Quantum chemical calculations of the reorganization energy of blue- copper proteins

Protein Science

Volumn 7, Issue 12, 1998, Pages 2659-2668

  Olsson, Mats H M ^a   Ryde, Ulf ^a   Roos, Björn O ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

B3LYP method; Blue copper proteins; Entatic state theory; Induced rack theory; Reorganization energy

Indexed keywords

COPPER; COPPER DERIVATIVE;

ARTICLE; COMPLEX FORMATION; ELECTRON TRANSPORT; ENZYME ACTIVE SITE; LIGAND BINDING; MOLECULAR INTERACTION; PRIORITY JOURNAL;

EID: 0031700045     PISSN: 09618368     EISSN: None     Source Type: Journal    
DOI: 10.1002/pro.5560071220     Document Type: Article

References (41)

1. Adman ET. 1991. Copper protein structures. Adv Protein Chem 42:145-197.
2. Andersson K, Malmqvist P-Å, Roos BO, Sadlej AJ, Wolinski K. 1990. Secondorder perturbation theory with a CASSCF reference function. J Phys Chem 94:5483-5488.
3. Barone V, Adamo C, Mele F. 1996. Comparison of conventional and hybrid density functional approaches. Cationic hydrides of first transition metals as a case study. Chem Phys Lett 249:290-296.
4. 6 redox couples at valence basis level. Int J Quantum Chem 61:117-126.
5. 6 electron transfer system. Chem Phys Lett 227:121-125.
6. Churg AK, Weiss RM, Warshel A, Takano T. 1983. On the action of cytochrome c: Correlating geometry changes upon oxidation with activation energies of electron transfer. J Phys Chem 87:1683-1694.
7. Colman PM, Freeman HC, Guss JM, Murata M, Norris VA, Ramshaw JAM, Venkatappa MP. 1978. X-ray crystal structure analysis of plastocyanin at 2.7 Å resolution. Nature 272:319-324.
8. De Kerpel JOA, Pierloot K, Ryde U, Roos BO. 1998. Theoretical study of the structural and spectroscopic properties of stellacyanin. J Phys Chem B 102:4638-4647.
9. Di Bilio AJ, Hill MG, Bonander N, Karlsson BG, Villahermosa RM, Malmström BG, Gray HB. 1997. Reorganization energy of the blue copper: Effects of temperature and driving force on the rates of electron transfer in ruthenium-and osmium-modified azurins. J Am Chem Soc 119:9921-9922.
10. Farver O, Pecht I. 1994. Blue copper proteins as a model for investigating electron transfer processes within polypeptide matrices. Biophys Chem 50:203-216.
11. Farver O, Skov LK, Gilardi G, van Puderoyen G, Canters GW, Wheland S, Pecht I. 1996. Structure-function correlation of intramolecular electron transfer in wild type and single-site mutated azurins. Chem Phys 204:271-277.
12. Fraga E, Webb A, Loppnow GR. 1996. Charge-transfer dynamics in plastocyanin, a blue copper protein, from resonance raman intensities. J Phys Chem 100:3278-3287.
13. Frisch MJ, Trucks GW, Schlegel HB, Gill PMW, Johnson BG, Robb MA, Cheeseman JR, Keith T, Petersson GA, Montgomery JA, et al. 1995. Gaussian 94, Revision D.I. Pittsburgh, Pennsylvania: Gaussian, Inc.
14. Gewirth AA, Solomon EI. 1988. Electronic structure of plastocyanin: Excited state spectral features. J Am Chem Soc 110:3811-3819.
15. Guss JM, Bartunik HD, Freeman HC. 1992. Accuracy and precision in protein crystal structure analysis: Restrained least-squares refinement of the crystal structure of poplar plastocyanin at 1.33 Å resolution. Acta Crystallogr B548:790-807.
16. I) poplar plastocyanin at six pH values. J Mol Biol 192:361-387.
17. Hehre WJ, Radom L, Schleyer PvR, Pople JA. 1986. Ab initio molecular orbital theory. New York: Wiley-Interscience.
18. Holm RH, Kennepohl P, Solomon EI. 1996. Structural and functional aspects of metal sites in biology. Chem Rev 96:2239-2314.
19. Holthausen MC, Mohr M, Koch W. 1995. The performance of density functional/ Hartree-Fock hybrid methods: The binding in cationic first row transition metal methylene complexes. Chem Phys Lett 240:245-252.
20. Larsson S, Broo A, Sjölin L. 1995. Comparison between structure, electronic spectrum, and electron-transfer properties of blue copper proteins. J Phys Chem 99:4860-4865.
21. Leckner J, Wittung P, Bonander N, Karlsson BG, Malmström BG. 1997. The effect of redox state on the folding free energy of azurin. J Biol Inorg Chem 2:368-371.
22. Loppnow GR, Fraga E. 1997. Proteins as solvent: The role of amino acid composition in the excited-state charge transfer dynamics of plastoyanins. J Am Chem Soc 119:896-905.
23. Malmström BG. 1994. Rack-induced bonding in blue-copper proteins. Eur J Biochem 223:207-216.
24. Marcus RA, Sutin N. 1985. Electron transfers in chemistry and biology. Biochim Biophys Acta 811:265-322.
25. Olsson MHM, Ryde U, Roos BO, Pierloot K. 1998. On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins. J Biol Inorg Chem 3:109-125.
26. Pierloot K, De Kerpel JOA, Ryde U, Olsson MHM, Roos BO. 1998. On the relation between the structure and spectroscopic properties of blue copper protein. J Am Chem Soc. In press.
27. Pierloot K, De Kerpel JOA, Ryde U, Roos BO. 1997. A theoretical study of the electronic spectrum of plastocyanin. J Am Chem Soc 119:218-226.
28. 5. J Phys Chem 98:12899-12903.
29. Ricca A, Bauschlicher CW. 1995. A comparison of density functional theory with ab-initio approaches for systems involving first transition row metals. Theor Chim Acta 92:123-131.
30. Roos BO, Andersson K, Fülscher MP, Malmqvist P-Å. Serrano-Andrés L, Pierloot K, Merchán M. 1996. Multiconfigurational perturbation theory: Applications in electronic spectroscopy. In: Prigogine I, Rice SA, eds. Advances in chemical physics: New methods in computational quantum mechanics, Vol. XCIII:219-331. New York: John Wiley & Sons.
31. Ryde U, Olsson MHM, Pierloot K, Roos BO. 1996. The cupric geometry of blue copper proteins is not strained. J Mol Biol 261:586-596.
32. Schäfer A, Horn H, Aldrichs R. 1992. Fully optimized contracted gaussian basis set for atoms Li to Kr. J Chem Phys 97:2571-2577.
33. Seminario JM. 1996. Calculations of intramolecular force fields from second-derivative tensors. Int J Quantum Chem: Quantum Chem Symp 30:59-65.
34. Sigfridsson K, Sundahl M, Bjerrum MJ, Hansson Ö. 1996. Intraprotein electron transfer in a ruthenium-modified Tyr83-His plastocyanin mutant: Evidence for strong electronic coupling. J Biol Inorg Chem 1:405-414.
35. Soriano GM, Cramer WA, Krishtalik LI. 1997. Electrostatic effects on electron transfer kinetics in the cytochrome f-plastocyanin complex. Biophvs J 73:3265-3276.
36. Sykes AG. 1990. Active-site properties of the blue copper proteins. Adv Inorg Chem 36:377-408.
37. Williams RJP. 1995. Energized (entatic) states of groups and of secondary structures in proteins and metalloproteins. Eur J Biochem 234:363-381.
38. Winkler JR, Wittung-Stafshede P, Leckner J, Malmström BG, Gray HB. 1997. Effects of folding on metalloprotein active sites. Proc Nat Acad Sci 94:4246-4249.
39. Wittung-Stafshede P, Hill MG, Gomez E, Di Bilio AJ, Karlsson BG, Leckner J, Winkler JR, Gray HB, Malmström BG. 1998. Reduction potentials of blue and purple copper proteins in their unfolded states: A closer look at the protein rack. J Biol Inorg Chem 3:367-370.
40. Yadav A, Jackson RM, Holbrook JJ. Warshel A. 1991. Role of solvent reorganization energies in the catalytic activity of enzymes. J Am Chem Soc 113:4800-4805.
41. Zhou Z, Khan SUM. 1989. Inner sphere reorganization energy or ions in solution: A molecular orbital calculation. J Phys Chem 93:5292-5295.