3M3X

Crystal structure of human carbonic anhydrase isozyme II with 4-{2-[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide

3M3X の概要

• エントリーDOI: 10.2210/pdb3m3x/pdb
• 関連するPDBエントリー: 3M2N 3M40 3M5E 3MHI 3MHL 3MHM 3MHO
• 分子名称: Carbonic anhydrase 2, ZINC ION, DIMETHYL SULFOXIDE, ... (5 entities in total)
• 機能のキーワード: drug design, carbonic anhydrase, sulfonamide, metal-binding, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : P00918
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29785.96

構造登録者

Grazulis, S.,Manakova, E.,Golovenko, D. (登録日: 2010-03-10, 公開日: 2010-10-20, 最終更新日: 2023-11-01)

主引用文献

Sudzius, J.,Baranauskiene, L.,Golovenko, D.,Matuliene, J.,Michailoviene, V.,Torresan, J.,Jachno, J.,Sukackaite, R.,Manakova, E.,Grazulis, S.,Tumkevicius, S.,Matulis, D.
4-[N-(Substituted 4-pyrimidinyl)amino]benzenesulfonamides as inhibitors of carbonic anhydrase isozymes I, II, VII, and XIII
Bioorg.Med.Chem., 18:7413-7421, 2010

PubMed Abstract: A series of 4-[N-(substituted 4-pyrimidinyl)amino]benzenesulfonamides were designed and synthesised. Their binding potencies as inhibitors of selected recombinant human carbonic anhydrase (hCA) isozymes I, II, VII, and XIII were measured using isothermal titration calorimetry and the thermal shift assay. To determine the structural features of inhibitor binding, the crystal structures of several compounds in complex with hCA II were determined. Several compounds exhibited selectivity towards isozymes I, II, and XIII, and some were potent inhibitors of hCA VII.

PubMed: 20889345
DOI: 10.1016/j.bmc.2010.09.011

実験手法

X-RAY DIFFRACTION (1.68 Å)