Figure 5
From: Positioning of an unprecedented spiro[5.5]undeca ring system into kinase inhibitor space
Molecular dynamics of compound 2p at the site 1/2 interface of GSK-3: (A) 3D representation of Tyr134 interaction by water-bridge/H-bond, triazole anchoring by Lys85, H-bond (Leu88), and hydrophobic interaction (Phe67,93), (B) time dependent interaction contribution, (C) overlapped frames with the interactions of displayed residues showing H-bond (yellow), pi-cation (green), and pi/pi interactions (cyan), and (D) 2D representation of the interactions with GSK-3 showing H-bond (yellow) and pi-pi/pi-cation (arrow).
