Detailed Study of a Molecule in a Molecule N-Acetyl-L-Tryptophanamide in a Active-Site Model of Alpha-Chymotrypsin

Dive, Georges; Dehareng, Dominique; Ghuysen, Jean-Marie

doi:10.1021/ja00085a039

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Detailed Study of a Molecule in a Molecule N-Acetyl-L-Tryptophanamide in a Active-Site Model of Alpha-Chymotrypsin

Dive, Georges; Dehareng, Dominique; Ghuysen, Jean-Marie

1994 • In Journal of the American Chemical Society, 116 (6), p. 2548-2556

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https://hdl.handle.net/2268/3980

DOI
10.1021/ja00085a039

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Keywords :

Enzyme-ligand complex; alpha-chymotrypsine; ab initio calculations

Abstract :

[en] Six complexes between a model active site of alpha-chymotrypsin (261 atoms) and N-acetyl-L-tryptophanamide (33 atoms) were optimized at the semiempirical AM1 level. In one of these complexes, a water molecule was included. A detailed study at the geometric and energetic levels is presented. The discussion deals with the nature of the interaction, the effect of the environment, the ligand deformation, the backbone relaxation, the water molecule freedom, and the comparison with the molecular mechanics results.

Research Center/Unit :

CIP - Centre d'Ingénierie des Protéines - ULiège

Disciplines :

Chemistry

Author, co-author :

Dive, Georges ; Université de Liège - ULiège > Centre d'ingénierie des protéines

Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines

Ghuysen, Jean-Marie

Language :

English

Title :

Detailed Study of a Molecule in a Molecule N-Acetyl-L-Tryptophanamide in a Active-Site Model of Alpha-Chymotrypsin

Publication date :

1994

Journal title :

Journal of the American Chemical Society

ISSN :

0002-7863

eISSN :

1520-5126

Publisher :

American Chemical Society (ACS), Washington, United States - District of Columbia

Volume :

116

Issue :

Pages :

2548-2556

Peer reviewed :

Peer Reviewed verified by ORBi

Funders :

BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
F.R.S.-FNRS - Fonds de la Recherche Scientifique
FRSM - Fonds de la Recherche Scientifique Médicale
DGTRE - Région wallonne. Direction générale des Technologies, de la Recherche et de l'Énergie

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