2XO0
xpt-pbuX C74U Riboswitch from B. subtilis bound to 24-diamino-1,3,5- triazine identified by virtual screening
Summary for 2XO0
| Entry DOI | 10.2210/pdb2xo0/pdb |
| Related | 2G9C 2XNW 2XNZ 2XO1 |
| Descriptor | Guanine riboswitch, ACETATE ION, COBALT HEXAMMINE(III), ... (6 entities in total) |
| Functional Keywords | rna |
| Biological source | BACILLUS SUBTILIS |
| Total number of polymer chains | 1 |
| Total formula weight | 22899.15 |
| Authors | Daldrop, P.,Reyes, F.E.,Robinson, D.A.,Hammond, C.M.,Lilley, D.M.J.,Batey, R.T.,Brenk, R. (deposition date: 2010-08-09, release date: 2011-04-06, Last modification date: 2023-12-20) |
| Primary citation | 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 Cited by 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: 21439477DOI: 10.1016/j.chembiol.2010.12.020 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.7 Å) |
Structure validation
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