A model study of the IgA hinge region: An exploratory study of selected backbone conformations of MeCO-L-Pro-L-Thr-NH-Me

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 311-319

  Sahai, Michelle A ^a,b   Setiadi, David H ^a   Chass, Gregory A ^a,b,c,d   Pai, Emil F ^e   Penke, Botond ^f   Csizmadia, Imre G ^a,b,f  

^a Global Inst Compl Molec Mat Sci   (Canada)

^b UNIVERSITY OF TORONTO   (Canada)

^c Inst Sci d'Ingenierie S   (France)

^d CREIGHTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

^e UNIVERSITY OF TORONTO   (Canada)

^f UNIVERSITY OF SZEGED   (Hungary)

Author keywords

Ab initio MO computations; Dipeptide; Internal hydrogen bonding; MeCO Pro Thr NH ME; Proline; Threonine

Indexed keywords

IMMUNOGLOBULIN A; PROTEINASE;

AMINO ACID SEQUENCE; CONFERENCE PAPER; CONFORMATIONAL TRANSITION; ENERGY; ENZYME RELEASE; MODEL; NEISSERIA; PEPTIDE ANALYSIS; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEIN STABILITY; PROTEIN STRUCTURE; PROTEIN TARGETING; STRUCTURE ANALYSIS; THEORY;

EID: 1642451821     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.036     Document Type: Conference Paper

References (43)

1. Janeway C.A. Jr., Travers P., Hunt S., Walport M. Immunobiology: The Immune System in Health and Disease. third ed. 1997;Current Biology Ltd, Garland Publishing. pp. 3:2-3:4.
2. Underdown B.J., Sciff J.M. Annu. Rev. Immunol. 4:1986;389.
3. Kilian M., Mestecky J., Schrohenloher R.E. Infect. Immun. 26:1979;143.
4. Pohlner J., Halter R., Bayreuther K., Meyer T.F. Nature. 325:1987;458.
5. Mortensen S.B., Kilian M. Infect. Immun. 45:1984;550.
6. Spooner R.K., Russell W.C., Thirkell D. Infect. Immun. 60:1992;2544.
7. Plaut A.G., Gilbert J.V., Artenstein M.S., Capra J.D. Science. 190:1975;1103.
8. Kilian M., Mestecky J., Russell M.W. Microbiol. Rev. 52:1988;269.
9. Schäfer L., Van Alsenoy C., Scarsadale J.N. J. Chem. Phys. 76:1982;1439.
10. Scarsdale J.N., Van Alsenoy C., Klimkowski V.J., Schäfer L., Momany F.A. J. Am. Chem. Soc. 105:1983;3438.
11. Schäfer L., Kimokowski V.J., Momany F.A., Chuman H., Van Alsenoy C. Biopolymers. 23:1984;2335.
12. Kimokowski V.J., Schäfer L., Momany F.A., Van Alsenoy C. J. Mol. Struct. (THEOCHEM). 124:1985;143.
13. Ramek M., Cheng V.K.W., Frey R.F., Newton S.Q., Schäfer L. J. Mol. Struct. (THEOCHEM). 235:1991;1.
14. Frey R.F., Coffin J., Newton S.Q., Ramek M., Cheng V.K.W., Momany F., Schäfer L. J. Am. Chem. Soc. 114:1992;5369.
15. Wiener S.J., Kollman P., Case D.A., Singh U.C., Ghio C., Alagona G., Profeta S. Jr., Weiner P. J. Am. Chem. Soc. 106:1984;765.
16. Wiener S.J., Singh U.C., O'Donnell T.J., Kollman P. J. Am. Chem. Soc. 106:1984;6243.
17. Head-Gordon T., Head-Gordon M., Frisch M.J., Brooks C.L. III, Pople J.A. Int. J. Quantum Chem. Quantum Biol. 16:1989;311.
18. Head-Gordon T., Head-Gordon M., Frisch M.J., Brooks C.L. III, Pople J.A. J. Am. Chem. Soc. 113:1991;5989.
19. Böhm H.J., Brode S. J. Am. Chem. Soc. 113:1991;7129.
20. Perczel A., Angyan J.G., Kajtar M., Viviani W., Rivail J.L., Marcoccia J.F., Csizmadia G. J. Am. Chem. Soc. 113:1991;6256.
21. Endredi G., Perczel A., Farkas Ö., McAllister M.A., Csonka G.I., Ladik J., Csizmadia G. J. Mol. Struct. (THEOCHEM). 391:1997;15.
22. McAllister M.A., Perczel A., Csaszar P., Viviani W., Rivail J.L., Csizmadia I.G. J. Mol. Struct. (THEOCHEM). 288:1993;161.
23. Viviani W., Rivail J.L., Perczel A., Csizmadia G. J. Am. Chem. Soc. 115:1993;8321.
24. Farkas Ö., McAllister M.A., Ma J.H., Perczel A., Hollosi M., Csizmadia I.G. J. Mol. Struct. (THEOCHEM). 369:1996;105.
25. Perczel A., Farkas Ö., Csizmadia I.G. Can. J. Chem. 75:1997;1120.
26. Endredi G., McAllister M.A., Farkas Ö., Perczel A., Marcoccia J.F., Hollosi M., Csizmadia I.G. J. Mol. Struct. (THEOCHEM). 331:1995;27.
27. Perczel A., Farkas Ö., Csizmadia I.G. J. Comp. Chem. 17:1996;821.
28. Perczel A., Farkas Ö., Csizmadia I.G. J. Am. Chem. Soc. 118:1996;7809.
29. Perczel A., Farkas Ö., Marcoccia J.F., Csizmadia I.G. Int. J. Quantum Chem. 61:1997;797.
30. Endredi G., McAllister M.A., Perczel A., Ladik J., Csizmadia G. J. Mol. Struct. (THEOCHEM). 331:1995;5.
31. Cheung M., McAllister M.A., Perczel A., Csaszar P., Csizmadia I.G. J. Mol. Struct. (THEOCHEM). 309:1994;151.
32. Perczel A., McAllister M.A., Csaszar P., Csizmadia G. Can. J. Chem. 72:1994;2050.
33. McAllister M.A., Perczel A., Csaszar P., Csizmadia I.G. J. Am. Chem. Soc. 115:1993;4849.
34. McAllister M.A., Perczel A., Csaszar P., Viviani W., Rivail J.L., Csizmadia I.G. J. Mol. Struct. (THEOCHEM). 288:1993;181.
35. Liegener C.M., Endredi G., McAllister M.A., Perczel A., Ladik J., Csizmadia I.G. J. Am. Chem. Soc. 115:1993;8275.
36. M.A. Sahai, S. Motiwala, G.A. Chass, E.F. Pai, B. Penke, I.G. Csizmadia, J. Mol. Struct. (THEOCHEM). (in this issue).
37. M.A. Sahai, S. Lovas, G.A. Chass, B. Penke, I.G. Csizmadia, J. Mol. Struct. (THEOCHEM). (in this issue).
38. Baldoni H.A., Rodriguez A.M., Zamarbide G., Enriz R.D., Farkas Ö., Csaszar P., Torday L.L., Sosa C.P., Jakli I., Perczel A., Hollosi M., Csizmadia G. Peptide models XXIV. J. Mol. Struct. (THEOCHEM). 465:1999;79-91.
39. Perczel A., McAllister M.A., Csaszar P., Csizmadia I.G. J. Am. Chem. Soc. 115:1993;4849.
40. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, Ö. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 2001.
41. Chass G.A., Sahai M.A., Law J.M.S., Lovas S., Farkes Ö., Perczel A., Rivail J.-L., Csizmadia I.G. Int. J. Quantum Chem. 90:2002;933-968.
42. In Ref. [36] the χ1 torsional angle was defined starting with the sidechain oxygen rather than with the sidechain methyl group as it is done in the present paper. Consequently there is a 120° shift between the two conventions. The "g+" in the present work corresponds to "a" in Ref. [38].
43. Berg M.A., Chasse G.A., Deretey E., Füzéry A.K., Fung B.M., Fung D.Y.K., Henry-Riyad H., Lin A.C., Mak M.L., Mantas A., Patel M., Repyakh I.V., Staikova M., Salpietro S.J., Tang T., Vank J.C., Perczel A., Farkas Ö., Torday L.L., Székely Z., Csizmadia I.G. J. Mol. Struct. (THEOCHEM) (Millennium Volume). 500:2000;5-58.