Figure 2 | Scientific Reports

Figure 2

From: Identification of Novel Non-secosteroidal Vitamin D Receptor Agonists with Potent Cardioprotective Effects and devoid of Hypercalcemia

Figure 2

Binding of lead compounds VDR 4, VDR 4-1, and VDR 4-4. The long hydroxypropyl side chain on A-ring of 2HB7-ligand induces A-ring subpocket, whereas cyclized side chain on D-ring of 3CS6-ligand locally alter conformation of amino acid side chains. Binding poses (green, thick sticks) of VDR 4 (upper panel), VDR 4-1 (middle panel) and VDR 4-4 (lower panel) as predicted by Glide XP docking in 1DB1 (upper panel), 2HB7 (middle panel), and 3CS6 (lower panel) crystal structures. The space occupied by co-crystallized ligand in respective structures is represented as semi-transparent electrostatic surface (ESP) for relative binding comparison along with respective co-crystallized ligand shown in black wire bond representation seen within ESP surface. The residues within 3 Å distance of ligand are displayed in black wire bond representation, while secondary ribbon structure (shown in gray) is shown for residues within 10 Å of ligand, the 3 residues of helix (aa. 231–233) passing across the pocket are un-displayed for better pocket visualization.

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