Cristallographic and computational insight on the mechanism of zinc-ion-dependent inactivation of carboxypeptidase A by 2-benzyl-3-iodopropanoate

Journal of the American Chemical Society

Volumn 118, Issue 49, 1996, Pages 12479-12480

  Massova, Irina ^a   Martin, Philip ^a   De Mel, Srini ^a   Tanaka, Yasuhiro ^a   Edwards, Brian ^a   Mobashery, Shahriar ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001304791     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja963234k     Document Type: Article

References (13)

1. Tanaka, Y.; Grapsas, I.; Dakoji, S.; Cho, Y. J.; Mobashery, S. J. Am. Chem. Soc. 1994, 116, 7475.
2. The crystal structure for CPA inhibited by phenylacetate is now available (2CTC, Brookhaven Data Bank). The hydrolytic water was not displaced by this compound; however, as shown in the scheme below, the hydroxyl of the inhibitor makes a hydrogen bond to the hydrolytic water. This structure supports the coordination scheme for compound 1 that we have proposed.
3. sym = 0.039) to 1.6 A resolution on a Siemens X1000 multiwave detector. The structure was solved by molecular replacement with XPLOR using a CPA "tetramer" from the native crystals
4. (Rees, D. C.; Lewis, M.; Lipscomb, W. N. J. Mol. Biol. 1983, 168, 367)
5. obs|). The sum taken over all of the reflections in the refinement, and K is a scaling constant. A small random sample of 10% of the data was set aside and was a cross validation of the R value in the refinement
6. (Brunger, A. T. Nature 1992, 355, 472)
7. calc maps, and the refinement continued to convergence.
8. Yun, M.; Park, C; Kim, S.; Nam, D.; Kim, S. C.; Kim, D. H. J. Am. Chem. Soc. 1992, 114, 2281.
9. The stereogenecity corresponds to (R) for the noncovalently bound inactivator and to (S) for the covalently bound species.
10. Christianson, D. W.; Lipscomb, W. N. Acc. Chem. Res. 1989, 22, 62.
11. Gardell, S. J.; Craik, C. S.; Hilvert, D.; Urdea, M. S.; Rutter, W. J. Nature 1985, 317, 551.
12. Hilvert, D.; Gardell, S. J.; Rutter, W. J.; Kaiser, E. T. J. Am. Chem. Soc. 1986, 108, 5298.
13. (8) The crystallographic coordinates have been deposited with the Brookhaven Protein Data Bank.