Structure of PDB 7gpo Chain B Binding Site BS01

Receptor Information

>7gpo Chain B (length=180) Species: 42789 (enterovirus D68)

GPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYIN
DVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDA
VLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGV
VTTTGKVIGIHVGGNGAQGFAAMLLHSYFT

Ligand information

• Ligand ID: U3R
• InChI: InChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
• InChIKey: UJHLINFGICYWPQ-NEPJUHHUSA-N
• SMILES:
  ACDLabs 12.01: OC(=O)C1CN(CC1c1ccccc1)C(=O)C
  OpenEye OEToolkits 2.0.7: CC(=O)N1CC(C(C1)C(=O)O)c2ccccc2
  CACTVS 3.385: CC(=O)N1C[C@@H]([C@H](C1)c2ccccc2)C(O)=O
  CACTVS 3.385: CC(=O)N1C[CH]([CH](C1)c2ccccc2)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(=O)N1C[C@@H]([C@H](C1)C(=O)O)c2ccccc2
• Formula: C13 H15 N O3
• Name: (3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
• PDB chain: 7gpo Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gpo PanDDA analysis group deposition
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): R19 T20 E21 I46 Y48
• Binding residue (residue number reindexed from 1): R19 T20 E21 I46 Y48
• 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:7gpo, PDBe:7gpo, PDBj:7gpo
• PDBsum: 7gpo
• UniProt: Q68T42|POLG_HED68 Genome polyprotein