Fig. 2: MD simulations for the Tyr212-out and Tyr212-in conformations of AQP3.
From: Narrowed pore conformations of aquaglyceroporins AQP3 and GlpF
Initial and monitored distance between Tyr212(OH) and Asn83(ND2) in MD simulations for the AQP3 Tyr212-out (a–c) and Tyr212-in (d–f) conformations. The monitored distances are shown for ITyr212-out/DDM (b), ITyr212-out/POPC (c), ITyr212-in/DDM (e), and ITyr212-in/POPC (f). In the graphs of the monitored distance, the plots of the four chains of tetramers are shown (b, c, e, f). The reentrant loop E is represented by magenta (a, d). g Water distribution in pores during MD simulations for four systems. The pore axes are aligned with z-axes of the cryo-EM structures. The origin of the pore axis is set at the z-coordinate of the Cα atom of Asn83.
