› 2q5k

X-ray diffraction
1.95Å resolution

Crystal structure of lopinavir bound to wild type HIV-1 protease

Released:
DOI: 10.2210/pdb2q5k/pdb
PDB entry 2q5k coloured by chain, front view.
PDB entry 2q5k coloured by chain, side view.
PDB entry 2q5k coloured by chain, top view.
Source organism: Human immunodeficiency virus 1
Primary publication:
Design and synthesis of HIV-1 protease inhibitors incorporating oxazolidinones as P2/P2' ligands in pseudosymmetric dipeptide isosteres.
Reddy GS, Ali A, Nalam MN, Anjum SG, Cao H, Nathans RS, Schiffer CA, Rana TM
J Med Chem 50 4316-28 (2007)
PMID: 17696512

Function and Biology Details

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-128756 (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: 10.82 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Escherichia coli
UniProt:
  • Canonical: O38710 (Residues: 1-99; Coverage: 100%)
Gene name: pol
Sequence domains: Retroviral aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

2 bound ligands:
Ligand PO4 4 x PO4
Ligand AB1 1 x AB1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P212121
Unit cell:
a: 51.343Å b: 58.043Å c: 61.133Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.192 0.236
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Tetrahydrofuran, tetrahydropyran, triazoles and related heterocyclic derivatives as HIV protease inhibitors.
Ghosh et al. (2011)
1 more

12 mentions without citation

Approved Antiviral Drugs over the Past 50 Years.
De Clercq et al. (2016)
11 more