Fig. 1
From: PoreDesigner for tuning solute selectivity in a robust and highly permeable outer membrane pore
Water wire from Aquaporin 1 (AQP1) was used as a template to redesign OmpF pore geometry. a The left panel shows a frame from an MD simulation of single-file water permeation through AQP1. The pore wall residues capable of forming hydrogen bonds with the permeating water wire have been highlighted in yellow. The water wire is isolated with its geometry preserved and is thereafter placed in the OmpF pore. The pore-constricting residues are altered such that they fill up the space around the water wire forming a molecular mold of the selective internal geometry of AQP1 within OmpF beta scaffold. b The three distinct internal pore geometries of OmpF that resulted from the employed redesign procedure included: (i) off-center pore closure design (OCD), (ii) uniform pore closure design (UCD), and (iii) cork-screw design (CSD)
