› 3bqm

X-ray diffraction
1.95Å resolution

LFA-1 I domain bound to inhibitors

Released:
DOI: 10.2210/pdb3bqm/pdb
PDB entry 3bqm coloured by chain, front view.
PDB entry 3bqm coloured by chain, side view.
PDB entry 3bqm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors.
Guckian KM, Lin EY, Silvian L, Friedman JE, Chin D, Scott DM
Bioorg Med Chem Lett 18 5249-51 (2008)
PMID: 18778938

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-149031 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Integrin alpha-L Chains: B, C
Molecule details ›
Chains: B, C
Length: 182 amino acids
Theoretical weight: 20.82 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P20701 (Residues: 153-334; Coverage: 16%)
Gene names: CD11A, ITGAL
Sequence domains: von Willebrand factor type A domain
Structure domains: von Willebrand factor, type A domain

Ligands and Environments

1 bound ligand:
Ligand BQM 2 x BQM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P21212
Unit cell:
a: 73.535Å b: 70.505Å c: 72.558Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.236 0.233 0.284
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 citation in other articles

Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules.
Bakan et al. (2012)
5 more

4 mentions without citation

HADDOCK(2P2I): a biophysical model for predicting the binding affinity of protein-protein interaction inhibitors.
Kastritis et al. (2014)
3 more