Document Detail

Molecular dynamics simulation of a phospholipase A2-substrate complex.
MedLine Citation:
PMID:  8448177     Owner:  NLM     Status:  MEDLINE    
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.
S T Jones; P Ahlström; H J Berendsen; R W Pickersgill
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Publication Detail:
Type:  Comparative Study; Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Biochimica et biophysica acta     Volume:  1162     ISSN:  0006-3002     ISO Abbreviation:  Biochim. Biophys. Acta     Publication Date:  1993 Mar 
Date Detail:
Created Date:  1993-04-13     Completed Date:  1993-04-13     Revised Date:  2007-11-15    
Medline Journal Info:
Nlm Unique ID:  0217513     Medline TA:  Biochim Biophys Acta     Country:  NETHERLANDS    
Other Details:
Languages:  eng     Pagination:  135-42     Citation Subset:  IM    
Protein Engineering Department, AFRC Institute of Food Research, Reading, UK.
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MeSH Terms
Binding Sites
Computer Simulation
Models, Molecular
Molecular Structure
Phosphatidylcholines / chemistry*
Phospholipases A / antagonists & inhibitors,  chemistry*,  metabolism
Phospholipases A2
Substrate Specificity
Reg. No./Substance:
0/Phosphatidylcholines; 7440-70-2/Calcium; 7732-18-5/Water; EC 3.1.1.-/Phospholipases A; EC A2

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