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Theoretica chimica acta

, Volume 91, Issue 5–6, pp 333–351 | Cite as

Ab initio study of the HCO 3 /H2O exchange in the (NH3)3 ZnII(HCO 3 ) complex

  • Miquel Solà
  • José L. Andrés
  • Miquel Duran
  • Agustí Lledós
  • Juan Bertrán
Article

Summary

The displacement of bicarbonate anion in the (NH3)3ZnII(HCO 3 ) complex with water has been studied throughab initio calculations. It has been found that H2O binds to the (NH3)3ZnII(HCO 3 ) species yielding a stable pentacoordinate (NH3)3ZnII(HCO 3 )(H2O) complex. The results also indicate that deprotonation of water in the pentacoordinate species facilitates the release of HCO 3 , although, the presence of HCO 3 in the coordination sphere of ZnII makes such deprotonation more difficult. Environmental effects have been considered in the study of HCO 3 /H2O exchange.

Key words

Carbonic anhydrase (CA) HCO3/H2O exchange Continuum model Environmental effects 

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References

  1. 1.
    Prince RH, Woolley PR (1972) J Chem Soc Dalton Trans 1548Google Scholar
  2. 2.
    Williams TJ, Henkens RW (1985) Biochemistry 24:2459PubMedGoogle Scholar
  3. 3.
    Sen AC, Tu CK Thomas H, Wvnns GC, Silverman DN (1986) In: Bertini I, Luchinat C, Maret W, Zeppezauer M. (eds) Zinc enzymes, Vol I. Birkhäuser, Boston, p. 329Google Scholar
  4. 4.
    Silverman DN, Lindskog S (1988) Acc Chem Res 21:30Google Scholar
  5. 5.
    Woolley P (1975) Nature 258:677PubMedGoogle Scholar
  6. 6.
    Bertini I, Luchinat C (1983) Acc Chem Res 16:272Google Scholar
  7. 7.
    Pocker Y, Deits TL (1982) J Am Chem Soc 104:2424Google Scholar
  8. 8.
    Kannan KK, Petef M, Fridborg K, Lövgren S, Ohlsson A, Petef M (1975) Proc Natl Acad Sci USA 72:51PubMedGoogle Scholar
  9. 9.
    Kannan KK, Petef M, Fridborg K, Cid-Dresdner H, Lövgren S (1977) FEBS Lett 73:115PubMedGoogle Scholar
  10. 10.
    Liljas A, Kannan KK, Bergsten P-C, Waara I, Fridborg K, Strandberg B, Carlbom U, Järup L, Lövgren S, Petef M (1972) Nature New Biol 235:131PubMedGoogle Scholar
  11. 11.
    Eriksson EA, Jones TA, Liljas A (1986) In: Bertini I, Luchinat C, Maret W, Zeppezauer M (eds) Zinc enzymes Vol I. Birkhäuser, Boston, p. 317Google Scholar
  12. 12.
    Davis RP (1959) J Am Chem Soc 81:5674Google Scholar
  13. 13.
    Pocker Y, Janjić N (1989) J Am Chem Soc 111:731Google Scholar
  14. 14.
    Silverman DN, Tu CK (1975) J Am Chem Soc 97:2263Google Scholar
  15. 15.
    Coates JH, Gentle GJ, Lincoln SF (1974) Nature 249:773PubMedGoogle Scholar
  16. 16.
    Pocker Y, Miao CH (1987) Biochemistry 26:8481PubMedGoogle Scholar
  17. 17.
    Steiner H, Jonsson B-H, Lindskog S (1975) Eur J Biochem 59:253PubMedGoogle Scholar
  18. 18.
    Merz Jr, KM, Hoffmann R, Dewar MJS (1989) J Am Chem Soc 111:5636Google Scholar
  19. 19. (a)
    Bertini I, Canti G, Luchinat C, Mani F (1981) J Am Chem Soc 103:7784;Google Scholar
  20. 19. (b)
    Led JJ, Neesgaard E (1987) Biochemistry 26:183;PubMedGoogle Scholar
  21. 19. (c)
    Haffner PH, Coleman JE (1975) J Biol Chem 250:996PubMedGoogle Scholar
  22. 20. (a)
    Looney A, Han R, McNeil K, Parkin G (1993) J. Am Chem Soc 115:4690;Google Scholar
  23. 20. (b)
    Williams TJ, Henkens RW (1985) Biochemistry 24:2459;PubMedGoogle Scholar
  24. 20. (c)
    Darensbourg DJ, Meckfessel Jones ML, Reibenspies JH (1993) Inorg Chem 32:4675Google Scholar
  25. 21.
    Xue Y, Vidgren J, Svensson LA, Liljas A, Jonsson B-H, Lind-skog S (1993) Proteins 15:80PubMedGoogle Scholar
  26. 22.
    Haffner PH, Coleman JE (1975) J Biol Chem 250:996PubMedGoogle Scholar
  27. 23.
    Moratal JM, Martínez-Ferrer M-J, Donaire A, Castells J, Salgado J, Jiménez HR (1991) J Chem Soc Dalton Trans 3393Google Scholar
  28. 24.
    Nakacho Y, Misawa T, Fujiwara T, Wakawars A, Tomita K (1976) Bull Chem Soc Jpn 49:595Google Scholar
  29. 25. (a)
    Grewe H, Udupa MR, Krebs B (1982) Inorg Chim Acta 63:119;Google Scholar
  30. 25. (b)
    Kai Y, Morita M, Yasuoka N, Kasai N (1985) Bull Chem Soc Jpn 58:1631;Google Scholar
  31. 25. (c)
    Takahashi K, Nishida Y, Kida S (1984) Bull Chem Soc Jpn 57:2628;Google Scholar
  32. 25. (d)
    Bencini A, Bianchi A, Garcia-Espana E, Mangani S, Micheloni M, Orioli P, Paoletti P (1988) Inorg Chem 27:1104Google Scholar
  33. 26.
    Monzingo AF, Matthews BW (1984) Biochemistry 23:5724PubMedGoogle Scholar
  34. 27.
    Kato M, Ito T (1985) Inorg Chem 24:509Google Scholar
  35. 28.
    Harrison PG, Begley MJ, Kikabhai T, Killer F (1986) J Chem Soc Dalton Trans 929Google Scholar
  36. 29.
    Lebioda L, Stec B (1989) J Am Chem Soc 111:8511Google Scholar
  37. 30.
    Holmes MA, Matthews BW (1981) Biochemistry 20:6912PubMedGoogle Scholar
  38. 31.
    Kuo LC, Makinen MW (1982) J Biol Chem 257:24PubMedGoogle Scholar
  39. 32.
    Kimura E, Koike T, Toriumi K (1988) Inorg Chem 27:3687Google Scholar
  40. 33.
    Kimura E, Shiota T, Koike T, Shiro M, Kodama M (1990) J Am Chem Soc 112:5805Google Scholar
  41. 34.
    Kimura E, Koike T (1991) Comments Inorg Chem 11:285Google Scholar
  42. 35.
    Auf der Heyde TPE, Nassimbeni LR (1984) Acta Crystallographica B40:582Google Scholar
  43. 36.
    Zhang C, Chadha R, Reddy HK, Schrauzer GN (1991) Inorg Chem 30:3865Google Scholar
  44. 37.
    Kirchner C, Krebs B (1987) Inorg Chem 26:3569Google Scholar
  45. 38.
    Hakansson K, Wehnert A (1992) J Mol Biol 228:1212PubMedGoogle Scholar
  46. 39. (a)
    Hakansson K, Carlsson M, Svensson LA, Liljas A (1992) J Mol Biol 227: 1192;PubMedGoogle Scholar
  47. 39. (b)
    Kumar V, Kannan KK (1984) J. Mol. Biol. 241:226Google Scholar
  48. 40. (a)
    Liang J-Y, Lipscomb WN (1989) Int J Quantum Chem 36:299;Google Scholar
  49. 40. (b)
    Liang J-Y, Lipscomb WN (1989) Int J Quantum Chem 36:299Google Scholar
  50. 41.
    Khalifah RG (1980) In: Bayer C, Gros G, Bartels H (eds) Biophysics and physiology of carbon dioxide. Springer, New York, p 206Google Scholar
  51. 42.
    Kraus M, Garner DR (1991) J Am Chem Soc 113:6426Google Scholar
  52. 43. (a)
    Garmer DR, Kraus M (1992) J Am Chem Soc 114:6487;Google Scholar
  53. 43. (b)
    Garmer DR, Kraus M (1992) Int J Quantum Chem 42:1469Google Scholar
  54. 44.
    Roothaan CCJ (1951) Rev Mod Phys 23:69Google Scholar
  55. 45. (a)
    Demoulin D, Pullman A (1978) Theoret Chim Acta 49:161;Google Scholar
  56. 45. (b)
    Pullman A (1981) Ann N Y Acad Sci 367:340PubMedGoogle Scholar
  57. 46.
    Schlegel HB (1982) J Comp Chem 3:214Google Scholar
  58. 47.
    Broyden CG (1970) Math Comp 24:365Google Scholar
  59. 48.
    Fletcher R (1970) Comput J 13:317Google Scholar
  60. 49.
    Goldfarb D (1970) Math Comp 24:23Google Scholar
  61. 50.
    Shanno DF (1970) Math Comp 24:647Google Scholar
  62. 51.
    Kitchen DB, Allen LC (1989) J Phys Chem 93:7265Google Scholar
  63. 52.
    Binkley JS, Pople JA, Hehre WJ (1980) J Am Chem Soc 102:939Google Scholar
  64. 53.
    Dobbs KD, Hehre WJ (1987) J Comp Chem 8:861Google Scholar
  65. 54.
    Hehre WJ, Stewart RF, Pople JA (1969) J Chem Phys 51:2657Google Scholar
  66. 55.
    Clark T, Chandrasekhar J, Spitznagel GW, Schleyer P von R (1983) J Comp Chem 4:294Google Scholar
  67. 56.
    Wachters AJH (1970) J Chem Phys 52:1033Google Scholar
  68. 57.
    Hay PJ (1977) J Chem Phys 66:4377Google Scholar
  69. 58.
    Stewart RF (1970) J Chem Phys 52:431Google Scholar
  70. 59.
    Rosi M, Baushchlicher CW (1989) J Chem Phys 90:7264Google Scholar
  71. 60.
    Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257Google Scholar
  72. 61.
    Hariharan PC, Pople JA (1973) Theoret Chim Acta 28:213Google Scholar
  73. 62.
    Miertuš S, Scrocco E, Tomasi J (1981) Chem Phys 55:117Google Scholar
  74. 63.
    Pascual-Ahuir JL, Silla E, Tomasi J, Bonaccorsi R (1987) J Comp Chem 8:778Google Scholar
  75. 64. (a)
    Floris F, Tomasi J (1989) J Comp Chem 10:616;Google Scholar
  76. 64. (b)
    Cammi R, Tomasi J (1994) J Chem Phys 100:7495Google Scholar
  77. 65.
    The sphere radii used for atoms were 20% larger than the van der Waals (or ionic) radii, (hydrogen, 1.44 Å; Å; carbon, 1.94 Å; nitrogen, 1.80 Å; oxygen, 1.68 Å; zinc, 0.84 Å). The surrounding medium effect calculations were carried out at 298.15 KGoogle Scholar
  78. 66.
    Pierotti RA (1976) Chem Rev 76:717Google Scholar
  79. 67.
    Karelson MM, Katritzky AR, Szafran M, Zerner MC (1989) J Org Chem 54:6030Google Scholar
  80. 68.
    Karelson MM, Katritzky AR, Szafran M, Zerner MC (1990) J Chem Soc Perkin Trans. 2:195Google Scholar
  81. 69.
    Frisch MJ, Binkley JS, Schlegel HB, Raghavachari K, Melius, CF, Martin RL, Stewart JJP, Bobrowicz FW, Rohlfing CM, Kahn LR, Defrees DF, Seeger R, Whiteside RA, Fox DJ, Fleider EM, Pople JA (1984) Program GAUSSIAN86, Carnegie-Mellon Quantum Chemistry Publishing Unit, Pittsburgh PAGoogle Scholar
  82. 70.
    Peterson MR, Poirier RA (1981) Program MONSTERGAUSS, Department of Chemistry, University of Toronto, Ontario, CanadaGoogle Scholar
  83. 71.
    Jacob O, Cardenas R, Tapia O (1990) J Am Chem Soc 112:8692Google Scholar
  84. 72.
    Møller C, Plesset MS (1934) Phys Rev 46:618Google Scholar
  85. 73.
    Rossi AR, Hoffmann R (1975) Inorg Chem 14:365Google Scholar
  86. 74.
    Mayer I (1986) Int J Quantum Chem 29:477Google Scholar
  87. 75. (a)
    Solà M, Lledós A, Duran M, Bertrán J (1991) Inorg Chem 30:2523;Google Scholar
  88. 75. (b)
    Solà M, Lledós A, Duran M, Bertrán J (1992) J Am Chem Soc 114:869;Google Scholar
  89. 75. (c)
    Solà M, Lledós A, Duran M, Bertrán J (1992) In: Bertrán J (ed) Molecular aspects of biotechnology: computational models and theories, Kluwer Academic Press, The Netherlands, p 263Google Scholar
  90. 76.
    Giessner-Prettre C, Jacob O (1989) J Comput-Aided Mol Design 3:23Google Scholar
  91. 77.
    Bader RWF (1985) Acc Chem Res 18:9Google Scholar
  92. 78.
    Pocker Y, Deits TL (1981) J Am Chem Soc 103:3949Google Scholar
  93. 79.
    Bertini I, Luchinat C, Rosi M, Sgamellotti A, Tarantelli F (1990) Inorg Chem 29:1460Google Scholar

Copyright information

© Springer-Verlag 1995

Authors and Affiliations

  • Miquel Solà
    • 1
  • José L. Andrés
    • 1
  • Miquel Duran
    • 1
  • Agustí Lledós
    • 2
  • Juan Bertrán
    • 2
  1. 1.Departament de QuímicaUniversitat de GironaGirona, CataloniaSpain
  2. 2.Department de QuímicaUniversitat Autònoma de BarcelonaBellaterra, CataloniaSpain

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