Hsc70 ATPase: An insight into water dissociation and joint catalytic role of K+ and Mg2+ metal cations in the hydrolysis reaction

Journal of the American Chemical Society

Volumn 128, Issue 51, 2006, Pages 16798-16807

  Boero, Mauro ^a,b   Ikeda, Takashi ^c   Ito, Etsuro ^d,e   Terakura, Kiyoyuki ^e,f  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c JAPAN ATOMIC ENERGY AGENCY   (Japan)

^d TOKUSHIMA BUNRI UNIVERSITY   (Japan)

^e HOKKAIDO UNIVERSITY   (Japan)

^f NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ADENOSINETRIPHOSPHATE; CATALYSIS; COMPUTER SIMULATION; DISSOCIATION; FREE ENERGY; HYDROLYSIS; MAGNESIUM COMPOUNDS; MOLECULAR DYNAMICS; POSITIVE IONS; POTASSIUM COMPOUNDS; QUANTUM THEORY; REACTION KINETICS;

COCATALYSTS; HYDROLYSIS REACTION; METAL CATIONS; WATER DISSOCIATION;

ENZYMES;

ADENOSINE TRIPHOSPHATASE; ADENOSINE TRIPHOSPHATE; HEAT SHOCK COGNATE PROTEIN 70; HYDROXYL GROUP; MAGNESIUM ION; POTASSIUM ION; PROTON TRANSPORTING ADENOSINE TRIPHOSPHATE SYNTHASE; WATER;

ARTICLE; CATALYSIS; CATION TRANSPORT; DISSOCIATION CONSTANT; ENZYME ANALYSIS; HYDROLYSIS; METADYNAMICS METHOD; METAL BINDING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; QUANTUM MECHANICS; SOLVATION; WATER ANALYSIS;

ADENOSINE TRIPHOSPHATASES; CATALYSIS; CATIONS; HSC70 HEAT-SHOCK PROTEINS; HYDROLYSIS; MAGNESIUM; POTASSIUM; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; WATER;

EID: 33845922101     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja064117k     Document Type: Article

References (51)

1. Liu, Y.; Gampert, L.; Nething, K.; Steinacker, J. M. Frontiers Biosci. 2006, 11, 2802-2827.
2. Chapell, T. G.; Welch, W. J.; Schlossman, D. M.; Palter, K. B. Schlesinger, M. J.; Rothman, J. E. Cell 1986, 45, 3-13.
3. Flaherty, K. M.; DeLuca-Flaherty, C.; McKay, D. B. Nature 1990, 346, 623-628.
4. Boyer, P. D. In Nobel Lectures, Chemistry 1996-2000; Grenthe, I., Ed.; World Scientific Publishing: Singapore, 2003; p 120.
5. Boyer, P. D. Annu. Rev. Biochem. 1997, 66, 717-749.
6. Pollard, T. D. Mol. Biol. Cell 2004, 15, 11A.
7. Senior, A. E.; Nadanaciva, S.; Weber, J. Biochim. Biophys. Acta 2002, 1553, 188-211.
8. Dittrich, M.; Hayashi, S.; Schulten, K. Biophys. J. 2004, 87, 2954-2967.
9. Nojii, H.; Yasuda, T.; Yoshida, M.; Kinoshita, K. Nature 1997, 386, 299-302.
10. Böckmann, R. A.; Grubmüller, H. Nat. Struct. Biol. 2002, 9, 198-202.
11. Dittrich, M.; Hayashi, S.; Schluten, K. Biophys. J. 2003, 85, 2253-2266.
12. Wilbanks, S. M.; McKay, D. B. Biochemistry 1998, 37, 7456-7462.
13. Sousa, M. C.; McKay, D. Biochemistry 1998, 7, 15392-15399.
14. Wang, H.; Oster, G. Nature 1998, 391, 510-513.
15. Stock, D.; Leslie, A. G. W.; Walker, J. E. Science 1999, 286, 1700-1705.
16. Seelert, H.; Poetsch, A.; Dencher, N. A.; Engel, A.; Stahlberg, H.; Muller, D. J. Nature 2000, 405, 418-419.
17. Smith, D. E.; Tans, S. J.; Smith, S. B.; Grimes, S.; Anderson, D. L.; Bustamante, C. Nature 2001, 413, 732-738.
18. Palleros, D. R.; Reid, K. L.; Shi, L.; Welch, W. J.; Fink, A. L. Nature 1993, 365, 664-666.
19. O'Brien, M. C.; McKay, D. B. J. Biol. Chem. 1995, 270, 2247-2250.
20. Kabsch, W.; Mannherz, H. G.; Suck, D.; Pai, E. F.; Holmes, K. C. Nature 1990, 347, 37-44.
21. Flathery, K. M.; McKay, D. B.; Kabsch, W.; Holmes, K. C. Proc. Natl. Acad. Sci. U.S.A. 1991, 88, 5041-5045.
22. Akola, J.; Jones, R. O. J. Phys. Chem. B 2003, 107, 11774-11783.
23. Akola, J.; Jones, R. O. J. Phys. Chem. B 2006, 110, 8121-8129.
24. Carloni, P.; Röthlisberger, U.; Parrinello, M. Acc. Chem. Res. 2002, 35, 455-464.
25. Gervasio, F.; Laio, A.; Iannuzzi, M.; Parrinello, M. Chem.-Eur. J. 2004, 10, 4846-4852.
26. Gervasio, F. L.; Boero, M.; Parrinello, M. Angew. Chem., Int. Ed. 2006, 45, 5606-5609.
27. Laio, A.; Parrinello, M. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 12562-12566.
28. Iannuzzi, M.; Laio, A.; Parrinello, M. Phys. Rev. Lett. 2003, 90, 238302.
29. Experimental coordinates from Brookhaven Protein Data Bank, accession number 2bup for Hsc70-T13.G mutant.
30. Cornell, W. D.; Cieplack, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M. Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
31. Laio, A.; VandeVondele, J.; Röthlisberger, U. J. Chem. Phys. 2002, 116, 6941-6947.
32. Laio, A.; VandeVondele, J.; Röthlisberger, U. J. Phys. Chem. B 2002, 106, 7300-7307.
33. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
34. CPMD; Copyright IBM Corp. 1990-2001, Copyright MPI für Festkörperforschung, Stuttgart, 1997-2004.
35. Baker, N. A.; Sept, D.; Joseph, S.; Holst, M. J.; McCammon, J. A. Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 10037-10041 (http://apbs.sourceforge.net/).
36. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138.
37. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264-6271.
38. Boero, M.; Tateno, M.; Terakura, K.; Oshiyama, A. J. Chem. Theory Comput. 2005, 1, 925-934.
39. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006.
40. Louie, S. G.; Froyen, F.; Cohen, M. L. Phys. Rev. B 1982, 26, 1738-1742.
41. Nosé, S. Mol. Phys. 1984, 52, 255-268.
42. Nosé, S. J. Chem. Phys. 1984, 81, 511-519.
43. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697.
44. Grossman, J. C.; Schwegeler, E.; Draeger, E. W.; Gygi, F.; Galli, G. J. Chem. Phys. 2004, 120, 300-311.
45. Boero, M.; Terakura, K.; Tateno, M. J. Am. Chem. Soc. 2002, 124, 8949-8957.
46. Laio, A.; Rodriguez-Fortea, A.; Gervasio, F. L.; Ceccarelli, M.; Parrinello, M. J. Phys. Chem. B 2005, 109, 6714-6721.
47. Ensing, B.; Laio, A.; Parrinello, M.; Klein, M. L. J. Phys. Chem. B 2005, 109, 6676-6687.
48. Gervasio, F. L.; Laio, A.; Parrinello, M.; Boero, M. Phys. Rev. Lett. 2005, 94, 158103.
49. VandeVondele, J.; Sprik, M. Phys. Chem. Chem. Phys. 2005, 7, 1363-1367.
50. Gruschus, J. M.; Greene, L. E.; Eisenberg, E.; Ferretti, J. A. Protein Sci. 2004, 13, 2029-2044.
51. Grigorenko, B. L.; Rogov, A. V.; Nemukhin, A. V. J. Phys. Chem B 2006, 110, 4407-4412.