› 2pk5

X-ray diffraction
1.9Å resolution

Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075

Released:
DOI: 10.2210/pdb2pk5/pdb
PDB entry 2pk5 coloured by chain, front view.
PDB entry 2pk5 coloured by chain, side view.
PDB entry 2pk5 coloured by chain, top view.
Source organism: Human immunodeficiency virus 1
Primary publication:
Compensating enthalpic and entropic changes hinder binding affinity optimization.
Lafont V, Armstrong AA, Ohtaka H, Kiso Y, Mario Amzel L, Freire E
Chem Biol Drug Des 69 413-22 (2007)
PMID: 17581235

Function and Biology Details

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-191570 (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 BL21(DE3)
UniProt:
  • Canonical: Q9J2P7 (Residues: 1-99; Coverage: 100%)
Gene name: pol
Sequence domains: Retroviral aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

2 bound ligands:
Ligand 075 1 x 075
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P21212
Unit cell:
a: 58.842Å b: 85.991Å c: 46.21Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.164 0.16 0.2
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

15 review citations

Insights into Protein-Ligand Interactions: Mechanisms, Models, and Methods.
Du et al. (2016)
14 more

2 mentions without citation

Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
Liu et al. (2016)
1 more