7K6I

Carbonic Anhydrase II complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide

7K6I の概要

• エントリーDOI: 10.2210/pdb7k6i/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, ... (6 entities in total)
• 機能のキーワード: carbonic anhydrase, caii, caix inhibitor, structure guided drug design, structure activity relationship study, breast cancer, lyase, lyase-lyase inhibitor complex, lyase/lyase 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: 30720.07

構造登録者

Andring, J.T.,Singh, S.,McKenna, R. (登録日: 2020-09-20, 公開日: 2020-12-23, 最終更新日: 2023-10-18)

主引用文献

Akgul, O.,Singh, S.,Andring, J.T.,McKenna, R.,Selleri, S.,Carta, F.,Angeli, A.,Supuran, C.T.
Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212:113035-113035, 2021

PubMed Abstract: Here we report the synthesis of a series of taurine substituted sulfonamide derivatives 1-29 having the ureido moiety installed at the tail section as selective inhibitors of the tumor associated human (h) Carbonic Anhydrase (CA; EC 4.2.1.1) IX and XII. The series was deeply investigated for their kinetic features which demonstrated a strong dependence on the ureido moiety. High resolution X-ray crystallographic investigation on selected ligand adducts complexed with hCA II and hCA IX-mimic revealed a strong correlation between the ureido moiety and the amino acid residues Q92 and Q67 in both the hCA II and hCA IX-mimic, contributing to highly stabilized ligand-protein complex.

PubMed: 33303238
DOI: 10.1016/j.ejmech.2020.113035

実験手法

X-RAY DIFFRACTION (1.406 Å)