3BQM

LFA-1 I domain bound to inhibitors

Summary for 3BQM

• Entry DOI: 10.2210/pdb3bqm/pdb
• Related: 3BQN
• Descriptor: Integrin alpha-L, 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline (3 entities in total)
• Functional Keywords: lfa-1 i domain, leukocyte function associated antigen-1, alternative splicing, calcium, cell adhesion, glycoprotein, integrin, magnesium, membrane, polymorphism, receptor, transmembrane
• Biological source: Homo sapiens (Human)
• Cellular location: Membrane; Single-pass type I membrane protein: P20701
• Total number of polymer chains: 2
• Total formula weight: 42594.59

Authors

Silvian, L.F. (deposition date: 2007-12-20, release date: 2008-08-19, Last modification date: 2024-02-21)

Primary citation

Guckian, K.M.,Lin, E.Y.,Silvian, L.,Friedman, J.E.,Chin, D.,Scott, D.M.
Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18:5249-5251, 2008

PubMed Abstract: A series of meta-substituted anilines were designed and synthesized to inhibit the interaction of LFA-1 with ICAM for the treatment of autoimmune disease. Design of these molecules was performed by utilizing a co-crystal structure for structure-based drug design. The resulting molecules were found to be potent and to possess favorable pharmaceutical properties.

PubMed: 18778938
DOI: 10.1016/j.bmcl.2008.08.061

Experimental method

X-RAY DIFFRACTION (1.95 Å)