Document Detail


Guided docking: first step to locate potential binding sites.
MedLine Citation:
PMID:  12784364     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The long-range electrostatic forces of the targets in round 2 of the Critical Assessment of PRediction of Interactions (CAPRI) experiment were examined and a simple guided docking method, based on these forces, was applied. The method described consists of calculating an initial rigid body trajectory and an optional final, fully flexible refinement stage. Although only limited success was found in predicting the final complexes, some interesting information was discovered. In particular, the long-range forces seem to give some insight into the unusual binding mode of target 4 while raising some questions about target 7, which warrant further investigation.
Authors:
Paul W Fitzjohn; Paul A Bates
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Publication Detail:
Type:  Evaluation Studies; Journal Article    
Journal Detail:
Title:  Proteins     Volume:  52     ISSN:  1097-0134     ISO Abbreviation:  Proteins     Publication Date:  2003 Jul 
Date Detail:
Created Date:  2003-06-04     Completed Date:  2003-08-12     Revised Date:  2008-11-21    
Medline Journal Info:
Nlm Unique ID:  8700181     Medline TA:  Proteins     Country:  United States    
Other Details:
Languages:  eng     Pagination:  28-32     Citation Subset:  IM    
Copyright Information:
Copyright 2003 Wiley-Liss, Inc.
Affiliation:
Biomolecular Modelling Laboratory, Cancer Research U.K. London Research Institute, London, United Kingdom.
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MeSH Terms
Descriptor/Qualifier:
Algorithms*
Animals
Binding Sites
Exotoxins / chemistry,  metabolism
Immunoglobulin Variable Region / chemistry,  immunology
Macromolecular Substances
Models, Molecular
Protein Interaction Mapping
Proteins / chemistry*,  metabolism*
Receptors, Antigen, T-Cell / chemistry,  metabolism
Static Electricity
alpha-Amylases / chemistry,  immunology
Chemical
Reg. No./Substance:
0/Exotoxins; 0/Immunoglobulin Variable Region; 0/Macromolecular Substances; 0/Proteins; 0/Receptors, Antigen, T-Cell; EC 3.2.1.1/alpha-Amylases

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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