› 1xuo

X-ray diffraction
1.8Å resolution

X-ray structure of LFA-1 I-domain bound to a 1,4-diazepane-2,5-dione inhibitor at 1.8A resolution

Released:
DOI: 10.2210/pdb1xuo/pdb
PDB entry 1xuo coloured by chain, front view.
PDB entry 1xuo coloured by chain, side view.
PDB entry 1xuo coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
1,4-Diazepane-2,5-diones as novel inhibitors of LFA-1.
Wattanasin S, Kallen J, Myers S, Guo Q, Sabio M, Ehrhardt C, Albert R, Hommel U, Weckbecker G, Welzenbach K, Weitz-Schmidt G
Bioorg Med Chem Lett 15 1217-20 (2005)
PMID: 15686945

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149031 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Integrin alpha-L Chains: A, B
Molecule details ›
Chains: A, B
Length: 188 amino acids
Theoretical weight: 21.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P20701 (Residues: 152-336; 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

2 bound ligands:
Ligand MG 2 x MG
Ligand LA1 1 x LA1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM1A
Spacegroup: P212121
Unit cell:
a: 46.259Å b: 59.995Å c: 142.616Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.185 0.184 0.214
Expression system: Escherichia coli BL21

Quick links

Citations

4 review citations

Integrins as therapeutic targets: lessons and opportunities.
Cox et al. (2010)
3 more

5 mentions without citation

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