DETAILED STUDY OF A MOLECULE IN A MOLECULE - N-ACETYL-L-TRYPTOPHANAMIDE IN AN ACTIVE-SITE MODEL OF ALPHA-CHYMOTRYPSIN

Authors
DIVE G DEHARENG D GHUYSEN JM
Citation
G. Dive et al., DETAILED STUDY OF A MOLECULE IN A MOLECULE - N-ACETYL-L-TRYPTOPHANAMIDE IN AN ACTIVE-SITE MODEL OF ALPHA-CHYMOTRYPSIN, Journal of the American Chemical Society, 116(6), 1994, pp. 2548-2556
Citations number
27
Categorie Soggetti
Chemistry
Journal title
Journal of the American Chemical Society → ACNP
ISSN journal
00027863
Volume
116
Issue
6
Year of publication
1994
Pages
2548 - 2556
Database
ISI
SICI code
0002-7863(1994)116:6<2548:DSOAMI>2.0.ZU;2-S
Abstract
Six complexes between a model active site of alpha-chymotrypsin (261 a toms) and N-acetyl-L-tryptophanamide (33 atoms) were optimized at the semiempirical AM1 level. In one of these complexes, a water molecule w as included. A detailed study at the geometric and energetic levels is presented. The discussion deals with the nature of the interaction, t he effect of the environment, the ligand deformation, the backbone rel axation, the water molecule freedom, and the comparison with the molec ular mechanics results.