5OIT

InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine

Summary for 5OIT

• Entry DOI: 10.2210/pdb5oit/pdb
• Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH], 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... (4 entities in total)
• Functional Keywords: inhibitor, complex, fragment based drug discovery, tuberculosis, oxidoreductase
• Biological source: Mycobacterium tuberculosis
• Total number of polymer chains: 4
• Total formula weight: 118428.23

Authors

Convery, M.A. (deposition date: 2017-07-19, release date: 2018-02-14, Last modification date: 2024-05-08)

• Primary citation: Prati, F.,Zuccotto, F.,Fletcher, D.,Convery, M.A.,Fernandez-Menendez, R.,Bates, R.,Encinas, L.,Zeng, J.,Chung, C.W.,De Dios Anton, P.,Mendoza-Losana, A.,Mackenzie, C.,Green, S.R.,Huggett, M.,Barros, D.,Wyatt, P.G.,Ray, P.C.; Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.; ChemMedChem, 13:672-677, 2018; PubMed: 29399991; DOI: 10.1002/cmdc.201700774

Experimental method

X-RAY DIFFRACTION (2.58 Å)