› 3s45

X-ray diffraction
1.51Å resolution

wild-type HIV-2 protease with antiviral drug amprenavir

Released:
DOI: 10.2210/pdb3s45/pdb
PDB entry 3s45 coloured by chain, front view.
PDB entry 3s45 coloured by chain, side view.
PDB entry 3s45 coloured by chain, top view.
Source organism: Human immunodeficiency virus 2
Primary publication:
Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Tie Y, Wang YF, Boross PI, Chiu TY, Ghosh AK, Tozser J, Louis JM, Harrison RW, Weber IT
Protein Sci 21 339-50 (2012)
PMID: 22238126

Function and Biology Details

Reaction catalysed: 
Endopeptidase for which the P1 residue is preferably hydrophobic.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-194347 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidase A2 domain-containing protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 99 amino acids
Theoretical weight: 10.73 KDa
Source organism: Human immunodeficiency virus 2
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9W9R3 (Residues: 1-99; Coverage: 100%)
Gene name: pol
Sequence domains: Retroviral aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

5 bound ligands:
Ligand NA 1 x NA
Ligand CL 8 x CL
Ligand IMD 6 x IMD
Ligand ZN 7 x ZN
Ligand 478 1 x 478
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: C2
Unit cell:
a: 105.998Å b: 30.986Å c: 56.161Å
α: 90° β: 91.66° γ: 90°
R-values:
R R work R free
0.186 0.183 0.246
Expression system: Escherichia coli

Quick links

Citations

6 review citations

HIV protease inhibitors: a review of molecular selectivity and toxicity.
Lv et al. (2015)
5 more

7 mentions without citation

Revealing origin of decrease in potency of darunavir and amprenavir against HIV-2 relative to HIV-1 protease by molecular dynamics simulations.
Chen et al. (2014)
6 more