. Author manuscript; available in PMC: 2021 Jul 1.

Published in final edited form as: Proteins. 2020 Feb 8;88(7):853–864. doi: 10.1002/prot.25877

Table 1.

List of the model systems used for molecular simulation. In all four models, the residues Asp407 and Asp408 in TM domain are kept deprotonated in monomer I and monomer III. For system 2, the Asp408 of monomer II is protonated, while for system 3 the Asp407 of monomer II is protonated. Indole molecule has been placed in monomer II for the first three systems.

Model System	Indole	Monomer I	Monomer II	Monomer III
1	Yes	D407⁻/D408⁻	D407⁻/D408⁻	D407⁻/D408⁻
2	Yes	D407⁻/D408⁻	D407⁻/D408^H	D407⁻/D408⁻
3	Yes	D407⁻/D408⁻	D407^H/D408^⁻	D407⁻/D408⁻
4	No	D407⁻/D408⁻	D407⁻/D408⁻	D407⁻/D408⁻