4au8

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

Structural highlights 4au8 is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: , , Related: 1h4l, 1lfr, 1ung, 1unh, 1unl Activity: Cyclin-dependent kinase, with EC number 2.7.11.22 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed 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. Synthesis and structure-activity relationship of 4-(1,3-benzothiazol-2-yl)-thiophene-2-sulfonamides as cyclin-dependent kinase 5 (cdk5)/p25 inhibitors.,Malmstrom J, Viklund J, Slivo C, Costa A, Maudet M, Sandelin C, Hiller G, Olsson LL, Aagaard A, Geschwindner S, Xue Y, Vasange M Bioorg Med Chem Lett. 2012 Sep 15;22(18):5919-23. doi:, 10.1016/j.bmcl.2012.07.068. Epub 2012 Jul 25. PMID:22889803 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

spinqualitylabelsall models 4au8, resolution 1.90Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image