Fig. 1

Structural features of VDR LBD-VDRM interaction. a Ribbon diagram of the VDRM bound LBD crystal structure of VDR. The ribbon diagram is colored by HDX stabilization/destabilization. Percentages of deuterium differences are color-coded according to the smooth color gradient key at the bottom of Fig. 1 (Supplementary Fig. 2b). b Crystal structure of the VDR LBD region encompassing the pocket near H3/beta-sheet in complex with Cmpd3 (pink). Residues making interactions with Cmpd3 are shown in sticks. Dashes represent hydrogen bonds. c Crystal structure of the VDR LBD region encompassing the pocket near H12/AF2 region in complex with Cmpd3 (pink). Residues making interactions with Cmpd3 are shown in sticks. Dashes represent hydrogen bonds. d Superimposition of Cmpds 1–3 (X-ray crystal structure of Cmpd 3 and docked structures for Cmpds 1 and 2). The VDR LBD residues are shown in sticks. Cmpds’s 1, 2, 3, and 1,25D3 (PDB:1DB1) are colored in green, yellow, pink, and white, respectively. The oxygen and nitrogen atoms are shown as red and blue, respectively