Probing possible egress channels for multiple ligands in human CYP3A4: A molecular modeling study

Journal of Molecular Modeling

Volumn 16, Issue 4, 2010, Pages 607-614

  Krishnamoorthy, Navaneethakrishnan ^a   Gajendrarao, Poornima ^a   Thangapandian, Sundarapandian ^a   Lee, Yuno ^a   Lee, Keun Woo ^a  

^a Gyeongsang National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

CYTOCHROME P450 3A4; KETOCONAZOLE; LIGAND; ANTIFUNGAL AGENT; CYP3A4 PROTEIN, HUMAN; CYTOCHROME P450 3A;

ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; EGRESS CHANNEL; HUMAN; MEMBRANE CHANNEL; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; REGULATORY MECHANISM; CHEMISTRY; DRUG ANTAGONISM; DRUG EFFECT; METABOLISM; PROTEIN BINDING; PROTEIN CONFORMATION;

ANTIFUNGAL AGENTS; CYTOCHROME P-450 CYP3A; HUMANS; KETOCONAZOLE; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION;

EID: 77954609337     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0571-5     Document Type: Article

References (33)

1. Guengerich FP (1994) Toxicol Lett 70:133-138.
2. Guengerich FP (2008) Chem Res Toxicol 21:70-83.
3. Lamb DC, Waterman MR, Kelly SL, Guengerich FP (2007) Curr Opin Biotechnol 18:504-512.
4. Williams JA, Hyland R, Jones BC, Smith DA, Hurst S, Goosen TC, Peterkin V, Koup JR, Ball SE (2004) Drug Metab Dispos 32:1201-1208.
5. Williams PA, Cosme J, Vinkovic DM, Ward A, Angove HC, Day PJ, Vonrhein C, Tickle IJ, Jhoti H (2004) Science 305:683-686.
6. Yano JK, Wester MR, Schoch GA, Griffin KJ, Stout CD, Johnson EF (2004) J Biol Chem 279:38091-38094.
7. Ekroos M, Sjogren T (2006) Proc Natl Acad Sci USA 103:13682- 13687.
8. Wade RC, Winn PJ, Schlichting I, Sudarko (2004) J Inorg Biochem 98:1175-1182.
9. Cojocaru V, Winn PJ, Wade RC (2007) Biochim Biophys Acta 1770:390-401.
10. Ludemann SK, Lounnas V, Wade RC (2000) J Mol Biol 303:797-811.
11. Winn PJ, Ludemann SK, Gauges R, Lounnas V, Wade RC (2002) Proc Natl Acad Sci USA 99:5361-5366.
12. Schleinkofer K, Sudarko WPJ, Ludemann SK, Wade RC (2005) EMBO Rep 6:584-589.
13. Yaffe E, Fishelovitch D, Wolfson HJ, Halperin D, Nussinov R (2008) Proteins 73:72-86.
14. Discovery Studio 2.0 User Guide (2005) Accelrys Inc, San Diego, CA, USA.
15. Spoel DV, Lindahl E, Hess B, Groenhof G, Mark AE, Berendsen HJC (2005) J Comp Chem 26:1701-1718.
16. Schuettelkopf AW, van Aalten DMF (2004) Acta Crystallogr D 60:1355-1363.
17. Van Gunsteren WF, Billeter SR, Eising AA, Hunenberger PH, Kuger P, Mark AE, Scott WRP, Tironi IG (1996) The GROMOS96 manual and user guide. Biomos, Zurich.
18. Berendsen HJC, Postma JPM, van Gunsteren WF, Hermans J (1981) Interaction models for water in relation to protein hydration. In: pullman B (ed) Intermolecular forces. Reidel, Dordrecht, pp 331-342.
19. Hess B, Bekker H, Fraaije J, Berendsen HJC (1997) J Comp Chem 18:1463-1472.
20. Miyamoto S, Kollman PA (1992) J Comp Chem 13:952-962.
21. Scott EE, White MA, He YA, Johnson EF, Stout CD, Halpert JR (2004) J Biol Chem 279:27294-27301.
22. Wester MR, Johnson EF, Marques-Soares C, Dansette PM, Mansuy D, Stout CD (2003) Biochemistry 42:6370-6379.
23. Williams PA, Cosme J, Ward A, Angove HC, Matak Vinkovic D, Jhoti H (2003) Nature 424:464-468.
24. Otyepka M, Skopalík J, Anzenbacherová E, Anzenbacher P (2007) Biochim Biophys Acta 1770:376-389.
25. Poulos TL (2003) Proc Natl Acad Sci USA 23:13121-13122.
26. Roussel F, Khan KK, Halpert JR (2000) Arch Biochem Biophys 374:269-278.
27. Park H, Lee S, Suh J (2005) J Am Chem Soc 127:13634-13642.
28. Li W, Liu H, Luo X, Zhu W, Tang Y, Halpert JR, Jiang H (2007) Drug Metab Dispos 35:689-696.
29. Scott EE, He YQ, Halpert JR (2002) Chem Res Toxicol 15:1407- 1413.
30. Li W, Liu H, Scott EE, Grater F, Halpert JR, Luo X, Shen J, Jiang H (2005) Drug Metab Dispos 33:910-919.
31. Podust LM, Poulos TL, Waterman MR (2001) Proc Natl Acad Sci USA 98:3068-3073.
32. Raag R, Li H, Jones BC, Poulos TL (1993) Biochemistry 32:4571-4578.
33. Li H, Poulos TL (1997) Nat Struct Biol 4:140-146.