4KAP

The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

4KAP の概要

• エントリーDOI: 10.2210/pdb4kap/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide, ... (4 entities in total)
• 機能のキーワード: alpha beta, lyase
• 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: 29331.31

構造登録者

Lange, H.,Lockett, M.R.,Breiten, B.,Heroux, A.,Sherman, W.,Rappoport, D.,Yau, P.O.,Snyder, P.W.,Whitesides, G.M. (登録日: 2013-04-22, 公開日: 2013-07-10, 最終更新日: 2024-02-28)

主引用文献

Lockett, M.R.,Lange, H.,Breiten, B.,Heroux, A.,Sherman, W.,Rappoport, D.,Yau, P.O.,Snyder, P.W.,Whitesides, G.M.
The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand.
Angew.Chem.Int.Ed.Engl., 52:7714-7717, 2013

PubMed Abstract: It's the water that matters. Pairs of benzo- and perfluorobenzoarylsulfonamide ligands bind to human carbonic anhydrase with a conserved binding geometry, an enthalpy-driven binding, and indistinguishable binding affinities (see picture). These data support the pervasive theory that the lock-and-key model disregards an important component of binding: the water, which fills the binding pocket of the protein and surrounds the ligand.

PubMed: 23788494
DOI: 10.1002/anie.201301813

実験手法

X-RAY DIFFRACTION (1.45 Å)