A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin

Journal of Computational Chemistry

Volumn 27, Issue 12, 2006, Pages 1446-1453

  Maréchal, Jean Didier ^a   Maseras, Feliu ^b,c   Lledós, Agustí ^c   Mouawad, Liliane ^d   Perahia, David ^a  

^a INSTITUTE FOR INTEGRATIVE BIOLOGY OF THE CELL I2BC   (France)

^b INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

^c UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^d INSTITUT CURIE   (France)

Author keywords

Cooperativity; Density functional theory; Heme group; Hemoglobin; Oxygen affinity

Indexed keywords

AMINO ACIDS; COMPUTATIONAL METHODS; HEMOGLOBIN; MATHEMATICAL MODELS; OPTIMIZATION; OXYGEN;

CARBON ATOMS; COOPERATIVITY; HEME GROUPS; OXYGEN AFFINITY;

PROBABILITY DENSITY FUNCTION;

HEMOGLOBIN; OXYGEN; PROTEIN SUBUNIT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METABOLISM; PROTEIN BINDING; PROTEIN CONFORMATION;

COMPUTER SIMULATION; HEMOGLOBINS; MODELS, MOLECULAR; OXYGEN; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN SUBUNITS;

EID: 33747202720     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20427     Document Type: Article

References (46)

1. Collman, J. P.; Boulatov, R.; Sunderland, C. J.; Fu, L. Chem Rev 2004, 104, 561.
2. Spiro, T. G.; Zgierski, M. Z.; Kozlowski, P. M. Coord Chem Rev 2001, 219, 923.
3. Jensen, K. P.; Ryde, U. J Biol Chem 2005, 279, 14561.
4. Blomberg, L. M.; Blomberg, M. R. A.; Siegbahn, P. E. M. J Inorg Biochem 2005, 105, 2279.
5. Scherlis, D. A.; Martí, M. A.; Ordejón, P.; Estrín, D. A. Int J Quantum Chem 2002, 90, 1505.
6. Rovira, C.; Schulze, B.; Eichinger, M.; Evanseck, J. D.; Parrinello, M. Biophys J 2001, 81, 435.
7. De Angelis, P.; Jarzecki, A. A.; Car, R.; Spiro, T. G. J Phys Chem B, 2005, 109, 3065.
8. Maréchal, J. D.; Maseras, F.; Lledós, A.; Mouawad, L.; Perahia, D. Chem Phys Lett 2002, 353, 379.
9. Rydberg, P.; Sigfridsson, E.; Ryde, U. J Biol Inorg Chem 2004, 9, 203.
10. Shaik, S.; Kumar, D.; Altun, A.; deVisser, S. P.; Thiel, W. Chem Rev 2005, 105, 2279.
11. Guallar, V.; Friesner, R. A. J Am Chem Soc 2004, 126, 8501.
12. Bathelt, C. M.; Zurek, J.; Mulholland, A. J.; Harvey, J. N. J Am Chem Soc 2005, 127, 12900.
13. Perutz, M. F.; Wilkinson, A. J.; Paoli, M.; Dodson, G. G. Annu Rev Biophys Biomol Struct 1998, 137, 1.
14. Perutz, M. F. Nature 1970, 228, 726.
15. Goldbeck, R. A.; Esquerra, R. M.; Kliger, D. S.; Holt, J. M.; Ackers, G. K. Biochemistry 2004, 43, 12065.
16. Henry, E. R.; Bettati, S.; Hofrichter, J.; Eaton, W. A. Biophys Chem 2002, 98, 149.
17. Mouawad, L.; Perahia, D.; Robert, C. H.; Guilbert, C. Biophys J 2002, 82, 3224.
18. Xu, C. Y.; Tobi, D.; Bahar, I. J Mol Biol 2003, 333, 153.
19. Kern, D.; Zuiderweg, E. R. P. Curr Opin Struct Biol 2003, 13, 748.
20. Unzai, S.; Eich, R.; Shibayama, N.; Olson, J. S.; Morimoto, H. J Biol Chem 1998, 273, 23150.
21. Philo, J. S.; Lary, J. W. J Biol Chem 1990, 265, 139.
22. Fujii, M.; Hori, H.; Miyazaki, G.; Morimoto, H.; Yonetani, T. J Biol Chem 1993, 268, 15386.
23. Dzhagarov, B. M.; Lepeshkevich, S. V. Chem Phys Lett 2004, 390, 59.
24. Becke, A. D. Phys Rev A 1988, 38, 3098.
25. Perdew, J. P. Phys Rev B 1986, 33, 8822.
26. Becke, A. D. J Chem Phys 1993, 98, 5648.
27. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
28. Jaguar 5.5, Schrödinger, LLC: Portland, OR, 2003.
29. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 299.
30. Hehre, W. J.; Ditchfleld, R.; Pople, J. A. J Phys Chem 1972, 56, 2257.
31. Hariharan, P. C.; Pople, J. A. Theor Chim Acta, 1973, 28, 213.
32. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
33. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. J Comput Chem 1983, 3, 294.
34. Deeth, R. J.; Fey, N. J Comput Chem 2004, 25, 1840.
35. Harvey, J. N. Struct Bond 2004, 112, 151.
36. Lovell, T.; Himo, F.; Han, W. G.; Noodleman, L. Coord Chem Rev 2003, 238, 211.
37. Maréchal, J. D.; G. B.; Maseras, F.; Lledós, A.; Mouawad, L.; Perahia, D. J Comput Chem 2000, 21, 282.
38. Perutz, M. F. Q. Rev Biophys 1989, 22, 139.
39. Fermi, G.; Perutz, M. F.; Shaanan, B.; Fourme, R. J Mol Biol 1984, 175, 159.
40. Shaanan, B. J Mol Biol 1983, 171, 31.
41. Scherlis, D. A.; Estrín, D. A. J Am Chem Soc 2001, 123, 8436.
42. Ryde, U.; Nilsson, K. J Am Chem Soc 2003, 125, 14232.
43. Maseras, F. New J Chem 1998, 22, 327.
44. Rovira, C. J Mol Struct (Theochem) 2003, 632, 309.
45. Lukin, J. A.; Simplaceanu, V.; Zou, M.; Ho, N. T.; Ho, C. Proc Natl Acad Sci USA 2000, 97, 10354.
46. Finkelstein, I.;Goj, A.; McClain.B.L.; Massari, A.M.; Merchant, K.A.; Loring, R. F.; Fayer, M. D. J Phys Chem B 2005, 109, 16959.