Document Detail


Extraction of functional motion in trypsin crystal structures.
MedLine Citation:
PMID:  16041079     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
The analysis of anisotropic atomic displacement parameters for the direct extraction of functionally relevant motion from X-ray crystal structures of Fusarium oxysporum trypsin is presented. Several atomic resolution structures complexed with inhibitors or substrates and determined at different pH values and temperatures were investigated. The analysis revealed a breathing-like molecular motion conserved across trypsin structures from two organisms and three different crystal forms. Directional motion was observed suggesting a change of the width of the substrate-binding cleft and a change in the length of the specificity pocket. The differences in direction of motion across the structures are dependent on the mode of substrate or inhibitor binding and the chemical environment around the active-site residues. Together with the occurrence of multiple-residue conformers, they reflect spatial rearrangement throughout the deacylation pathway.
Authors:
Andrea Schmidt; Victor S Lamzin
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Publication Detail:
Type:  Journal Article     Date:  2005-07-20
Journal Detail:
Title:  Acta crystallographica. Section D, Biological crystallography     Volume:  61     ISSN:  0907-4449     ISO Abbreviation:  Acta Crystallogr. D Biol. Crystallogr.     Publication Date:  2005 Aug 
Date Detail:
Created Date:  2005-07-25     Completed Date:  2005-09-30     Revised Date:  2007-07-24    
Medline Journal Info:
Nlm Unique ID:  9305878     Medline TA:  Acta Crystallogr D Biol Crystallogr     Country:  Denmark    
Other Details:
Languages:  eng     Pagination:  1132-9     Citation Subset:  IM    
Affiliation:
European Molecular Biology Laboratory (EMBL), Hamburg Outstation, c/o DESY, Notkestrasse 85, D-22603 Hamburg, Germany. andrea@embl-hamburg.de
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MeSH Terms
Descriptor/Qualifier:
Anisotropy
Binding Sites
Catalysis
Crystallography, X-Ray / methods*
Fusarium / enzymology
Models, Molecular
Motion
Protein Conformation
Trypsin / chemistry*
Chemical
Reg. No./Substance:
EC 3.4.21.4/Trypsin

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


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