4XLD

Crystal structure of the human PPARg-LBD/rosiglitazone complex obtained by dry co-crystallization and in situ diffraction

Summary for 4XLD

• Entry DOI: 10.2210/pdb4xld/pdb
• Descriptor: Peroxisome proliferator-activated receptor gamma, FORMIC ACID, 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), ... (4 entities in total)
• Functional Keywords: nuclear receptor ligand screening, gene regulation
• Biological source: Homo sapiens (Human)
• Cellular location: Nucleus: P37231
• Total number of polymer chains: 1
• Total formula weight: 34155.52

Authors

Delfosse, V.,Guichou, J.-F. (deposition date: 2015-01-13, release date: 2015-08-12, Last modification date: 2024-01-10)

Primary citation

Gelin, M.,Delfosse, V.,Allemand, F.,Hoh, F.,Sallaz-Damaz, Y.,Pirocchi, M.,Bourguet, W.,Ferrer, J.L.,Labesse, G.,Guichou, J.F.
Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Acta Crystallogr.,Sect.D, 71:1777-1787, 2015

PubMed 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.

PubMed: 26249358
DOI: 10.1107/S1399004715010342

Experimental method

X-RAY DIFFRACTION (2.45 Å)