Candida molecular modeling

Uppenberg, J., 0hmer, N., Norin, M., Hult, K., Patkar, S., Waagen, V., etal. (1995) Crystallographic and molecular modeling studies of hpase B from Candida antarctica reveal a stereospecificity pocket for secondary alcohols. Biochemistry, 34, 16838-16851. 

Studies of the ability of the lipase B from Candida antarctica (CAL-B) to catalyse the enantioselective aminolysis of esters by cis- and firms-2-phenylcycloalkanamines (54 n = 1, 3, 4) have been followed up by molecular modelling approaches in order to probe the lipase-catalysed aminolysis mechanism. CAL-B possesses a typical serine-dependent triad, so it was possible, with access to an X-ray crystal structure of CAL-B, to model a series of phosphonamidates (55 n = 1, 3, 4) as analogues of the tetrahedral intermediate (TI) resulting from attack of the amine on the carbonyl of the acyl-enzyme. The results suggested as the most plausible intermediate for the CAL-B-catalysed aminolysis a zwitterionic TI resulting from the direct His-assisted attack of the amine on to a C=0 group of the acyl-enzyme.80... 

S., Artico, M., Costi, R., Di Santo, R., Ragno, R. Molecular modeling of azole antifungal agents active against Candida albicans. 1. A comparative molecular field analysis study. J. Med. Chem. 1996, 39, 1227-1235. 

Zhou, Y, Oostenbrink, C., van Maanen, E.M.T., Hagen, W.R., de Leeuw, S.W., Jongejan, J.A. Molecular modeling of the enantioselectivity of Candida antartica lipase b— free energy calculation, J. Comp. Chem, in press. 

Crystallographic and molecular modelling smdies of lipase B from Candida antarctica reveal a stereospecffidty pocket for secondary alcohols. Biochemistry, 34,16838 51. 

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