Fig. 3: Structure of DCLK1-Cter:FMF-03-055-1.
From: Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1
a The structure of two molecules of DCLK1-Cter:FMF-03-055-1 within the asymmetric unit in a “head-to-tail” arrangement. b Close up of the interaction of DCLK1-Cter with FMF-03-055-1. c Overlay of DCLK1-Cter:FMF-03-055-1with ERK5:XMD8-92 showing the differences in the gatekeeper residues, Leu137 in ERK5 and Met 465 in DCLK1 and ligand interaction diagrams generated using Schrödinger Maestro, including prediction of protonation states at pH 7.0 using Epik (Release 2020-3:, Schrödinger, LLC, New York, NY, 2020). The h-bond and vdw interaction are shown in black and red dashed lines, respectively. The flexible residues in DCLK1-Cter: FMF-03-055-1 are shown in orange dashed lines. FMF-03-055-1, magenta; XMD8-92, teal.
