8U0Q

Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series

8U0Q の概要

• エントリーDOI: 10.2210/pdb8u0q/pdb
• 分子名称: Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide, ... (5 entities in total)
• 機能のキーワード: virtual screening, tuberculosis, mycobacteria, lipoamide dehydrogenase, inhibitor, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• 由来する生物種: Mycobacterium tuberculosis
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 104611.45

構造登録者

Dementiev, A.A.,Michino, M.,Vendome, J.,Ginn, J.,Bryk, R.,Olland, A. (登録日: 2023-08-29, 公開日: 2024-01-03)

• 主引用文献: 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; PubMed: 38144256; DOI: 10.1021/acsbiomedchemau.3c00046

実験手法

X-RAY DIFFRACTION (1.69 Å)