PDBsum entry 4xld

Gene regulation

PDB id: 4xld

Contents

Protein chain

263 a.a.

Ligands

FMT

BRL

Waters ×25

PDB id:

4xld

Name:

Gene regulation

Title:

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

Structure:

Peroxisome proliferator-activated receptor gamma. Chain: a. Fragment: unp residues 203-477. Synonym: ppar-gamma,nuclear receptor subfamily 1 group c member 3. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: pparg, nr1c3. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008.

Resolution:

2.45Å R-factor: 0.194 R-free: 0.222

Authors:

V.Delfosse,J.-F.Guichou

Key ref:

M.Gelin et al. (2015). Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography. Acta Crystallogr D Biol Crystallogr, 71, 1777-1787. PubMed id: 26249358 DOI: 10.1107/S1399004715010342

Date:

13-Jan-15 Release date: 12-Aug-15

Protein chain

P37231  (PPARG_HUMAN) -  Peroxisome proliferator-activated receptor gamma from Homo sapiens

Seq: 505 a.a.

Struc: 263 a.a.*

* PDB and UniProt seqs differ at 1 residue position (black cross)

DOI no: 10.1107/S1399004715010342

Acta Crystallogr D Biol Crystallogr 71:1777-1787 (2015)

PubMed id: 26249358

Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.

M.Gelin, V.Delfosse, F.Allemand, F.Hoh, Y.Sallaz-Damaz, M.Pirocchi, W.Bourguet, J.L.Ferrer, G.Labesse, J.F.Guichou.

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.