3BQN

LFA-1 I domain bound to inhibitors

Summary for 3BQN

• Entry DOI: 10.2210/pdb3bqn/pdb
• Related: 3BQM
• Descriptor: Integrin alpha-L, 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine (3 entities in total)
• Functional Keywords: integrin i-domain, leukocyte function associated antigen-1, cell adhesion, glycoprotein, magnesium, membrane, 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: 42778.78

Authors

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

Primary citation

Lin, E.Y.,Guckian, K.M.,Silvian, L.,Chin, D.,Boriack-Sjodin, P.A.,van Vlijmen, H.,Friedman, J.E.,Scott, D.M.
Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Bioorg.Med.Chem.Lett., 18:5245-5248, 2008

PubMed Abstract: LFA-1 ICAM inhibitors based on ortho- and meta-phenol templates were designed and synthesized by Mitsunobu chemistry. The selection of targets was guided by X-ray co-crystal data, and led to compounds which showed an up to 30-fold increase in potency over reference compound 1 in the LFA-1/ICAM1-Ig assay. The most active compound exploited a new hydrogen bond to the I-domain and exhibited subnanomolar potency.

PubMed: 18783948
DOI: 10.1016/j.bmcl.2008.08.062

Experimental method

X-RAY DIFFRACTION (1.8 Å)