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: 38144256 DOI: 10.1021/acsbiomedchemau.3c00046 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.69 Å)

Structure validation