Evaluation of molecular model-based discovery of ecto-5′-nucleotidase inhibitors on the basis of X-ray structures

Bioorganic and Medicinal Chemistry

Volumn 21, Issue 21, 2013, Pages 6616-6622

  Furtmann, Norbert ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

Comparative protein models; Docking; Ecto 5 nucleotidase; Small molecule inhibitors; Virtual screening; X ray structures

Indexed keywords

5' NUCLEOTIDASE; ECTO 5' NUCLEOTIDASE INHIBITOR; ENZYME INHIBITOR; SULFONAMIDE; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; COMPUTER ANALYSIS; CONTROLLED STUDY; DRUG IDENTIFICATION; DRUG PROTEIN BINDING; DRUG SCREENING; DRUG STRUCTURE; DRUG SYNTHESIS; ENZYME ACTIVE SITE; ENZYME STRUCTURE; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; MOLECULAR MODEL; QUALITY CONTROL; STRUCTURE ANALYSIS; X RAY;

COMPARATIVE PROTEIN MODELS; DOCKING; ECTO-5′-NUCLEOTIDASE; SMALL MOLECULE INHIBITORS; VIRTUAL SCREENING; X-RAY STRUCTURES;

5'-NUCLEOTIDASE; AMINO ACID SEQUENCE; BINDING SITES; CATALYTIC DOMAIN; DATABASES, PROTEIN; ENZYME INHIBITORS; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; SEQUENCE ALIGNMENT; SULFONAMIDES;

EID: 84885173408     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2013.08.021     Document Type: Article

References (34)

1. T. Knöfel, and N. Sträter J. Mol. Biol. 309 2001 239
2. N. Sträter Purinergic Signal. 2 2006 343
3. H. Zimmermann Biochem. J. 285 1992 345
4. S.P. Colgan, H.K. Eltzschig, T. Eckle, and L.F. Thompson Purinergic Signal. 2 2006 351
5. H. Zimmermann, M. Zebisch, and N. Sträter Purinergic Signal. 8 2012 437
6. B.B. Fredholm, A.P. Ijzerman, K.A. Jacobson, J. Linden, and C.E. Müller Pharmacol. Rev. 63 2011 1 34
7. T. Ohtsuka, P.S. Changelian, D. Bouïs, K. Noon, H. Harada, V.N. Lama, and D.J. Pinsky J. Immunol. 185 2010 1321
8. B. Zhang Cancer Res. 70 2010 6407
9. B. Zhang OncoImmunology 1 2012 67
10. D.W. Hoskin, J.S. Mader, S.J. Furlong, D.M. Conrad, and J. Blay Int. J. Oncol. 32 2008 527
11. X. Zhi, S. Chen, P. Zhou, Z. Shao, L. Wang, Z. Ou, and L. Yin Metastasis 24 2007 439
12. X. Zhi, Y. Wang, X. Zhou, J. Yu, R. Jian, S. Tang, L. Yin, and P. Zhou Cancer Sci. 101 2010 2561
13. X. Zhou, X. Zhi, P. Zhou, S. Chen, F. Zhao, Z. Shao, Z. Ou, and L. Yin Oncol. Rep. 17 2007 1341
14. J. Stagg, U. Divisekera, N. McLaughlin, J. Sharkey, S. Pommey, D. Denoyer, K.M. Dwyer, and M.J. Smyth Proc. Natl. Acad. Sci. U.S.A. 107 2010 1547
15. J. Stagg, and M.J. Smyth Oncogene 29 2010 5346
16. T. Knöfel, and N. Sträter Nat. Struct. Biol. 6 1999 448
17. T. Knöfel, and N. Sträter J. Mol. Biol. 309 2001 255
18. R. Schultz-Heienbrok, T. Maier, and N. Sträter Protein Sci. 13 2004 1811
19. R. Schultz-Heienbrok, T. Maier, and N. Sträter Biochemistry 44 2005 2244
20. Nakakaga, N.; Kishishita, S.; Yokoyama, S.; Kuramitsu, S. Unpublished database entry, RCSB Protein Data Bank release November 13, 2007; PDB ID 2Z1A.
21. K. Knapp, M. Zebisch, J. Pippel, A. El-Tayeb, C.E. Müller, and N. Sträter Structure 20 2012 2161
22. M.S. García-Ayllón, F.J. Campoy, C.J. Vidal, and E. Muñoz-Delgado J. Neurosci. Res. 66 2001 656
23. E.J. Grondal, and H. Zimmermann Biochem. J. 245 1987 805
24. E. Braganhol, A.S. Tamajusuku, A. Bernardi, M.R. Wink, and A.M. Battastini Biochim. Biophys. Acta 1770 2007 1352
25. Y. Baqi, S.Y. Lee, J. Iqbal, P. Ripphausen, A. Lehr, A.B. Schleif, H. Zimmermann, J. Bajorath, and C.E. Müller J. Med. Chem. 53 2010 2076
26. P. Ripphausen, M. Freundlieb, A. Brunschweiger, H. Zimmermann, C.E. Müller, and J. Bajorath J. Med. Chem. 55 2012 6576
27. RCSB Protein Data Bank. http://www.rcsb.org (accessed March 1, 2013).
28. Molecular Operating Environment (MOE), 2012.10; Chemical Computing Group Inc., Montreal, Canada.
29. G.M. Morris, R. Huey, W. Lindstrom, M.F. Sanner, R.K. Belew, D.S. Goodsell, and A.J. Olson J. Comput. Chem. 16 2009 2785
30. OEChem, version 1.7.4, OpenEye Scientific Software, Inc., Santa Fe, NM, USA.
31. B.K. Shoichet, S.L. McGovern, B. Wei, and J.J. Irwin Curr. Opin. Chem. Biol. 6 2002 439
32. H. Fan, J.J. Irwin, B.M. Webb, G. Klebe, B.K. Shoichet, and A. Sali J. Chem. Inf. Model. 49 2009 2512
33. A.A. Ivanov, D. Barak, and K.A. Jacobson J. Med. Chem. 52 2009 3284
34. Michino, M.; Abola, W.; GPCR Dock 2008 Participants C.L. Brooks, J.S. Dixon, J. Moult, and R.C. Stevens Nat. Rev. Drug Disc. 8 2009 455