› 3bqn

X-ray diffraction
1.8Å resolution

LFA-1 I domain bound to inhibitors

Released:
DOI: 10.2210/pdb3bqn/pdb
PDB entry 3bqn coloured by chain, front view.
PDB entry 3bqn coloured by chain, side view.
PDB entry 3bqn coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors.
Lin EY, Guckian KM, Silvian L, Chin D, Boriack-Sjodin PA, van Vlijmen H, Friedman JE, Scott DM
Bioorg Med Chem Lett 18 5245-8 (2008)
PMID: 18783948

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
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 BQN 2 x BQN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU300
Spacegroup: P21212
Unit cell:
a: 73.425Å b: 70.119Å c: 72.457Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.205 0.202 0.252
Expression system: Escherichia coli

Quick links

Citations

1 mention without citation

Structure and dynamics of the integrin LFA-1 I-domain in the inactive state underlie its inside-out/outside-in signaling and allosteric mechanisms.
Kukic et al. (2015)