3QYZ: Crystal structure of ERK2 in complex with an inhibitor

Citation:
Abstract
X-ray crystallography is now a recognized technique for ligand screening, especially for fragment-based drug design. However, protein crystal handling is still tedious and limits further automation. An alternative method for the solution of crystal structures of proteins in complex with small ligands is proposed. Crystallization drops are directly exposed to an X-ray beam after cocrystallization or soaking with the desired ligands. The use of dedicated plates in connection with an optimal parametrization of the G-rob robot allows efficient data collection. Three proteins currently under study in our laboratory for ligand screening by X-ray crystallography were used as validation test cases. The protein crystals belonged to different space groups, including a challenging monoclinic case. The resulting diffraction data can lead to clear ligand recognition, including indication of alternating conformations. These results demonstrate a possible method for automation of ligand screening by X-ray crystallography.
PDB ID: 3QYZDownload
MMDB ID: 92898
PDB Deposition Date: 2011/3/4
Updated in MMDB: 2017/11
Experimental Method:
x-ray diffraction
Resolution: 1.46  Å
Source Organism:
Similar Structures:
Biological Unit for 3QYZ: monomeric; determined by author and by software (PISA)
Molecular Components in 3QYZ
Label Count Molecule
Protein (1 molecule)
1
Mitogen-activated Protein Kinase 1(Gene symbol: Mapk1)
Molecule annotation
Chemicals (15 molecules)
1
1
2
11
3
2
4
1
* Click molecule labels to explore molecular sequence information.

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