4AU8

Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule

Summary for 4AU8

• Entry DOI: 10.2210/pdb4au8/pdb
• Related: 1H4L 1LFR 1UNG 1UNH 1UNL
• Descriptor: CYCLIN-DEPENDENT KINASE 5, SULFATE ION, 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide, ... (5 entities in total)
• Functional Keywords: transferase, cdk2, alzheimer disease
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Isoform 1: Cytoplasm. Isoform 2: Nucleus: Q00535
• Total number of polymer chains: 2
• Total formula weight: 68483.68

Authors

Malmstrom, J.,Viklund, J.,Slivo, C.,Costa, A.,Maudet, M.,Sandelin, C.,Hiller, G.,Olsson, L.L.,Aagaard, A.,Geschwindner, S.,Xue, Y.,Vasange, M. (deposition date: 2012-05-14, release date: 2013-03-27, Last modification date: 2024-05-01)

Primary citation

Malmstrom, J.,Viklund, J.,Slivo, C.,Costa, A.,Maudet, M.,Sandelin, C.,Hiller, G.,Olsson, L.L.,Aagaard, A.,Geschwindner, S.,Xue, Y.,Vasange, M.
Synthesis and Structure-Activity Relationship of 4-(1,3-Benzothiazol-2-Yl)-Thiophene-2-Sulfonamides as Cyclin-Dependent Kinase 5 (Cdk5)/P25 Inhibitors.
Bioorg.Med.Chem.Lett., 22:5919-, 2012

PubMed Abstract: 4-(1,3-Benzothiazol-2-yl)thiophene-2-sulfonamide (4a) was found to be a moderately potent inhibitor of cyclin-dependent kinase 5 (cdk5) from a HTS screen. The synthesis and SAR around this hit is described. The X-ray coordinates of ligand 4a with cdk5 are also reported, showing an unusual binding mode to the hinge region via a water molecule.

PubMed: 22889803
DOI: 10.1016/J.BMCL.2012.07.068

Experimental method

X-RAY DIFFRACTION (1.9 Å)