2ICA

CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S, 9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro [4.4]non-7-yl]methyl]-3-thiophenecarboxylicacid

Summary for 2ICA

• Entry DOI: 10.2210/pdb2ica/pdb
• Descriptor: Integrin alpha-L, 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID (3 entities in total)
• Functional Keywords: inhibitor, protein-ligand complex, cell adhesion
• Biological source: Homo sapiens (human)
• Cellular location: Cell membrane ; Single-pass type I membrane protein : P20701
• Total number of polymer chains: 1
• Total formula weight: 21491.41

Authors

Sheriff, S.,Einspahr, H. (deposition date: 2006-09-12, release date: 2006-12-19, Last modification date: 2023-08-30)

• Primary citation: Potin, D.,Launay, M.,Monatlik, F.,Malabre, P.,Fabreguettes, M.,Fouquet, A.,Maillet, M.,Nicolai, E.,Dorgeret, L.,Chevallier, F.,Besse, D.,Dufort, M.,Caussade, F.,Ahmad, S.Z.,Stetsko, D.K.,Skala, S.,Davis, P.M.,Balimane, P.,Patel, K.,Yang, Z.,Marathe, P.,Postelneck, J.,Townsend, R.M.,Goldfarb, V.,Sheriff, S.,Einspahr, H.,Kish, K.,Malley, M.F.,Dimarco, J.D.,Gougoutas, J.Z.,Kadiyala, P.,Cheney, D.L.,Tejwani, R.W.,Murphy, D.K.,McIntyre, K.W.,Yang, X.,Chao, S.,Leith, L.,Xiao, Z.,Mathur, A.,Chen, B.C.,Wu, D.R.,Traeger, S.C.,McKinnon, M.,Barrish, J.C.,Robl, J.A.,Iwanowicz, E.J.,Suchard, S.J.,Dhar, T.G.; Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.; J.Med.Chem., 49:6946-6949, 2006; PubMed: 17125246; DOI: 10.1021/jm0610806

Experimental method

X-RAY DIFFRACTION (1.56 Å)