ANALOGOUS CONFORMATIONS OF BOTH BINDING AND EFFECTOR REGIONS IN CYCLOSPORINE-A, FK506 AND RAPAMYCIN

Authors
DENESYUK AI DENESSIOUK KA ZAVYALOV VP LUNDELL J KORPELA T
Citation
Ai. Denesyuk et al., ANALOGOUS CONFORMATIONS OF BOTH BINDING AND EFFECTOR REGIONS IN CYCLOSPORINE-A, FK506 AND RAPAMYCIN, Computers & chemistry, 22(4), 1998, pp. 339-344
Citations number
35
Categorie Soggetti
Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
22
Issue
4
Year of publication
1998
Pages
339 - 344
Database
ISI
SICI code
0097-8485(1998)22:4<339:ACOBBA>2.0.ZU;2-#
Abstract
Three immunosuppressant drugs, cyclosporin A, FK506 and rapamycin were compared in their three-dimensional structures by computer modelling. The pairwise comparisons of cyclosporin A, FK506 and rapamycin show t wo structurally common fragments. One fragment is Mle9-Bmt1 region in cyclosporin A, C22-O5 region in FK506 and C29-05 region in rapamycin. Another fragment is Mle4-Mle6 region in cyclosporin A and C14-C21 regi ons in FK506 and rapamycin. The correspondence of the structurally ana logous regions with the regions which are involved in the interactions with peptidyl-prolyl cis/trans isomerases and calcineurin or FKBP-rap amycin-associated protein is discussed. (C) 1998 Elsevier Science Ltd. All rights reserved.