6T8P

HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

6T8P の概要

• エントリーDOI: 10.2210/pdb6t8p/pdb
• 分子名称: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial, 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide, IODIDE ION, ... (5 entities in total)
• 機能のキーワード: alpha & beta protein, plp-dependent transferase, kat ii, kynurenine am, proteros biostructures gmbh, transferase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 104822.79

構造登録者

Blaesse, M.,Venalainen, J. (登録日: 2019-10-24, 公開日: 2020-03-04, 最終更新日: 2024-01-24)

主引用文献

Kalliokoski, T.,Rummakko, P.,Rantanen, M.,Blaesse, M.,Augustin, M.,Ummenthala, G.R.,Choudhary, S.,Venalainen, J.
Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors.
Bioorg.Med.Chem.Lett., 30:127060-127060, 2020

PubMed Abstract: Human kynurenine aminotransferase 2 (KAT2) inhibitors could be potentially used to treat the cognitive deficits associated with bipolar disease and schizophrenia. Although, there has been active drug research activity by several industrial and academic groups in developing KAT2 inhibitors over the years, no such compound has proceeded to the clinics. Here, we report two different chemical series of reversible KAT2 inhibitors with sub-micromolar activities. The first series was identified by a high-throughput screening of a diverse random library and the second one by structure-based virtual screening. Two novel crystal structures of KAT2 complexed with different reversible inhibitors were also deposited to the Protein databank which could be useful for future drug discovery efforts.

PubMed: 32113843
DOI: 10.1016/j.bmcl.2020.127060

実験手法

X-RAY DIFFRACTION (2.02 Å)