› 2p3a

X-ray diffraction
1.75Å resolution

Crystal Structure of the multi-drug resistant mutant subtype B HIV protease complexed with TL-3 inhibitor

Released:
DOI: 10.2210/pdb2p3a/pdb
PDB entry 2p3a coloured by chain, front view.
PDB entry 2p3a coloured by chain, side view.
PDB entry 2p3a coloured by chain, top view.
Source organism: Human immunodeficiency virus 1
Primary publication:
Structural characterization of B and non-B subtypes of HIV-protease: insights into the natural susceptibility to drug resistance development.
Sanches M, Krauchenco S, Martins NH, Gustchina A, Wlodawer A, Polikarpov I
J Mol Biol 369 1029-40 (2007)
PMID: 17467738

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-179418 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pol protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 99 amino acids
Theoretical weight: 10.85 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q6BB74 (Residues: 1-99; Coverage: 31%)
Gene name: pol
Sequence domains: Retroviral aspartyl protease
Structure domains: Acid Proteases

Ligands and Environments

1 bound ligand:
Ligand 3TL 1 x 3TL
1 modified residue:
Ligand CME 2 x CME

Experiments and Validation Details

Entry percentile scores
X-ray source: LNLS BEAMLINE D03B-MX1
Spacegroup: P61
Unit cell:
a: 60.931Å b: 60.931Å c: 82.463Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.185 0.183 0.232
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

HIV-1 drug resistance mutations: an updated framework for the second decade of HAART.
Shafer et al. (2008)
1 more

4 mentions without citation

Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets.
Chen et al. (2009)
3 more