Homology modeling of 5-lipoxygenase and hints for better inhibitor design

Journal of Computer-Aided Molecular Design

Volumn 22, Issue 9, 2008, Pages 611-619

  Aparoy, P ^a   Reddy, R N ^b   Guruprasad, Lalitha ^a   Reddy, M R ^b   Reddanna, P ^a  

^a UNIVERSITY OF HYDERABAD   (India)

^b Rational Labs (P) Limited   (India)

Author keywords

5 LOX; Benzyl propargyl ethers; Homology modeling; Molecular docking; Soybean LOX 3

Indexed keywords

AMINO ACIDS; ETHERS; IRON; LIGANDS; MAMMALS; POLYUNSATURATED FATTY ACIDS;

5-LIPOXYGENASE; BENZYL PROPARGYL ETHER; ENERGY MINIMIZATION; HOMOLOGY MODELING; LIPOXYGENASES; MOLECULAR DOCKING; PROPARGYL ETHERS; PROTEIN MODELS; SOYBEAN LIPOXYGENASE; SOYBEAN LIPOXYGENASE-3;

ENZYMES;

1 BENZYLOXY 2 HEPTYN 4 OL; 1 [(METHYLBENZYL)OXY]HEPT 2 YN 4 OL; ARACHIDONATE 5 LIPOXYGENASE; ASPARAGINE; HISTIDINE; ISOLEUCINE; LIPOXYGENASE INHIBITOR; NORDIHYDROGUAIARETIC ACID; OXYGENASE INHIBITOR; [(HEPT 2 YN 1 YLSULFANYL)METHYL]BENZENE;

ACCURACY; AMINO ACID SEQUENCE; AMINO TERMINAL SEQUENCE; ARTICLE; BIOINFORMATICS; COMPUTER PROGRAM; CONTROLLED STUDY; CORRELATION FUNCTION; DRUG DESIGN; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME ACTIVE SITE; ENZYME INHIBITION; ENZYME STRUCTURE; IC 50; INFORMATION RETRIEVAL; MOLECULAR DOCKING; MOLECULAR MECHANICS; MOLECULAR MODEL; NUCLEOTIDE SEQUENCE; POTATO; PRIORITY JOURNAL; PROTEIN DOMAIN; SEQUENCE HOMOLOGY; SOYBEAN; STEREOCHEMISTRY; VALIDATION PROCESS;

EID: 50249152994     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-008-9180-0     Document Type: Article

References (54)

1. Gerwick WH (1994) Biochim Biophys Acta 1211:243
2. De Petrocellis L, Di Marzo V (1994) Prostaglandins Leukot Essent Fatty Acids 51:215
3. Funk CD (1996) Biochim Biophys Acta 1304:65
4. Yamamoto S, Suzuki H, Ueda N (1997) Prog Lipid Res 36:23
5. Zimmerman DC, Vick BA (1973) Lipids 8:264
6. Krieg P, Kinzig A, Heidt M, Marks F, Fürstenberger G (1998) Biochim Biophys Acta 1391:7
7. Boeglin WE, Kim RB, Brash AR (1998) Proc Natl Acad Sci USA 95:6744
8. Sun D, Elsea SH, Patel PI, Funk CD (1998) Cytogenet Cell Genet 81:79
9. Reddanna P, Whelan J, Maddipati KR, Reddy CC (1990) Methods Enzymol 187:268
10. Chen X, Reddanna P, Reddy GR, Kidd R, Hildebrandt G, Reddy CC (1998) Biochem Biophys Res Commun 243:438
11. Whelan J, Reddanna P, Nikolaev V, Hildebrandt G, Reddy CC (1988) In: Reddy CC, Hamilton GA, Madyastha KM (eds) Biological oxidation systems, vol 2. Academic Press, San Diego, CA, p 765
12. Nikolaev V, Reddanna P, Whelan J, Hildebrandt G, Reddy CC (1990) Biochem Biophys Res Commun 170:491
13. Rapoport SM, Schewe T, Wiesner R, Halangk W, Ludwig P, Janicke-Höhne M, Tannert C, Hiebsch C, Klatt D (1979) Eur J Biochem 96:545
14. Brash AR (1999) J Biol Chem 274:23679
15. Shibata D, Axelrod B (1995) J Lipid Mediat Cell Signal 12:213
16. Minor W, Steczko J, Stec B, Otwinowski Z, Bolin JT, Walter R, Axelrod B (1996) Biochemistry 35:10687
17. Prigge ST, Boyington JC, Faig M, Doctor KS, Gaffney BJ, Amzel LM (1997) Biochimie 79:629
18. Sunitha M, Matthias W, Igor I, Sven H, Gerhard F, Peter K, Reddanna P, Hartmut K (2005) J Biol Chem 280:36633
19. Bigby TD, Levy BD, Serhan CN (1998) In: Drazen JM, Dahlén S-E, Lee TH (eds) Five-lipoxygenase products in asthma. Marcel Dekker, New York, p 125
20. Funk CD (2001) Science 294:1871
21. Dixon RA, Diehl RE, Opas E, Rands E, Vickers PJ, Evans JF, Gillard JW, Miller DK (1990) Nature 343:282
22. Chang M, Rao MK, Reddanna P, Li CH, Tu CP, Corey EJ, Reddy CC (1987) Arch Biochem Biophys 259:536
23. Reddanna P, Sandeep Prabhu K, Whelan J, Reddy CC (2003) Arch Biochem Biophys 413:158
24. Fitzaimmons BJ, Rokach J (1989) In: Rokach J (ed) Leukotrienes and lipoxygenases. Elsevier, New York, NY, p 427
25. Reddanna P, Rao MK, Reddy CC (1985) FEBS Lett 193:39
26. Barhate NB, Reddy CM, Reddy PS, Wakharkar RD, Reddanna P (2002) Indian J Biochem Biophys 39:264
27. Du L, Zhang Z, Luo X, Chen K, Shen X, Jiang H (2006) J Biol Chem 139:715
28. Hammarberg T, Provost P, Persson B, Rådmark O (2000) J Biol Chem 295:38787
29. Hemak J, Gale D, Brock TG (2002) J Mol Model 8:102
30. Bindu PH, Sastry GM, Sastry GN (2004) Biochem Biophys Res Commun 320:461
31. Werz O, Tretiakova I, Michel A, Ulke-Lemee A, Hörnig M, Franke L, Schneider G, Samuelsson B, Rådmark O, Steinhilber D (2005) Proc Natl Acad Sci USA 102:13164
32. Skrzypczak-Jankun E, Borbulevych OY, Jankun J (2004 Acta Crystallogr D Biol Crystallogr 60:613
33. INSIGHT II. (2000) Molecular Modeling Software. Accelrys, Inc., San Diego, USA
34. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) Nucleic Acids Res 28:235
35. Homology user guide, Accelrys, Inc., San Diego, USA (1999)
36. CHARMM user guide, Accelrys, Inc., San Diego, USA (1999)
37. Profile-3D user guide, Accelrys, Inc., San Diego, USA (1999)
38. Laskowski RA, Moss DS, Thornton JM (1993) J Mol Biol 231:1049
39. Colovos C, Yeates TO (1993) Protein Sci 2:1511
40. Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) J Mol Biol 267:727
41. Sansom CE, Wu J, Weber IT (1992) Protein Eng 5:659
42. Montgomery JA, Niwas S, Rose JD, Secrist JA 3rd, Babu YS, Bugg CE, Erion MD, Guida WC, Ealick SE (1993) J Med Chem 36:55
43. Erion MD, Stoeckler JD, Guida WC, Walter RL, Ealick SE (1997) Biochemistry 36:11735
44. Reddy MR, Viswanadhan VN, Erion MD (1998) In: Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design, vol 2. Kluwer Academic Publishers, New York, NY, p 85
45. Reddy RN, Mutyala R, Aparoy P, Reddanna P, Reddy MR (2007) Curr Pharm Des 13:3505
46. Reddy MR, Erion MD (2005) Curr Pharm Des 11:283
47. Reddy MR, Erion MD (2001) J Am Chem Soc 123:6246
48. Singh UC, Weiner PK, Caldwell JK, Kollman PA (1986) AMBER version 3.0. University of California, San Francisco, CA
49. Needleman SB, Wunch CD (1970) J Mol Biol 48:443
50. Prigge ST, Boyington JC, Faig M, Doctor KS, Gaffney BJ (1997) Biochimie 79:629
51. Zhang YY, Lind B, Radmark O, Samuelsson B (1993) J Biol Chem 268:2535
52. Hammerberg T, Zhang YY, Lind B, Radmark O, Samuelsson B (1995) Eur J Biochem 230:401
53. QUANTA, Accelrys Inc., San Diego, CA, USA (2000)
54. Brash AR (1999) J Biol Chem 274:23679