› 1mui

X-ray diffraction
2.8Å resolution

Crystal structure of HIV-1 protease complexed with Lopinavir.

Released:
DOI: 10.2210/pdb1mui/pdb
PDB entry 1mui coloured by chain, front view.
PDB entry 1mui coloured by chain, side view.
PDB entry 1mui coloured by chain, top view.
Source organism: Human immunodeficiency virus 1
Primary publication:
X-ray crystallographic structure of ABT-378 (lopinavir) bound to HIV-1 protease.
Stoll V, Qin W, Stewart KD, Jakob C, Park C, Walter K, Simmer RL, Helfrich R, Bussiere D, Kao J, Kempf D, Sham HL, Norbeck DW
Bioorg Med Chem 10 2803-6 (2002)
PMID: 12057670

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 domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-187445 (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: 10.8 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Escherichia coli
UniProt:
  • Canonical: Q903J0 (Residues: 1-99; Coverage: 100%)
Sequence domains: Retroviral aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

1 bound ligand:
Ligand AB1 1 x AB1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P61
Unit cell:
a: 63.264Å b: 63.264Å c: 83.621Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.309 0.261 0.329
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Receptor-ligand molecular docking.
Guedes et al. (2014)
6 more

30 mentions without citation

Binding of small-molecule ligands to proteins: "what you see" is not always "what you get".
Mobley et al. (2009)
29 more