› 4a4q

X-ray diffraction
1.8Å resolution

Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors

Released:
DOI: 10.2210/pdb4a4q/pdb
PDB entry 4a4q coloured by chain, front view.
PDB entry 4a4q coloured by chain, side view.
PDB entry 4a4q coloured by chain, top view.
Source organism: Human immunodeficiency virus
Primary publication:
Synthesis, X-ray analysis, and biological evaluation of a new class of stereopure lactam-based HIV-1 protease inhibitors.
Wu X, Ohrngren P, Joshi AA, Trejos A, Persson M, Arvela RK, Wallberg H, Vrang L, Rosenquist A, Samuelsson BB, Unge J, Larhed M
J Med Chem 55 2724-36 (2012)
PMID: 22376008

Function and Biology Details

Reaction catalysed: 
Specific for a P1 residue that is hydrophobic, and P1' variable, but often Pro.
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-185839 (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: 10.78 KDa
Source organism: Human immunodeficiency virus
Expression system: Escherichia coli
UniProt:
  • Canonical: Q8Q3H0 (Residues: 1-99; Coverage: 100%)
Gene name: pol
Sequence domains: Retroviral aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

1 bound ligand:
Ligand UX9 1 x UX9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-2
Spacegroup: P21212
Unit cell:
a: 58.374Å b: 86.005Å c: 46.536Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.201 0.233
Expression system: Escherichia coli

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Citations

3 review citations

Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS.
Ghosh et al. (2016)
2 more