X-ray structure of lfa-1 I domain in complex with bms-68852 collected at 273 K

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).

Ligands and binding sites

• BJZ · 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid · ligand · 2 copies · chains A, C
• MG · Magnesium ion · metal · 2 copies · chains A, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–C · 382 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

• 7KC5 · X-ray structure of Lfa-1 I domain in complex with BMS-68852 collected at 273 K · the same entry in another collection · chain A against A, TM-score 1.00
• P20701 · AlphaFold monomer V2.0 prediction for integrin alpha-L (P20701) · a predicted model of the same protein · chain A against A, TM-score 0.97

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P20701
• Elsewhere: RCSB PDB 7KC5 · PDBe 7KC5 · UniProt P20701