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Article

Computational redesign of human butyrylcholinesterase for anticocaine medication.

Proceedings of the National Academy of Sciences of the United States of America - 15 Nov 2005

Pan Yongmei, Gao Daquan, Yang Wenchao, Cho Hoon, Yang Guangfu, Tai Hsin-Hsiung, Zhan Chang-Guo

Abstract excerpt

Molecular dynamics was used to simulate the transition state for the first chemical reaction step (TS1) of cocaine hydrolysis catalyzed by human butyrylcholinesterase (BChE) and its mutants. The simulated results demonstrate that the overall hydrogen bonding between the carbonyl oxygen of (-)-cocaine benzoyl ester and the oxyanion hole of BChE in the TS1 structure for (-)-cocaine hydrolysis catalyzed by...

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Identifiers

PMID: 16275916
DOI: 10.1073/pnas.0507332102
PMCID: PMC1283827

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