Comparative model building of human butyrylcholinesterase

A model of the human butyrylcholinesterase was constructed on the basis of the structure of acetylcholinesterase from Torpedo californica, using compa rative modelling. The program MODELLER was also used to develop a model of the protein. The active site, consisting of the catalytic triad, a choline binding locus, an oxyanion hole and an acyl binding pocket were investigate d by superimposing different substrates and inhibitors in the active site. The structures were relaxed using molecular mechanics calculations. Van der Waals volumes of different substrates and inhibitors at the active site we re also investigated. The interaction between ligands and various residues is discussed. (C) 1999 Elsevier Science B.V. All rights reserved.