4D2W: Structure of MELK in complex with inhibitors

Fragment-based drug design was successfully applied to maternal embryonic leucine zipper kinase (MELK). A low affinity (160 muM) fragment hit was identified, which bound to the hinge region with an atypical binding mode, and this was optimized using structure-based design into a low-nanomolar and cell-penetrant inhibitor, with a good selectivity profile, suitable for use as a chemical probe for elucidation of MELK biology.
PDB ID: 4D2WDownload
MMDB ID: 123581
PDB Deposition Date: 2014/5/13
Updated in MMDB: 2014/10
Experimental Method:
x-ray diffraction
Resolution: 1.92  Å
Source Organism:
Similar Structures:
Biological Unit for 4D2W: dimeric; determined by author and by software (PISA)
Molecular Components in 4D2W
Label Count Molecule
Proteins (2 molecules)
Maternal Embryonic Leucine Zipper Kinase(Gene symbol: MELK)
Molecule annotation
Chemicals (2 molecules)
* Click molecule labels to explore molecular sequence information.

Citing MMDB