6RW1

Crystal structure of hCA II in complex with Urea, N-(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)-N'-(phenylmethyl)-

6RW1 の概要

• エントリーDOI: 10.2210/pdb6rw1/pdb
• 関連するPDBエントリー: 1CA2
• 分子名称: Carbonic anhydrase 2, ZINC ION, 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea, ... (4 entities in total)
• 機能のキーワード: protein-inhibitor binding, lyase
• 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: 29857.89

構造登録者

Di Fiore, A.,De Simone, G. (登録日: 2019-06-03, 公開日: 2019-08-28, 最終更新日: 2024-01-24)

主引用文献

Langella, E.,Alterio, V.,D'Ambrosio, K.,Cadoni, R.,Winum, J.Y.,Supuran, C.T.,Monti, S.M.,De Simone, G.,Di Fiore, A.
Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity.
J Enzyme Inhib Med Chem, 34:1498-1505, 2019

PubMed Abstract: Recent studies identified the benzoxaborole moiety as a new zinc-binding group able to interact with carbonic anhydrase (CA) active site. Here, we report a structural analysis of benzoxaboroles containing urea/thiourea groups, showing that these molecules are very versatile since they can bind the enzyme assuming different binding conformations and coordination geometries of the catalytic zinc ion. In addition, theoretical calculations of binding free energy were performed highlighting the key role of specific residues for protein-inhibitor recognition. Overall, these data are very useful for the development of new inhibitors with higher selectivity and efficacy for various CAs.

PubMed: 31423863
DOI: 10.1080/14756366.2019.1653291

実験手法

X-RAY DIFFRACTION (1.7 Å)