First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling

Autor: Daines, R. A., Pendrak, I., Sham, K., Van Aller, G. S., Konstantinidis, A. K., Lonsdale, J. T., Janson, C. A., Qiu, X., Brandt, M., Khandekar, S. S., Silverman, C., Head, M. S.
Jazyk: angličtina
Rok vydání: 2003
Předmět:
Popis: The first cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor is reported. The inhibitor was obtained by rational modification of a high throughput screening lead with the aid of a S. pneumoniae FabH homology model. This homology model was used to design analogues that would have both high affinity for the enzyme and appropriate aqueous solubility to facilitate cocrystallization studies. J Med Chem
Databáze: OpenAIRE