Interaction mode and selectivity of the 2PU inhibitor with the CDK4 and CDK2 cyclin-dependant kinases: A molecular dynamics study

Journal of Molecular Structure: THEOCHEM

Volumn 849, Issue 1-3, 2008, Pages 62-75

  Aixiao, Li ^a,b   Florent, Barbault ^a   François, Maurel ^a   Michel, Delamar ^a   Baoshan, Wang ^b  

^a UNIVERSITÉ PARIS DIDEROT   (France)

^b WUHAN UNIVERSITY   (China)

Author keywords

Cyclin dependant kinases; Molecular dynamics; Selective inhibitor

Indexed keywords

EID: 38049125590     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.10.015     Document Type: Article

References (37)

1. Morgan D.O. Nature 374 (1995) 131
2. Dobes P., Otyepka M., Strnad M., and Hobza P. Chemistry 12 (2006) 4297
3. Morgan D.O. Annu. Rev. Cell Dev. Biol. 13 (1997) 261
4. Murray A.W. Cell 116 (2004) 221
5. Webster K.R. Expert Opin. Investig. Drugs 7 (1998) 865
6. Garrett M.D., and Fattaey A. Curr. Opin. Genet. Dev. 9 (1999) 104
7. Glab N., Labidi B., Qin L.X., Trehin C., Bergounioux C., and Meijer L. FEBS Lett. 353 (1994) 207
8. Kitagawa M., Okabe T., Ogino H., Matsumoto H., Suzuki-Takahashi I., Kokubo T., Higashi H., Saitoh S., Taya Y., and Yasuda H. Oncogene 8 (1993) 2425
9. Losiewicz M.D., Carlson B.A., Kaur G., Sausville E.A., and Worland P.J. Biochem. Biophys. Res. Commun. 201 (1994) 589
10. Zaharevitz D.W., Gussio R., Leost M., Senderowicz A.M., Lahusen T., Kunick C., Meijer L., and Sausville E.A. Cancer Res. 59 (1999) 2566
11. Hoessel R., Leclerc S., Endicott J.A., Nobel M.E., Lawrie A., Tunnah P., Leost M., Damiens E., Marie D., Marko D., Niederberger E., Tang W., Eisenbrand G., and Meijer L. Nat. Cell Biol. 1 (1999) 60
12. Kent L.L., Hull-Campbell N.E., Lau T., Wu J.C., Thompson S.A., and Nori M. Biochem. Biophys. Res. Commun. 260 (1999) 768
13. Crews C.M., and Mohan R. Curr. Opin. Chem. Biol. 4 (2000) 47
14. Ikuta M., Kamata K., Fukasawa K., Honma T., Machida T., Hirai H., Suzuki-Takahashi I., Hayama T., and Nishimura S. J. Biol. Chem. 276 (2001) 27548
15. Gray N., Detivaud L., Doerig C., and Meijer L. Curr. Med. Chem. 6 (1999) 859
16. Jiang Y., Zou J., and Gui C. J. Mol. Model. 11 (2005) 509
17. Zhang B., Tan V.B., Lim K.M., and Tay T.E. J. Comput. Aided Mol. Des. 20 (2006) 395
18. Otyepka M., Kriz Z., and Koca J. J. Biomol. Struct. Dyn. 20 (2002) 141
19. Park H., Yeom M.S., and Lee S. Chembiochem 5 (2004) 1662
20. Heady L., Fernandez-Serra M., Mancera R.L., Joyce S., Venkitaraman A.R., Artacho E., Skylaris C.K., Ciacchi L.C., and Payne M.C. J. Med. Chem. 49 (2006) 5141
21. Sims P.A., Wong C.F., and McCammon J.A. J. Med. Chem. 46 (2003) 3314
22. Singh S.K., Dessalew N., and Bharatam P.V. Eur. J. Med. Chem. 41 (2006) 1310
23. Yang L., Tan C.H., Hsieh M.J., Wang J., Duan Y., Cieplak P., Caldwell J., Kollman P.A., and Luo R. Biophysics 110 (2006) 13166
24. Wang J., Wolf R.M., Caldwell J.W., Kollman P.A., and Case D.A. J. Comput. Chem. 25 (2004) 1157
25. Fox T., and Kollman P.A. J. Phys. Chem. B 102 (1998) 8070
26. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004.
27. Jorgensen W.L., Chandrasekhar J., and Madura J.D. J. Chem. Phys. 79 (1983) 926
28. Darden T., York D., and Pedersen L. J. Chem. Phys. 98 (1993) 10089
29. Ryckaert J.P., Ciccotti G., and Berendsen H.J.C. J. Comp. Phys. 23 (1997) 327
30. Goodsell D.S., and Olson A.J. Proteins 8 (1990) 195
31. Morris G.M., Goodsell D.S., Halliday R.S., Huey R., Hart W.E., Belew R.K., and Olson A.J. J. Comput. Chem. 19 (1998) 1639
32. Connolly M.L. J. Appl. Crystallogr. 16 (1983) 548
33. Sitkoff D., Sharp K.A., and Honig B. Biophys. Chem. 51 (1994) 397
34. Sitkoff D., Sharp K.A., and Honig B. J. Phys. Chem. 98 (1994) 1978
35. Koradi R., Billeter M., and Wuthrich K. J. Mol. Graph. 14 (1996) 51
36. Wallace A.C., Laskowski R.A., and Thornton J.M. Protein Eng. 8 (1995) 127
37. De Bondt H.L., Rosenblatt J., Jancarik J., Jones H.D., Morgan D.O., and Kim S.H. Nature 363 (1993) 595