7UM8

Crystal structure of E. Coli FabI in complex with NAD and (R,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide

Summary for 7UM8

• Entry DOI: 10.2210/pdb7um8/pdb
• Descriptor: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, (2E)-3-[(7R)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, ... (4 entities in total)
• Functional Keywords: enoyl reductase, fabi, antimicrobial resistance, antibiotic
• Biological source: Escherichia coli str. K-12 substr. MG1655
• Total number of polymer chains: 2
• Total formula weight: 58656.31

Authors

Hajian, B. (deposition date: 2022-04-06, release date: 2023-02-15, Last modification date: 2023-10-25)

• Primary citation: Parker, E.N.,Cain, B.N.,Hajian, B.,Ulrich, R.J.,Geddes, E.J.,Barkho, S.,Lee, H.Y.,Williams, J.D.,Raynor, M.,Caridha, D.,Zaino, A.,Rohde, J.M.,Zak, M.,Shekhar, M.,Munoz, K.A.,Rzasa, K.M.,Temple, E.R.,Hunt, D.,Jin, X.,Vuong, C.,Pannone, K.,Kelly, A.M.,Mulligan, M.P.,Lee, K.K.,Lau, G.W.,Hung, D.T.,Hergenrother, P.J.; An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections; Acs Cent.Sci., 8:1362-1362, 2022; PubMed: 36188352; DOI: 10.1021/acscentsci.2c00969

Experimental method

X-RAY DIFFRACTION (1.7 Å)