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Title: Determination of two structural forms of catalytic bridging ligand in zinc-phosphotriesterase by molecular dynamics simulation and quantum chemical calculation

Abstract

Although a three-dimensional X-ray crystal structure of zinc-substituted phosphotriesterase was recently reported, it is uncertain whether a critical bridging ligand in the active site is a water molecule or a hydroxide ion. The identity of this bridging ligand is theoretically determined by performing both molecular dynamics simulations and quantum mechanical calculations. All of the results obtained indicate that this critical ligand in the active site of the reported X-ray crystal structure is a hydroxide anion rather than a water molecule and allow us to propose a dynamic ping-pong model in which both kinds of structures might exist.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20000034
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 121; Journal Issue: 32; Other Information: PBD: 18 Aug 1999; Journal ID: ISSN 0002-7863
Country of Publication:
United States
Language:
English
Subject:
55 BIOLOGY AND MEDICINE, BASIC STUDIES; CRYSTAL STRUCTURE; PSEUDOMONAS; ENZYMES; CATALYSIS; LIGANDS; MOLECULAR DYNAMICS METHOD; HYDROLYSIS; ZINC

Citation Formats

Zhan, C.G., Souza, O.N. de, Rittenhhouse, R., and Ornstein, R.L. Determination of two structural forms of catalytic bridging ligand in zinc-phosphotriesterase by molecular dynamics simulation and quantum chemical calculation. United States: N. p., 1999. Web. doi:10.1021/ja9906397.
Zhan, C.G., Souza, O.N. de, Rittenhhouse, R., & Ornstein, R.L. Determination of two structural forms of catalytic bridging ligand in zinc-phosphotriesterase by molecular dynamics simulation and quantum chemical calculation. United States. doi:10.1021/ja9906397.
Zhan, C.G., Souza, O.N. de, Rittenhhouse, R., and Ornstein, R.L. Wed . "Determination of two structural forms of catalytic bridging ligand in zinc-phosphotriesterase by molecular dynamics simulation and quantum chemical calculation". United States. doi:10.1021/ja9906397.
@article{osti_20000034,
title = {Determination of two structural forms of catalytic bridging ligand in zinc-phosphotriesterase by molecular dynamics simulation and quantum chemical calculation},
author = {Zhan, C.G. and Souza, O.N. de and Rittenhhouse, R. and Ornstein, R.L.},
abstractNote = {Although a three-dimensional X-ray crystal structure of zinc-substituted phosphotriesterase was recently reported, it is uncertain whether a critical bridging ligand in the active site is a water molecule or a hydroxide ion. The identity of this bridging ligand is theoretically determined by performing both molecular dynamics simulations and quantum mechanical calculations. All of the results obtained indicate that this critical ligand in the active site of the reported X-ray crystal structure is a hydroxide anion rather than a water molecule and allow us to propose a dynamic ping-pong model in which both kinds of structures might exist.},
doi = {10.1021/ja9906397},
journal = {Journal of the American Chemical Society},
issn = {0002-7863},
number = 32,
volume = 121,
place = {United States},
year = {1999},
month = {8}
}