Table 1. Root-Mean-Square Deviation (RMSD) and Fluctuation (RMSF) of PAR2, C5aR1, and GCGR and Their Allosteric Ligand in Different Lipid Compositions^a.

systems	RMSD protein, Å	RMSF protein, Å	RMSD ligand, Å	RMSF ligand, Å	RMSF of the most ligand dynamic fragment, Å
PAR2
POPC-L	1.6 ± 0.3	1.1 ± 0.2	1.6 ± 0.3	1.1 ± 0.2	1.5 ± 0.8
POPC-E	1.6 ± 0.3	1.0 ± 0.2
DMPC-L	1.9 ± 0.5	1.1 ± 0.2	2.3 ± 0.8	1.5 ± 0.5	2.4 ± 0.8
DMPC-E	2.0 ± 0.5	1.2 ± 0.2
POPC_Chol-L	1.7 ± 0.4	1.1 ± 0.2	1.8 ± 0.3	1.3 ± 0.3	2.0 ± 0.6
POPC_Chol-E	1.8 ± 0.4	1.2 ± 0.2
C5aR1
POPC_5O9H-L	1.8 ± 0.4	1.1 ± 0.2	2.5 ± 1.0	1.7 ± 0.7	2.8 ± 1.5
POPC_5O9H-E	1.9 ± 0.5	1.2 ± 0.2
DMPC_5O9H-L	1.8 ± 0.4	1.2 ± 0.2	4.7 ± 1.6	2.3 ± 0.9	1.8 ± 0.6
DMPC_5O9H-E	1.9 ± 0.4	1.2 ± 0.2
POPC_Chol_5O9H-L	1.9 ± 0.5	1.1 ± 0.3	2.3 ± 0.9	1.9 ± 0.8	2.6 ± 1.3
POPC_Chol_5O9H-E	1.9 ± 0.5	1.2 ± 0.3
POPC_6C1Q-L	2.2 ± 0.6	1.5 ± 0.3	1.3 ± 0.3	0.8 ± 0.3	0.9 ± 0.5
DMPC_6C1Q-L	1.7 ± 0.4	1.2 ± 0.3	0.8 ± 0.3	0.7 ± 0.2	0.7 ± 0.5
POPC_Chol_6C1Q-L	1.5 ± 0.3	1.0 ± 0.2	1.0 ± 0.4	0.8 ± 0.4	0.9 ± 0.7
GCGR
POPC-L	2.4 ± 0.6	1.3 ± 0.4	1.5 ± 0.5	1.2 ± 0.3	1.3 ± 0.5
POPC-E	2.8 ± 0.9	1.6 ± 0.4
DMPC-L	2.1 ± 0.5	1.2 ± 0.3	1.3 ± 0.3	1.1 ± 0.3	1.2 ± 0.5
DMPC-E	2.2 ± 0.5	1.3 ± 0.3
POPC_Chol-L	2.3 ± 0.6	1.3 ± 0.3	1.3 ± 0.4	1.0 ± 0.3	1.2 ± 0.5
POPC_Chol-E	2.8 ± 1.0	1.6 ± 0.4

^aRMSD and RMSF values are calculated based on the Cα atoms and nonhydrogen atoms for the receptor and ligand, respectively. The RMSD and RMSF calculations were performed for the ligand-bound (-L) and empty (-E) forms of the receptors. The RMSF of the most dynamic ligand fragment, involving benzonitrile of AZ3451 in PAR2, N-(1,3-benzodioxol-5-ylmethyl)ethanamine of NDT9513727 in C5aR1, and 1,3-dichlorobenzene of MK-0893 in GCGR is shown.