Document Detail

Allostery of the two-state model of hemoglobin studied by ECEPP energy minimization.
MedLine Citation:
PMID:  16514594     Owner:  NLM     Status:  MEDLINE    
Recently, a powerful parallel-vector processor became available for molecular science. A new FORTRUN program was coded to treat the whole hemoglobin molecule with twofold symmetry. Using the X-ray coordinates of deoxyhemoglobin and oxyhemoglobin, minimum energy conformations were obtained for both the T-state and the R-state on the two-state model of allostery. From them, further energy minimization was performed with simple perturbation to bring the proximal region close to the heme group instead of oxygen binding, and the structural changes and energy changes were investigated. The difference of calculated energy changes between T and R was semiquantitatively in agreement with the experimental value 2.7 kcal/mol for one oxygen binding. When the perturbation was exerted on the alpha-subunits, the energy change within the perturbed alpha-subunits in the T-state gave a main contribution, and in the R-state, the structural changes of the alpha-subunits were specifically large. When the perturbation was exerted on the beta-subunits, the intersubunit interaction energy between alpha1 and beta2 (alpha2 and beta1) was dominant in the difference of the energy changes between T and R.
Yasunobu Seno
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of computational chemistry     Volume:  27     ISSN:  0192-8651     ISO Abbreviation:  J Comput Chem     Publication Date:  2006 Apr 
Date Detail:
Created Date:  2006-04-24     Completed Date:  2007-07-20     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  701-10     Citation Subset:  IM    
Research Institute of Science and Technology, Tokai University, Hiratsuka-si Kitakaname 1117, Kanagawa-ken 259-1292, Japan.
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MeSH Terms
Allosteric Regulation
Crystallography, X-Ray
Heme / chemistry
Hemoglobins / chemistry*,  metabolism*
Models, Molecular*
Protein Structure, Tertiary
Reg. No./Substance:
0/Hemoglobins; 14875-96-8/Heme

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