7APQ

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

7APQ の概要

• エントリーDOI: 10.2210/pdb7apq/pdb
• 分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (3 entities in total)
• 機能のキーワード: conformation analysis, density functional calculations, fkbps, magic methyl, isomerase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 14512.68

構造登録者

Kolos, M.J.,Pomplun, S.,Riess, B.,Purder, P.,Voll, M.A.,Merz, S.,Bracher, A.,Meyners, C.,Krewald, V.,Hausch, F. (登録日: 2020-10-19, 公開日: 2021-11-10, 最終更新日: 2024-01-31)

• 主引用文献: Kolos, J.M.,Pomplun, S.,Jung, S.,Riess, B.,Purder, P.L.,Voll, A.M.,Merz, S.,Gnatzy, M.,Geiger, T.M.,Quist-Lokken, I.,Jatzlau, J.,Knaus, P.,Holien, T.,Bracher, A.,Meyners, C.,Czodrowski, P.,Krewald, V.,Hausch, F.; Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.; Chem Sci, 12:14758-14765, 2021; PubMed: 34820091; DOI: 10.1039/d1sc04638a

実験手法

X-RAY DIFFRACTION (1.09 Å)