Document Detail

Electronic structure of the PYP chromophore in its native protein environment.
MedLine Citation:
PMID:  17474743     Owner:  NLM     Status:  MEDLINE    
We report on supermolecular ab initio calculations which clarify the role of the local amino acid environment in determining the unique electronic structure properties of the photoactive yellow protein (PYP) chromophore. The extensive ab initio calculations, at the level of the CC2 and EOM-CCSD methods, allow us to explicitly address how the interactions between the deprotonated p-coumaric thio-methyl ester (pCTM-) chromophore and the surrounding amino acids act together to create a specifically stabilized pCTM- species. Particularly noteworthy is the role of the Arg52 amino acid in stabilizing the chromophore against autoionization, and the role of the Tyr42 and Glu46 amino acids in determining the hydrogen-bonding properties that carry the dominant energetic effects.
Evgeniy V Gromov; Irene Burghardt; Horst Köppel; Lorenz S Cederbaum
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2007-05-03
Journal Detail:
Title:  Journal of the American Chemical Society     Volume:  129     ISSN:  0002-7863     ISO Abbreviation:  J. Am. Chem. Soc.     Publication Date:  2007 May 
Date Detail:
Created Date:  2007-05-23     Completed Date:  2007-07-25     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  7503056     Medline TA:  J Am Chem Soc     Country:  United States    
Other Details:
Languages:  eng     Pagination:  6798-806     Citation Subset:  IM    
Theoretische Chemie, Physikalisch-Chemisches Institut Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
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MeSH Terms
Amino Acid Sequence
Arginine / chemistry
Bacterial Proteins / chemistry*
Cysteine / chemistry
Glutamic Acid / chemistry
Models, Molecular
Phenylalanine / chemistry
Photoreceptors, Microbial / chemistry*
Threonine / chemistry
Tyrosine / chemistry
Valine / chemistry
Reg. No./Substance:
0/Bacterial Proteins; 0/Photoreceptors, Microbial; 0/photoactive yellow protein, Bacteria; 52-90-4/Cysteine; 55520-40-6/Tyrosine; 56-86-0/Glutamic Acid; 63-91-2/Phenylalanine; 7004-03-7/Valine; 72-19-5/Threonine; 74-79-3/Arginine

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