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Molecular dynamics simulations of the acyl-enzyme and the tetrahedral intermediate in the deacylation step of serine proteases.

Abstract:

Despite the availability of many experimental data and some modeling studies, questions remain as to the precise mechanism of the serine proteases. Here we report molecular dynamics simulations on the acyl-enzyme complex and the tetrahedral intermediate during the deacylation step in elastase catalyzed hydrolysis of a simple peptide. The models are based on recent crystallographic data for an acyl-enzyme intermediate at pH 5 and a time-resolved study on the deacylation step. Simulations were ...

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Publication status:
Published

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Publisher copy:
10.1002/prot.10097

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Organic Chemistry
Role:
Author
Journal:
Proteins
Volume:
47
Issue:
3
Pages:
357-369
Publication date:
2002-05-05
DOI:
EISSN:
1097-0134
ISSN:
0887-3585
URN:
uuid:f7bd7756-7e58-42dd-83a0-d81ca5e674c6
Source identifiers:
32090
Local pid:
pubs:32090

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