› 2q3i

X-ray diffraction
1.5Å resolution

Crystal structure of the D10-P3/IQN17 complex: a D-peptide inhibitor of HIV-1 entry bound to the GP41 coiled-coil pocket

Released:
DOI: 10.2210/pdb2q3i/pdb
PDB entry 2q3i coloured by chain, front view.
PDB entry 2q3i coloured by chain, side view.
PDB entry 2q3i coloured by chain, top view.
Source organism: Human immunodeficiency virus 1
Primary publication:
Inhibiting HIV-1 entry: discovery of D-peptide inhibitors that target the gp41 coiled-coil pocket.
Eckert DM, Malashkevich VN, Hong LH, Carr PA, Kim PS
Cell 99 103-15 (1999)
PMID: 10520998

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Structure domain:

Structure analysis Details

Assembly composition:
hetero hexamer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-107125 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Transmembrane protein gp41 Chain: A
Molecule details ›
Chain: A
Length: 46 amino acids
Theoretical weight: 5.47 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Not provided
UniProt:
  • Canonical: A3F986 (Residues: 542-583; Coverage: 5%)
Gene name: env
Structure domains: Single alpha-helices involved in coiled-coils or other helix-helix interfaces
D-peptide Chain: D
Molecule details ›
Chain: D
Length: 17 amino acids
Theoretical weight: 1.77 KDa
Source organism: Human immunodeficiency virus 1
Expression system: Not provided

Ligands and Environments

1 bound ligand:
Ligand CL 1 x CL
7 modified residues:
Ligand DAL 3 x DAL
Ligand DCY 2 x DCY
Ligand DLE 2 x DLE
Ligand DGN 1 x DGN
Ligand DGL 2 x DGL
Ligand DTR 2 x DTR
Ligand DPN 1 x DPN

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4A
Spacegroup: P321
Unit cell:
a: 50.702Å b: 50.702Å c: 67.858Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.231 0.231 0.258
Expression system: Not provided

Quick links

Citations

66 review citations

Mechanisms of viral membrane fusion and its inhibition.
Eckert et al. (2001)
65 more

1 mention without citation

Computer-Aided Approaches for Targeting HIVgp41.
Allen et al. (2012)