Zinc Solid-State NMR Spectroscopy of Human Carbonic Anhydrase: Implications for the Enzymatic Mechanism

Journal of the American Chemical Society

Volumn 126, Issue 14, 2004, Pages 4735-4739

  Lipton, Andrew S ^a   Heck, Robert W ^a   Ellis, Paul D ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PH EFFECTS; ZINC;

ELECTRIC FIELD GRADIENT (EFG); QUADRUPOLE COUPLING CONSTANT (CQ);

ENZYMES;

CARBON DIOXIDE; CARBONATE DEHYDRATASE; CHLORIDE; HYDROGEN; HYDROXIDE; LIGAND; WATER; ZINC;

ARTICLE; CALCULATION; CATALYSIS; ELECTRIC FIELD; ELECTRONICS; ENZYME MECHANISM; HYDROGEN BOND; MEASUREMENT; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PH; POLARIZATION; SOLID STATE;

CARBONIC ANHYDRASES; HUMANS; HYDROGEN-ION CONCENTRATION; KINETICS; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; ZINC; ZINC ISOTOPES;

EID: 1842637579     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0305609     Document Type: Article

References (36)

1. Vallee, B. L.; Auld, D. S. Acc. Chem. Res. 1993, 26, 543-551.
2. Lippard, S. J.; Berg, J. M. Principles of Bioinorganic Chemistry; University Science Books: Mill Valley, California, 1994; Chapter 10, p 269.
3. Christianson, D. W.; Fierke, C. A. Acc. Chem. Res. 1996, 29, 331-339.
4. Hakansson, H.; Carlsson, M.; Svensson, L. A.; Liljas, L. A. J. Mol. Biol. 1992, 227, 1192-1204.
5. Christianson, D. W.; Alexander. R. S. J. Am. Chem. Soc. 1989, 111, 6412-6419.
6. Lesburg, C. A.; Christianseon, D. W. J. Am. Chem. Soc. 1995, 117, 6838-6844.
7. Kiefer, L. L.; Paterno, S. A.; Fierke, C. A. J. Am. Chem. Soc. 1995, 117, 6831-6837.
8. Tu, C.; Silverman, D. N.; Forsman, C.; Jonsson, B. H.; Lindskog, S. Biochemistry 1989, 28, 7913-7918,
9. (a) Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601-604 and references therein.
10. (b) Tuckerman, M. E.; Marx, D.; Parrinello, M. Nature 2002, 417, 925-929 and references therein.
11. Bertini, I.; Luchinat, C. The Reaction Pathways of Zinc Enzymes and Related Biological Catalysts. In Bioinorganic Chemistry; Bertini, I., Gray, H. B., Lippard, S. J., Valentine, J. S., Eds.: University Science Books: Mill Valley, CA, 1994; Chapter 2.
12. Cohen, M. H.; Reif, F. Quadrupole Effects in Nuclear Magnetic Resonance Studies of Solids. In Solid-state Physics: Academic Press: New York, 1957; Vol. 5.
13. Lipton, A. S.; Sears, J. A.; Ellis, P. D. J. Magn. Reson. 2001, 151, 48-59.
14. Lipton, A. S.; Wright, T. A.; Bowman, M. K.; Reger, D. L.; Ellis, P. D. J. Am. Chem. Soc. 2002, 124, 5850-5860.
15. Fierke, C. A.; Krebs, J. F.; Venters, R. A. Carbonic Anhydrase: From Biochemsitry and Genetics to Physiology and Clinical Medicine: Botrè, F., Gros, G., Storey, B. T., Eds.; Verlag-Chemie: Heidelberg, 1991; pp 22-36.
16. Maniatis, T.; Fritsch, E. F.; Sambrook, J. 1986. Molecular Cloning: A Laboratory Manual: Cold Spring Harbor Laboratory: Cold Spring Harbor, NY, 1986.
17. Khalifah, R. G.; Strader, D. J.; Bryant, S. H.; Gibson, S. M. Biochemistry 1977, 16, 2241-2247.
18. We did not use "volatile buffers": therefore, the lyophilization/rehydration step used in the sample preparation did not shift the "pH memory" of the CAII as per Zacharis et al.: Zacharis, E.; Halling, P. J.; Rees, D. G. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 1201-1205.
19. Lipton, A. S.; Heck, R. W.; Sears, J. A.; Ellis, P. D. J. Magn. Reson., in press.
20. Hartmann, S. R.; Hahn, E. L. Phys. Rev. 1962, 128, 2042.
21. (a) Walter, T. H.; Turner, G. L.; Oldfield, E. J. Magn. Reson. 1988, 76, 106-120.
22. Harris, R. K.; Nesbitt, G. J. J. Magn. Reson. 1988, 78, 245-256.
23. (c) Vega, A. Solid State NMR 1992, 1, 17-32.
24. (d) Ashbrook, S. E.; Wimperis, S. Molecular Physics 2000, 98, 1-26.
25. (e) Amoureux, J.-P.; Pruski, M. Molecular Physics 2002, 100, 1595-1613.
26. Pines, A.; Gibby, M. G.; Waugh, J. S. J. Chem. Phys. 1972, 56, 1776-1777.
27. Haeberlen, U.; Tegenfeldt, N. J. Magn. Reson. 1979, 36, 453-457.
28. Due to the finite pulse widths of the "180°" pulses used in the pulse train, there is significant mixing of the "outer transitions" into the ±1/2 transition. This results in the outer portions of the central transition being reduced in intensity, while the "3/2 to 1/2" transitions are increased.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998. The Ahlrichs' basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1/29/01, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999. Richland, WA 99352, U.S.A., and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
30. Lipton, A. S.; Bergquist, C.; Parkin, G.; Ellis, P. D. J. Am. Chem. Soc. 2003, 125, 3768-3772.
31. Bergquist, C.; Fillebeen, T.; Morlok, M. M.; Parkin, G. J. Am. Chem. Soc. 2003, 125, 6189-6199.
32. (a) Yachandra, V.; Powers, L.; Spiro, T. G. J. Am. Chem. Soc. 1983, 105, 6596-6604.
33. (b) Amiss, J. C.; Gurman, S. J. J. Synchroton Rad. 1999, 6, 387-388.
34. Merz, K. M.; Hoffmann, R.; Dewar, M. J. S. J. Am. Chem. Soc. 1989, 111, 5636-5649.
35. Mauksch, M.; Bräuer, M.; Weston, J.; Anders, E. ChemBioChem 2001, 2, 190-198.
36. Lindskog, S. Biochemistry 1966, 5, 2641-2646.