Structure of PDB 7gpu Chain A Binding Site BS01

Receptor Information

>7gpu Chain A (length=181) Species: 42789 (enterovirus D68)

MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYI
NDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYND
AVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGG
VVTTTGKVIGIHVGGNGAQGFAAMLLHSYFT

Ligand information

• Ligand ID: TZR
• InChI: InChI=1S/C13H17NO2/c1-10(16)14-7-12(9-15)13(8-14)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+/m1/s1
• InChIKey: AHYYDCAAWMKXAQ-OLZOCXBDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=O)N1C[C@@H]([C@@H](C1)c2ccccc2)CO
  OpenEye OEToolkits 2.0.7: CC(=O)N1CC(C(C1)c2ccccc2)CO
  CACTVS 3.385: CC(=O)N1C[C@H](CO)[C@@H](C1)c2ccccc2
  CACTVS 3.385: CC(=O)N1C[CH](CO)[CH](C1)c2ccccc2
  ACDLabs 12.01: OCC1CN(CC1c1ccccc1)C(=O)C
• Formula: C13 H17 N O2
• Name: 1-[(3R,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]ethan-1-one
• PDB chain: 7gpu Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gpu PanDDA analysis group deposition
• Resolution: 1.42 Å
• Binding residue (original residue number in PDB): E53 T54 R55 D78
• Binding residue (residue number reindexed from 1): E54 T55 R56 D79
• Annotation score: 1

Enzymatic activity

• 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:7gpu, PDBe:7gpu, PDBj:7gpu
• PDBsum: 7gpu
• UniProt: Q68T42|POLG_HED68 Genome polyprotein