8U0Q
Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series
Summary for 8U0Q
Entry DOI | 10.2210/pdb8u0q/pdb |
Descriptor | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide, ... (5 entities in total) |
Functional Keywords | virtual screening, tuberculosis, mycobacteria, lipoamide dehydrogenase, inhibitor, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor |
Biological source | Mycobacterium tuberculosis |
Total number of polymer chains | 2 |
Total formula weight | 104611.45 |
Authors | Dementiev, A.A.,Michino, M.,Vendome, J.,Ginn, J.,Bryk, R.,Olland, A. (deposition date: 2023-08-29, release date: 2024-01-03) |
Primary citation | Michino, M.,Beautrait, A.,Boyles, N.A.,Nadupalli, A.,Dementiev, A.,Sun, S.,Ginn, J.,Baxt, L.,Suto, R.,Bryk, R.,Jerome, S.V.,Huggins, D.J.,Vendome, J. Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors. Acs Bio Med Chem Au, 3:507-515, 2023 Cited by PubMed: 38144256DOI: 10.1021/acsbiomedchemau.3c00046 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.69 Å) |
Structure validation
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