Structure of PDB 7gpq Chain A Binding Site BS01

Receptor Information

>7gpq Chain A (length=182) Species: 42789 (enterovirus D68)

MGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYI
NDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYND
AVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGG
VVTTTGKVIGIHVGGNGAQGFAAMLLHSYFTD

Ligand information

• Ligand ID: YEK
• InChI: InChI=1S/C8H15NO4S/c1-8(7(10)13-2)5-4-6-9(8)14(3,11)12/h4-6H2,1-3H3/t8-/m1/s1
• InChIKey: APDJGJFQSBOQHM-MRVPVSSYSA-N
• SMILES:
  CACTVS 3.385: COC(=O)[C@@]1(C)CCCN1[S](C)(=O)=O
  OpenEye OEToolkits 2.0.7: CC1(CCCN1S(=O)(=O)C)C(=O)OC
  OpenEye OEToolkits 2.0.7: C[C@@]1(CCCN1S(=O)(=O)C)C(=O)OC
  CACTVS 3.385: COC(=O)[C]1(C)CCCN1[S](C)(=O)=O
  ACDLabs 12.01: O=S(C)(=O)N1CCCC1(C)C(=O)OC
• Formula: C8 H15 N O4 S
• Name: methyl 1-(methanesulfonyl)-2-methyl-D-prolinate
• PDB chain: 7gpq Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gpq PanDDA analysis group deposition
• Resolution: 1.37 Å
• Binding residue (original residue number in PDB): Y31 D58 I74
• Binding residue (residue number reindexed from 1): Y32 D59 I75
• 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:7gpq, PDBe:7gpq, PDBj:7gpq
• PDBsum: 7gpq
• UniProt: Q68T42|POLG_HED68 Genome polyprotein