Charge-density study on cyclosporine A

Acta Crystallographica Section D: Biological Crystallography

Volumn 65, Issue 3, 2009, Pages 284-293

  Johnas, S K J ^a   Dittrich, B ^b   Meents, A ^a   Messerschmidt, M ^a   Weckert, E F ^a  

^a DESY   (Germany)

^b UNIVERSITY OF GÖTTINGEN   (Germany)

Author keywords

Charge density studies; Cyclosporine A

Indexed keywords

CYCLOSPORIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; PROTEIN CONFORMATION; STATIC ELECTRICITY; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; CYCLOSPORINE; ELECTRONS; MODELS, MOLECULAR; PROTEIN CONFORMATION; STATIC ELECTRICITY;

EID: 61349087859     PISSN: 09074449     EISSN: 13990047     Source Type: Journal    
DOI: 10.1107/S0907444908040602     Document Type: Article

References (69)

1. Allen, F. H., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (2004). International Tables for Crystallography, Vol. C, edited by E. Prince, pp. 790-811. Dordrecht: Kluwer Academic Publishers.
2. Afonine, P. V., Grosse-Kunstleve, R. W., Adams, P. D., Lunin, V. Y. & Urzhumtsev, A. (2007). Acta Cryst. D63, 1194-1197.
3. Bader, R. F. W. (1990). Atoms in Molecules: A Quantum Theory. Oxford: Clarendon Press.
4. Burnett, M. N. & Johnson, C. K. (1996). ORTEP-III. Oak Ridge National Laboratory Report ORNL-6895. Oak Ridge, Tennessee, USA.
5. Dauter, Z., Lamzin, V. S. & Wilson, K. S. (1997). Curr. Opin. Struct. Biol. 7, 681-688.
6. Dittrich, B., Hübschle, C. B., Luger, P. & Spackman, M. A. (2006). Acta Cryst. D62, 1325-1335.
7. Dittrich, B., Koritsánszky, T. & Luger, P. (2004). Angew. Chem. Int. Ed. 43, 2718-2721.
8. Dittrich, B., Koritsánszky, T., Volkov, A., Mebs, S. & Luger, P. (2007). Angew. Chem. Int. Ed. 46, 2935-2938.
9. Dittrich, B., Munshi, P. & Spackman, M. A. (2007). Acta Cryst. B63, 505-509.
10. Dominiak, P. M., Volkov, A., Li, X., Messerschmidt, M. & Coppens, P. (2007). J. Chem. Theor. Comput. 3, 232-247.
11. Dunitz, J. D., Schomaker, V. & Trueblood, K. N. (1988). J. Phys. Chem. 92, 856-867.
12. Flaig, R., Koritsánszky, T. S., Dittrich, B., Wagner, A. & Luger, P. (2002). J. Am. Chem. Soc. 124, 3407-3417.
13. Frisch, M. J. et al. (1995). Gaussian 94, revision B3. Gaussian Inc., Pittsburgh, Pennsylvania, USA.
14. Guillot, B., Jelsch, C., Podjarny, A. & Lecomte, C. (2008). Acta Cryst. D64, 567-588.
15. Guillot, B., Viry, L., Guillot, R., Lecomte, C. & Jelsch, C. (2001). J. Appl. Cryst. 34, 214-223.
16. Hammersley, A. P., Svensson, S. O. & Thompson, A. (1994). Nucl. Instrum. Methods Phys. Res. A, 346, 312-321.
17. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
18. Hartmann, K. (2003). Doktorarbeit. Zentrum für Kinderheilkunde und Jugendmedizin der Albert-Ludwigs-Universität Freiburg im Breisgau, Germany.
19. Hirshfeld, F. L. (1976). Acta Cryst. A32, 239-244.
20. Housset, D., Benabicha, F., Pichon-Pesme, V., Jelsch, C., Maierhofer, A., David, S., Fontecilla-Camps, J. C. & Lecomte, C. (2000). Acta Cryst. D56, 151-160.
21. Hübschle, C. B., Luger, P. & Dittrich, B. (2007). J. Appl. Cryst. 40, 623-627.
22. Husák, M., Kratochvíl, B. & Císarová, I. (2000). Collect. Czech. Chem. Commun. 65, 1950-1958.
23. Husák, M., Kratochvíl, B., Jegorov, A., Mater'ha, V., Stuchĺk, M. & Andryásek, T. (1996). Z. Kristallogr. 211, 313-318.
24. Jelsch, C., Pichon-Pesme, V., Lecomte, C. & Aubry, A. (1998). Acta Cryst. D54, 1306-1318.
25. Jelsch, C., Teeter, M. M., Lamzin, V., Pichon-Pesme, V., Blessing, R. H. & Lecomte, C. (2000). Proc. Natl Acad. Sci. USA, 97, 3171-3176.
26. Johnas, S. K. J., Morgenroth, W. & Weckert, E. (2006). Jahresber. HASYLAB, DESY, pp. 325-328.
27. Johnson, C. K. & Levy, H. A. (1974). International Tables for X-ray Crystallography, Vol. IV, edited by J. A. Ibers & W. C. Hamilton, pp. 311-335. Birmingham: The Kynoch Press.
28. Kabsch, W. (1993). J. Appl. Cryst. 26, 795-800.
29. Kalinowski, R., Dittrich, B., Hübschle, C. B., Paulmann, C. & Luger, P. (2007). Acta Cryst. B63, 753-767.
30. Kallen, J., Sedrani, R., Zenke, G. & Wagner, J. (2005). J. Biol. Chem. 280, 21965-21971.
31. Kendal, M. G. & Stuart, A. (1958). The Advanced Theory of Statistics. London: Griffin.
32. Knott, R. B., Capel, M., Hansen, S. & Handschumacher, R. E. (1995). J. Appl. Cryst. 28, 546-552.
33. Knott, R. B., Schefer, J. & Schoenborn, B. P. (1990). Acta Cryst. C46, 1528-1533.
34. Koritsánszky, T. S. & Coppens, P. (2001). Chem. Rev. 101, 1583-1627.
35. Kurki-Suonio, K. (1977). Isr. J. Chem. 16, 115-123.
36. Lecomte, C., Aubert, E., Legrand, V., Porcher, F., Pillet, S., Guillot, B. & Jelsch, C. (2005). Z. Kristallogr. 220, 373-384.
37. Lecomte, C., Guillot, B., Muzet, N., Pichon-Pesme, V. & Jelsch, C. (2004). Cell. Mol. Life Sci. 61, 774-782.
38. Loosli, H.-R., Kessler, H., Oschkinat, H., Weber, H.-P., Petcher, T. J. & Widmer, A. (1985). Helv. Chim. Acta, 68, 682-704.
39. Lüllmann, H., Mohr, K. & Wehling, M. (2003). Pharmakologie und Toxikologie, 15th ed. Stüttgart: Thieme.
40. Matta, C. F. & Bader, R. F. W. (2003). Proteins, 52, 360-399.
41. Mebs, S., Messerschmidt, M. & Luger, P. (2006). Z. Kristallogr. 221, 656-664.
42. Meents, A., Dittrich, B., Johnas, S. K. J., Thome, V. & Weckert, E. F. (2008). Acta Cryst. B64, 42-49.
43. Mikol, V. & Duc, D. (1994). Acta Cryst. D50, 543-549.
44. Mikol, V., Kallen, J., Pflügl, G. & Walkinshaw, M. D. (1993). J. Mol. Biol. 234, 1119-1130.
45. Moy, J. P., Hammersley, A. P., Svensson, S. O., Thompson, A., Brown, K., Claustre, L., Gonzalez, A. & McSweeney, S. (1996). J. Synchrotron Rad. 3, 1-5.
46. Novartis (1989). Deutsches Patent DE 38 43 054 C2.
47. Petcher, T. J., Weber, H.-P. & Rüegger, A. (1976). Helv. Chim. Acta, 59, 1480-1489.
48. Petrova, T. & Podjarny, A. (2004). Rep. Prog. Phys. 67, 1565-1605.
49. Pflügl, G., Kallen, J., Schirmer, T., Jansonius, J. N., Zurini, M. G. & Walkinshaw, M. D. (1993). Nature (London), 361, 91-94.
50. Pohl, E., Herbst-Irmer, R. & Sheldrick, G. M. (1995). Helv. Chim. Acta, 78, 355-366.
51. Rödel, E., Messerschmidt, M., Dittrich, B. & Luger, P. (2006). Org. Biomol. Chem. 4, 475-481.
52. Rosenfield, R. E., Trueblood, K. N. & Dunitz, J. D. (1978). Acta Cryst. A34, 828-829.
53. Rüegger, A., Kuhn, M., Lichti, H., Loosli, H. R., Huguenin, R., Quiquerez, C. & von Wartburg, A. (1976). Helv. Chim. Acta, 59, 1075-1092.
54. Schmidt, A. & Lamzin, V. S. (2002). Curr. Opin. Struct. Biol. 12, 698-703.
55. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
56. Spitzfaden, C., Weber, H.-P., Braun, W., Kallen, J., Wider, G., Widmer, H., Walkinshaw, M. D. & Wüthrich, K. (1992). FEBS Lett. 300, 291-300.
57. Sykes, P. (1988). Reaktionsmechanismen der Organischen Chemie. Weinheim: VCH Verlagsgesellschaft.
58. Thériault, Y., Logan, T. M., Meadows, R., Yu, L., Olejniczak, E. T., Holzmann, T. F., Simmer, R. L. & Fesik, S. W. (1993). Nature (London), 361, 88-91.
59. Volkov, A., Abramov, Y., Coppens, P. & Gatti, C. (2000). Acta Cryst. A56, 332-339.
60. Volkov, A., Li, X., Koritsánszky, T. S. & Coppens, P. (2004). J. Phys. Chem. A, 108, 4283-4300.
61. Volkov, A., Macchi, P., Farrugia, L. J., Gatti, C., Mallinson, P. R., Richter, T. & Koritsánszky, T. S. (2006). XD2006. A Computer Program Package for Multipole Refinement, Topological Analysis of Charge Densities and Evaluation of Intermolecular Energies from Experimental or Theoretical Structure Factors. http://xd.chem.buffalo.edu/
62. Volkov, A., Messerschmidt, M. & Coppens, P. (2007). Acta Cryst. D63, 160-170.
63. Vrielink, A. & Sampson, N. (2003). Curr. Opin. Struct. Biol. 13, 709-715.
64. Watkin, D. (1994). Acta Cryst. A50, 411-437.
65. Weber, C., Wider, G., von Freyberg, B., Traber, R., Braun, W., Widmer, H. & Wüthrich, K. (1991). Biochemistry, 30, 6563-6574.
66. Wenger, R. M., France, J., Bovermann, G., Walliser, L., Widmer, A. & Widmer, H. (1994). FEBS Lett. 340, 255-259.
67. Wu, G., Rodrigues, B. L. & Coppens, P. (2002). J. Appl. Cryst. 35, 356-359.
68. Zaleski, J., Wu, G. & Coppens, P. (1998). J. Appl. Cryst. 31, 302-304.
69. Zarychta, B., Pichon-Pesme, V., Guillot, B., Lecomte, C. & Jelsch, C. (2007). Acta Cryst. A63, 108-125.