6HK3

Crystal structure of GSK-3B in complex with pyrazine inhibitor C44

6HK3 の概要

• エントリーDOI: 10.2210/pdb6hk3/pdb
• 分子名称: Glycogen synthase kinase-3 beta, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS, 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, ... (8 entities in total)
• 機能のキーワード: gsk 3b, complex, pyrazine, inhibitor, transferase
• 由来する生物種: Homo sapiens (Human); 詳細
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 82440.23

構造登録者

Piretti, V.,Giabbai, B.,Demitri, N.,Di Martino, R.,Tripathi, S.K.,Gobbo, D.,Decherchi, S.,Storici, P.,Girotto, S.,Cavalli, A. (登録日: 2018-09-05, 公開日: 2019-07-17, 最終更新日: 2024-01-17)

• 主引用文献: Gobbo, D.,Piretti, V.,Di Martino, R.M.C.,Tripathi, S.K.,Giabbai, B.,Storici, P.,Demitri, N.,Girotto, S.,Decherchi, S.,Cavalli, A.; Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.; J Chem Theory Comput, 15:4646-4659, 2019; PubMed: 31246463; DOI: 10.1021/acs.jctc.9b00104

実験手法

X-RAY DIFFRACTION (2.35 Å)