| Molecular dynamics simulation of a phospholipase A2-substrate complex. | |
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MedLine Citation:
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PMID: 8448177 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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We have used knowledge of the three-dimensional structure of phospholipids and phospholipases A2 together with biochemical data, computer graphics modelling and a 48 ps molecular dynamics simulation to predict the structure of a phospholipase A2-substrate complex. There is remarkable similarity between this predicted structure of enzyme-substrate complex and the structure that can be deduced from the observed enzyme-inhibitor complex. Molecular dynamics simulation highlights the importance of the calcium-ion in substrate binding and the persistence of the His-48 to water-hydrogen bond is compatible with the proposed role of this water molecule as the nucleophile in catalysis. |
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Authors:
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S T Jones; P Ahlström; H J Berendsen; R W Pickersgill |
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Publication Detail:
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Type: Comparative Study; Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: Biochimica et biophysica acta Volume: 1162 ISSN: 0006-3002 ISO Abbreviation: Biochim. Biophys. Acta Publication Date: 1993 Mar |
Date Detail:
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Created Date: 1993-04-13 Completed Date: 1993-04-13 Revised Date: 2007-11-15 |
Medline Journal Info:
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Nlm Unique ID: 0217513 Medline TA: Biochim Biophys Acta Country: NETHERLANDS |
Other Details:
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Languages: eng Pagination: 135-42 Citation Subset: IM |
Affiliation:
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Protein Engineering Department, AFRC Institute of Food Research, Reading, UK. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Animals Binding Sites Calcium Computer Simulation Models, Molecular Molecular Structure Phosphatidylcholines / chemistry* Phospholipases A / antagonists & inhibitors, chemistry*, metabolism Phospholipases A2 Substrate Specificity Swine Water |
| Chemical | |
Reg. No./Substance:
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0/Phosphatidylcholines; 7440-70-2/Calcium; 7732-18-5/Water; EC 3.1.1.-/Phospholipases A; EC 3.1.1.4/Phospholipases A2 |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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