2XO0

xpt-pbuX C74U Riboswitch from B. subtilis bound to 24-diamino-1,3,5- triazine identified by virtual screening

2XO0 の概要

• エントリーDOI: 10.2210/pdb2xo0/pdb
• 関連するPDBエントリー: 2G9C 2XNW 2XNZ 2XO1
• 分子名称: Guanine riboswitch, ACETATE ION, COBALT HEXAMMINE(III), ... (6 entities in total)
• 機能のキーワード: rna
• 由来する生物種: BACILLUS SUBTILIS
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 22899.15

構造登録者

Daldrop, P.,Reyes, F.E.,Robinson, D.A.,Hammond, C.M.,Lilley, D.M.J.,Batey, R.T.,Brenk, R. (登録日: 2010-08-09, 公開日: 2011-04-06, 最終更新日: 2023-12-20)

主引用文献

Daldrop, P.,Reyes, F.E.,Robinson, D.A.,Hammond, C.M.,Lilley, D.M.,Batey, R.T.,Brenk, R.
Novel ligands for a purine riboswitch discovered by RNA-ligand docking.
Chem. Biol., 18:324-335, 2011

PubMed Abstract: The increasing number of RNA crystal structures enables a structure-based approach to the discovery of new RNA-binding ligands. To develop the poorly explored area of RNA-ligand docking, we have conducted a virtual screening exercise for a purine riboswitch to probe the strengths and weaknesses of RNA-ligand docking. Using a standard protein-ligand docking program with only minor modifications, four new ligands with binding affinities in the micromolar range were identified, including two compounds based on molecular scaffolds not resembling known ligands. RNA-ligand docking performed comparably to protein-ligand docking indicating that this approach is a promising option to explore the wealth of RNA structures for structure-based ligand design.

PubMed: 21439477
DOI: 10.1016/j.chembiol.2010.12.020

実験手法

X-RAY DIFFRACTION (1.7 Å)