Serine peptidase catalytic machinery: Cooperative one-step mechanism

Dive, Georges; Dehareng, Dominique

doi:10.1002/(SICI)1097-461X(1999)73:2<161::AID-QUA10>3.0.CO;2-E

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Serine peptidase catalytic machinery: Cooperative one-step mechanism

Dive, Georges; Dehareng, Dominique

1999 • In International Journal of Quantum Chemistry, 73 (2), p. 161-174

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10.1002/(SICI)1097-461X(1999)73:2<161::AID-QUA10>3.0.CO;2-E

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Keywords :

acylation mechanism; ab initio study; beta-lactamases

Abstract :

[en] The acylation reaction of beta-lactamases by beta-lactam compounds is modeled as a one-step process. Twenty seven transition-state models are investigated at the restricted Hartree-Fock (RHF) level within the minimal MINI-1' basis set. These transition states differ by the nature of both the substrate and the amino acids constituting the reactive nucleophile. The intrinsic reactivity of the class-A and class-C beta-lactamases are under concern. Eight transition-state models were docked in a class-A beta-lactamase, TEM1, as optimized with the benzylpenicillin at the molecular mechanics level. In the proposed one-step acylation process, only two amino acids are directly involved, the usual nucleophilic serine, S70 in TEM1, and a close serine or tyrosine, S130 in TEM1, Y150 in P99. The lysine close to these two residues, K73 in TEM1, plays only an indirect role in the process. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 161-174, 1999.

Disciplines :

Mathematics

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

Language :

English

Title :

Serine peptidase catalytic machinery: Cooperative one-step mechanism

Publication date :

1999

Journal title :

International Journal of Quantum Chemistry

ISSN :

0020-7608

eISSN :

1097-461X

Publisher :

John Wiley & Sons, Inc, Hoboken, United States - New Jersey

Volume :

Issue :

Pages :

161-174

Peer reviewed :

Peer Reviewed verified by ORBi

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique

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