› 2o7n

X-ray diffraction
1.75Å resolution

CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile

Released:
DOI: 10.2210/pdb2o7n/pdb
PDB entry 2o7n coloured by chain, front view.
PDB entry 2o7n coloured by chain, side view.
PDB entry 2o7n coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Design of LFA-1 antagonists based on a 2,3-dihydro-1H-pyrrolizin-5(7aH)-one scaffold.
Dodd DS, Sheriff S, Chang CJ, Stetsko DK, Phillips LM, Zhang Y, Launay M, Potin D, Vaccaro W, Poss MA, McKinnon M, Barrish JC, Suchard SJ, Murali Dhar TG
Bioorg Med Chem Lett 17 1908-11 (2007)
PMID: 17291752

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 Chain: A
Molecule details ›
Chain: A
Length: 183 amino acids
Theoretical weight: 20.94 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P20701 (Residues: 154-332; 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 2O7 1 x 2O7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 32-ID
Spacegroup: C2221
Unit cell:
a: 67.6Å b: 88.4Å c: 71.1Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 0.215 0.234
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 citations in other articles

Structure-activity relationship (SAR) of the α-amino acid residue of potent tetrahydroisoquinoline (THIQ)-derived LFA-1/ICAM-1 antagonists.
Zhong et al. (2011)

3 mentions without citation

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