Structure of PDB 2xya Chain A Binding Site BS01

Receptor Information

>2xya Chain A (length=182) Species: 169066 (Human rhinovirus sp.)

GSGPEEEFGMSLIKHNSCVITTENGKFTGLGVYDRFVVVPTHADPGKEIQ
VDGITTKVIDSYDLYNKNGIKLEITVLKLDRNEKFRDIRRYIPNNEDDYP
NCNLALLANQPEPTIINVGDVVSYGNILLSGNQTARMLKYSYPTKSGYCG
GVLYKIGQVLGIHVGGNGRDGFSAMLLRSYFT

Ligand information

• Ligand ID: 7L4
• InChI: InChI=1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)
• InChIKey: JGABMVVOXLQCKZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.352: Oc1cc(nc2ccccc12)c3ccccc3
  OpenEye OEToolkits 1.6.1: c1ccc(cc1)c2cc(c3ccccc3n2)O
• Formula: C15 H11 N O
• Name: 2-PHENYLQUINOLIN-4-OL
• ChEMBL: CHEMBL277148
• ZINC: ZINC000008578607
• PDB chain: 2xya Chain A Residue 1181

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2xya Non-Covalent Inhibitors of Rhinovirus 3C Protease.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): T142 K143 S144 C147 H161 G163 G164 N165 G166
• Binding residue (residue number reindexed from 1): T144 K145 S146 C149 H163 G165 G166 N167 G168
• Annotation score: 1
• Binding affinity: MOAD: Kd=200uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H40 E71 G145 C147
• Catalytic site (residue number reindexed from 1): H42 E73 G147 C149
• 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:2xya, PDBe:2xya, PDBj:2xya
• PDBsum: 2xya
• PubMed: 21183345
• UniProt: P04936|POLG_HRV2 Genome polyprotein