Document Detail

The crystal structure of subtilisin Carlsberg in anhydrous dioxane and its comparison with those in water and acetonitrile.
MedLine Citation:
PMID:  9113975     Owner:  NLM     Status:  MEDLINE    
The x-ray crystal structure of the serine protease subtilisin Carlsberg in anhydrous dioxane has been determined to 2.6-A resolution. The enzyme structure is found to be nearly indistinguishable from the structures previously determined in water and acetonitrile. Small changes in the side-chain conformations between the dioxane and water structures are of the same magnitude as those observed between two structures in different aqueous systems. Seven enzyme-bound dioxane molecules have been detected, each potentially forming at least one hydrogen bond with a subtilisin hydrogen-bond donor or bound water. Two of the bound dioxane molecules are in the active-site region, one in the P2 and another bridging the P1' and P3' pockets. The other five dioxane molecules are located on the surface of subtilisin at interprotein crystal contacts. The locations of the bound solvent in the dioxane structure are distinct from those in the structures in acetonitrile and in water.
J L Schmitke; L J Stern; A M Klibanov
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Publication Detail:
Type:  Comparative Study; Journal Article; Research Support, U.S. Gov't, P.H.S.    
Journal Detail:
Title:  Proceedings of the National Academy of Sciences of the United States of America     Volume:  94     ISSN:  0027-8424     ISO Abbreviation:  Proc. Natl. Acad. Sci. U.S.A.     Publication Date:  1997 Apr 
Date Detail:
Created Date:  1997-05-27     Completed Date:  1997-05-27     Revised Date:  2013-04-16    
Medline Journal Info:
Nlm Unique ID:  7505876     Medline TA:  Proc Natl Acad Sci U S A     Country:  UNITED STATES    
Other Details:
Languages:  eng     Pagination:  4250-5     Citation Subset:  IM    
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
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MeSH Terms
Acetonitriles / chemistry
Binding Sites
Crystallography, X-Ray
Dioxanes / chemistry
Models, Molecular
Protein Conformation
Subtilisins / chemistry*
Water / chemistry
Grant Support
Reg. No./Substance:
0/Acetonitriles; 0/Dioxanes; 0/Solvents; 7732-18-5/Water; EC 3.4.21.-/Subtilisins; J8A3S10O7S/1,4-dioxane; Z072SB282N/acetonitrile

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