A density functional investigation of the extradiol cleavage mechanism in non-heme iron catechol dioxygenases

Journal of Biological Inorganic Chemistry

Volumn 8, Issue 4, 2003, Pages 409-418

  Deeth, Robert J ^a   Bugg, Timothy D H ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

Catechol dioxygenase; Density functional theory; Non heme iron active site

Indexed keywords

EPOXIDE; HYDROXIDE; IRON CATECHOL DIOXUGENASE; OXYGEN; OXYGENASE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; ELECTRON TRANSPORT; ENZYME ACTIVE SITE; ENZYME BINDING; ENZYME KINETICS; ENZYME MECHANISM; ENZYME STRUCTURE; PRIORITY JOURNAL; PROTEIN DEGRADATION; PROTEIN MOTIF; PROTON TRANSPORT; THEORY; THERMAL ANALYSIS; THERMODYNAMICS;

EID: 0038627547     PISSN: 09498257     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00775-002-0430-7     Document Type: Article

References (29)

1. Solomon EI, Brunold TC, Davis MI, Kemsley JN, Lee SK, Lehnert N, Neese F, Skulan AJ, Yang YS, Zhou J (2000) Chem Rev 100:235-349
2. Spence EL, Langley GJ, Bugg TDH (1996) J Am Chem Soc 118:8336-8343
3. Sanvoisin J, Langley GJ, Bugg TDH (1995) J Am Chem Soc 117:7836-7837
4. Winfield CJ, Al-Mahrizy Z, Gravestock M, Bugg TDH (2000) J Chem Soc Perkin Trans 1 3277-3289
5. Bugg TDH, Lin G (2001) Chem Commun 941-952
6. Jo DH, Chiou YM, Que L Jr (2001) Inorg Chem 40:3181-3190
7. Lange SJ, Que L Jr (1998) Curr Opin Chem Biol 2:159-172
8. Shu LJ, Chiou YM, Orville AM, Miller MA, Lipscomb JD, Que L Jr (1995) Biochemistry 34:6649-6659
9. Lin G, Reid G, Bugg TDH (2001) J Am Chem Soc 123:5030-5039
10. Baerends EJ, Bérces A, Bo C, Boerrigter PM, Cavallo L, Deng L, Dickson RM, Ellis DE, Fan L, Fischer TH, Fonseca Guerra C, van Gisbergen SJA, Groeneveld JA, Gritsenko OV, Harris FE, van den Hoek P, Jacobsen H, van Kessel G, Kootstra F, van Lenthe E, Osinga VP, Philipsen PHT, Post D, Pye CC, Ravenek W, Ros P, Schipper PRT, Schreckenbach G, Snijders JG, Sola M, Swerhone D, te Velde G, Vernooijs P, Versluis L, Visser O, van Wezenbeek E, Wiesenekker G, Wolff SK, Woo TK, Ziegler T (2000) Amsterdam density functional program. Scientific Computing and Modelling, Free University, Amsterdam
11. Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2:41
12. Versluis L, Ziegler T (1988) J Chem Phys 88:322-328
13. Fonseca Guerra C, Snijders JG, te Velde G, Baerends EJ (1998) Theor Chem Acc 99:391
14. Bendix J, Deeth RJ, Weyhermuller T, Bill E, Wieghardt K (2000) Inorg Chem 39:930-938
15. Deeth RJ (1999) J Am Chem Soc 121:6074-6075
16. Thapper A, Deeth RJ, Nordlander E (1999) Inorg Chem 38:1015-1018
17. Bray MR, Deeth RJ, Paget VJ, Sheen PD (1997) Int J Quantum Chem 61:85-91
18. Bray MR, Deeth RJ, Paget VJ (1996) Prog React Kinet 21:169- 214
19. Scherlis DA, Estrin DA (2002) Int J Quantum Chem 87:158-166
20. Siegbahn PEM (2001) J Comput Chem 22:1634-1645
21. Ziegler T (1995) Can J Chem 73:743-761
22. Bertini I, Briganti F, Mangani S, Nolting HF, Scozzafava A (1994) Biochemistry 33:10777-10784
23. Noodleman L, Peng CY, Case DA, Mouesca JM (1995) Coord Chem Rev 144:199-244
24. Kuramochi H, Noodleman L, Case DA (1997) J Am Chem Soc 119:11442-11451
25. Bugg TDH, Sanvoisin J, Spence EL (1997) Biochem Soc Trans 25:81-85
26. Bugg TDH, Winfield CJ (1998) Nat Prod Rep 15:513-530
27. Bencini A, Bill E, Mariotti F, Totti F, Scozzafava A, Vargas A (2000) Inorg Chem 39:1418-1425
28. Sokolowski A, Adam B, Weyhermuller T, Kikuchi A, Hilden- brand K, Schnepf R, Hildebrandt P, Bill E, Wieghardt K (1997) Inorg Chem 36:3702-3710
29. Lam WWY, Bugg TDH (1994) J Chem Soc-Chem Commun 1163-1164