PDBsum entry 4xoy

Transferase

PDB id: 4xoy

Contents

Protein chain

330 a.a.

Ligands

DX4

SO4

Waters ×143

References listed in PDB file

Key reference

• Title: Combining 'Dry' Co-Crystallization and in situ diffraction to facilitate ligand screening by X-Ray crystallography.
• Authors: M.Gelin, V.Delfosse, F.Allemand, F.Hoh, Y.Sallaz-Damaz, M.Pirocchi, W.Bourguet, J.L.Ferrer, G.Labesse, J.F.Guichou.
• Ref.: Acta Crystallogr D Biol Crystallogr, 2015, 71, 1777-1787. [DOI no: 10.1107/S1399004715010342]
• PubMed id: 26249358

Abstract

X-ray crystallography is an established technique for ligand screening in fragment-based drug-design projects, but the required manual handling steps - soaking crystals with ligand and the subsequent harvesting - are tedious and limit the throughput of the process. Here, an alternative approach is reported: crystallization plates are pre-coated with potential binders prior to protein crystallization and X-ray diffraction is performed directly `in situ' (or in-plate). Its performance is demonstrated on distinct and relevant therapeutic targets currently being studied for ligand screening by X-ray crystallography using either a bending-magnet beamline or a rotating-anode generator. The possibility of using DMSO stock solutions of the ligands to be coated opens up a route to screening most chemical libraries.