› 2hwf

X-ray diffraction
3.8Å resolution

A COMPARISON OF THE ANTI-RHINOVIRAL DRUG BINDING POCKET IN HRV14 AND HRV1A

Released:
DOI: 10.2210/pdb2hwf/pdb
PDB entry 2hwf coloured by chain, front view.
PDB entry 2hwf coloured by chain, side view.
PDB entry 2hwf coloured by chain, top view.
Source organism: Human rhinovirus 1A
Primary publication:
A comparison of the anti-rhinoviral drug binding pocket in HRV14 and HRV1A.
Kim KH, Willingmann P, Gong ZX, Kremer MJ, Chapman MS, Minor I, Oliveira MA, Rossmann MG, Andries K, Diana GD
J Mol Biol 230 206-27 (1993)
PMID: 8383771

Function and Biology Details

Reactions catalysed: 
Nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1)
Selective cleavage of Gln-|-Gly bond in the poliovirus polyprotein. In other picornavirus reactions Glu may be substituted for Gln, and Ser or Thr for Gly.
Selective cleavage of Tyr-|-Gly bond in picornavirus polyprotein.
NTP + H(2)O = NDP + phosphate
Biochemical function:
Biological process:
  • not assigned
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
hetero 240-mer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149860 (preferred)
Entry contents:
4 distinct polypeptide molecules
Macromolecules (4 distinct):
Capsid protein VP1 Chain: 1
Molecule details ›
Chain: 1
Length: 287 amino acids
Theoretical weight: 32.61 KDa
Source organism: Human rhinovirus 1A
Expression system: Homo sapiens
UniProt:
  • Canonical: P23008 (Residues: 571-857; Coverage: 13%)
Sequence domains: picornavirus capsid protein
Structure domains: Jelly Rolls
Capsid protein VP2 Chain: 2
Molecule details ›
Chain: 2
Length: 263 amino acids
Theoretical weight: 29.11 KDa
Source organism: Human rhinovirus 1A
Expression system: Homo sapiens
UniProt:
  • Canonical: P23008 (Residues: 70-332; Coverage: 12%)
Sequence domains: picornavirus capsid protein
Structure domains: Jelly Rolls
Capsid protein VP3 Chain: 3
Molecule details ›
Chain: 3
Length: 238 amino acids
Theoretical weight: 26.18 KDa
Source organism: Human rhinovirus 1A
Expression system: Homo sapiens
UniProt:
  • Canonical: P23008 (Residues: 333-570; Coverage: 11%)
Sequence domains: picornavirus capsid protein
Structure domains: Jelly Rolls
Capsid protein VP4 Chain: 4
Molecule details ›
Chain: 4
Length: 44 amino acids
Theoretical weight: 4.58 KDa
Source organism: Human rhinovirus 1A
Expression system: Homo sapiens
UniProt:
  • Canonical: P23008 (Residues: 2-45; Coverage: 2%)
Sequence domains: Picornavirus coat protein (VP4)

Ligands and Environments

1 bound ligand:
Ligand JEN 1 x JEN
No modified residues

Experiments and Validation Details

Entry percentile scores
Spacegroup: P6322
Unit cell:
a: 341.3Å b: 341.3Å c: 465.9Å
α: 90° β: 90° γ: 120°
Expression system: Homo sapiens

Quick links

Citations

10 review citations

Prediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programs.
Böhm HJ. (1998)
9 more

1 mention without citation

In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens.
Rollinger et al. (2009)