6X4Q

Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33)

6X4Q の概要

• エントリーDOI: 10.2210/pdb6x4q/pdb
• 分子名称: Peptidyl-prolyl cis-trans isomerase A, (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (3 entities in total)
• 機能のキーワード: cyclophilin a, sanglifehrin a, prolyl isomerase, macrocylcic inhibitor, peptidomimetic, isomerase-isomerase inhibitor complex, isomerase/isomerase inhibitor
• 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: 18793.37

構造登録者

Appleby, T.C.,Paulsen, J.L.,Schmitz, U.,Shivakumar, D. (登録日: 2020-05-22, 公開日: 2020-06-24, 最終更新日: 2023-10-18)

• 主引用文献: Paulsen, J.L.,Yu, H.S.,Sindhikara, D.,Wang, L.,Appleby, T.,Villasenor, A.G.,Schmitz, U.,Shivakumar, D.; Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.; J.Chem.Inf.Model., 60:3489-3498, 2020; PubMed: 32539379; DOI: 10.1021/acs.jcim.0c00132

実験手法

X-RAY DIFFRACTION (1.8 Å)