4RLS

Lactate Dehydrogenase in complex with inhibitor compound 47

4RLS の概要

• エントリーDOI: 10.2210/pdb4rls/pdb
• 分子名称: L-lactate dehydrogenase A chain, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, SULFATE ION, ... (6 entities in total)
• 機能のキーワード: oxidoreductase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm: P00338
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 149806.78

構造登録者

Eigenbrot, C.,Ultsch, M.H. (登録日: 2014-10-17, 公開日: 2014-11-12, 最終更新日: 2024-02-28)

主引用文献

Fauber, B.P.,Dragovich, P.S.,Chen, J.,Corson, L.B.,Ding, C.Z.,Eigenbrot, C.,Labadie, S.,Malek, S.,Peterson, D.,Purkey, H.E.,Robarge, K.,Sideris, S.,Ultsch, M.,Wei, B.,Yen, I.,Yue, Q.,Zhou, A.
Identification of 3,6-disubstituted dihydropyrones as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24:5683-5687, 2014

PubMed Abstract: A series of 3,6-disubstituted dihydropyrones were identified as inhibitors of human lactate dehydrogenase (LDH)-A. Structure activity relationships were explored and a series of 6,6-spiro analogs led to improvements in LDHA potency (IC50 <350 nM). An X-ray crystal structure of an improved compound bound to human LDHA was obtained and it illustrated additional opportunities to enhance the potency of these compounds, resulting in the identification of 51 (IC50=30 nM).

PubMed: 25467161
DOI: 10.1016/j.bmcl.2014.10.067

実験手法

X-RAY DIFFRACTION (1.91 Å)