWAVLPRHAKPGPTILMN
DQEVGVLDAKELVDKDGTNLELTLLKLNRNEKFRDIRGFLAKEEVEVNEA
VLAINTSKFPNMYIPVGQVTEYGFLNLGGTPTKRMLMYNFPTRAGQCGGV
LMSTGKVLGIHVGGNGHQGFSAALLKHYFN

Ligand information

• Ligand ID: D03
• InChI: InChI=1S/C33H36N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28,30,39H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-,30-/m0/s1
• InChIKey: ZTFAWEJBUOCZIL-NHTHZNHESA-N
• SMILES:
  CACTVS 3.385: O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C(C(=O)NCc3ccccc3)O)NC(=O)C=Cc4ccccc4
  OpenEye OEToolkits 2.0.6: c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](C(=O)NCc3ccccc3)O)NC(=O)/C=C/c4ccccc4
  CACTVS 3.385: O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4
• Formula: C33 H36 N4 O5
• Name: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
• PDB chain: 5nfs Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5nfs Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): H40 E71 L127 T142 A144 G145 C147 H161 V162 G163 G164
• Binding residue (residue number reindexed from 1): H40 E71 L127 T142 A144 G145 C147 H161 V162 G163 G164
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H40 E71 G145 C147
• Catalytic site (residue number reindexed from 1): H40 E71 G145 C147
• 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:5nfs, PDBe:5nfs, PDBj:5nfs
• PDBsum: 5nfs
• UniProt: Q5UEA2