4COD

Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA

Summary for 4COD

• Entry DOI: 10.2210/pdb4cod/pdb
• Descriptor: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... (4 entities in total)
• Functional Keywords: transferase, elt, encoded library technology, isoniazid, l-proline
• Biological source: MYCOBACTERIUM TUBERCULOSIS
• Total number of polymer chains: 4
• Total formula weight: 118622.79

Authors

Encinas, L.,OKeefe, H.,Neu, M.,Convery, M.A.,McDowell, W.,Mendoza-Losana, A.,Pages, L.B.,Castro-Pichel, J.,Evindar, G. (deposition date: 2014-01-28, release date: 2014-02-12, Last modification date: 2023-12-20)

• Primary citation: Encinas, L.,O'Keefe, H.,Neu, M.,Remuinan, M.J.,Patel, A.M.,Guardia, A.,Davie, C.P.,Perez-Macias, N.,Yang, H.,Convery, M.A.,Messer, J.A.,Perez-Herran, E.,Centrella, P.A.,Alvarez-Gomez, D.,Clark, M.A.,Huss, S.,O'Donovan, G.K.,Ortega-Muro, F.,Mcdowell, W.,Castaneda, P.,Arico-Muendel, C.C.,Pajk, S.,Rullas, J.,Angulo-Barturen, I.,Alvarez-Ruiz, E.,Mendoza-Losana, A.,Pages, L.B.,Castro-Pichel, J.,Evindar, G.; Encoded Library Technology as a Source of Hits for the Discovery and Lead Optimization of a Potent and Selective Class of Bactericidal Direct Inhibitors of Mycobacterium Tuberculosis Inha.; J.Med.Chem., 57:1276-, 2014; PubMed: 24450589; DOI: 10.1021/JM401326J

Experimental method

X-RAY DIFFRACTION (2.4 Å)