Type II′ to type I β-turn swap changes specificity for integrins

Journal of the American Chemical Society

Volumn 118, Issue 1, 1996, Pages 293-294

  Bach II, Alvin C ^a   Espina, J Robert ^a   Jackson, Sharon A ^a   Stouten, Pieter F W ^a   Duke, Jodie L ^a   Mousa, Shaker A ^a   DeGrado, William F ^a  

^a DUPONT COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030020835     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953163+     Document Type: Article

References (30)

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4. (b) Müller, G.; Gurrath, M.; Kessler, H.; Timpl, R. Angew. Chem., Int. Ed. Engl. 1992, 31, 326-328.
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8. (f) Pfaff, M.; Tangemann, K.; Müller, B.; Gurrath, M.; Müller, G.; Kessler, H.; Timple, R.; Engel, J. J. Biol. Chem. 1994, 269, 20233-20238.
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13. Chio, E. T.; Engel, L.; Callow, A D.; Sun. S., Trachtenberg, J.; Santoro, S.; Ryan, U. S. J. Vasc. Surg. 1994, 19, 125-134.
14. NMeArg: N-Methylarginine. Mamb: m-(Aminomethyl)benzoic acid. D-Xxx: A small, aliphatic amino acid such as D-Ala (2), D-Pro, etc. Aib: α-Aminoisobutyric acid.
15. Mousa, S.; Bozarth, J. Forsythe, M.; Lorelli, W.; Jackson, S.; Ramachandran, N.; DeGrado, W ; Thoolen, M ; Reilly, T. Cardiology 1993, 83, 374-382.
16. Bach, A. C-. II; Eyermann, C. J.; Gross, J. D.; Bower, M. J.; Harlow, R. L.; Weber, P. C.; DeGrado, W. F. J. Am. Chem, Soc. 1994, 116, 3207-3219.
17. All peptides were prepared as described in ref 2a, and characterized by reversed-phase HPLC and electrospray MS.
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19. (b) Chalmers, D. K., Marshall, G. R. J. Am. Chem. Soc. 1995, 117, 5927-5937.
20. 15 Starting conformations for the GROMOS calculations came from the results of the DG/EM calculations.
21. Davis, D. G.: Bax, A. J. Am. Chem. Soc. 1985, 107, 2820-2821.
22. Bax, A.: Davis, D. G. J. Magn. Reson. 1985, 63, 207-213.
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24. van Gunsteren, W. F.; Berendsen, H. J. C. Groningen Molecular Simulation (GROMOS) Library Manual: Biomos: Groninggen, 1987,:pp 1-229.
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26. (a) Torda, A. E.; Scheek, R. M.; Gunsteren, W. F. v. Chem. Phys Lett. 1989, 157, 289-294.
27. (b) Bach, A. C., II; Tang, S. X.; Espina, J. R.; Stouten, P. F. W.; DeGrado, W. F.; Fennen, J.; Torda, A. E.; Nanzer, A. P.: van Gunsteren, W. F. In Peptides: Chemistry, Structure and Biology, Proceedings of the 15th American Peptide Symposium; Kaumaya, P. T., Hodges, R. S., Eds.: ESCOM: Leiden. 1996, submitted.
28. Analysis of the trajectories showed that hydrogen bonds appear between the Mamb C=O and Gly NH in >50% of the conformers from each trajectory. This hydrogen bond is consistent with a type I β-turn. A hydrogen bond also occurs at >40% between the Gly C=O and the Mamb NH, producing a γ-turn centered at Asp. The most frequently occurring hydrogen bond (>75%) in two trajectories is between the Asp NH and the Arg C=O, producing a γ-turn centered on Gly. (19) Twist is the virtual dihedral angle formed by the four α-carbons of the turn.
29. 2f
30. 2g