Table 2.

Mean and standard deviation of protein backbone RMSD, solvent accessible surface area (SASA), radius of gyration (R_g) and ligand RMSD values calculated from the data of 20 ns MD trajectories of the ST2 receptor in apoprotein form and in complexes with 20 investigated ligands and 2 docking poses of the control compound iST2-1

Complex	RMSD of protein Cbackbone (Å)	SASA (nm2)	Rg (Å)	RMSD of heavy atoms of ligand (Å)
Apoprotein	3.29 ± 1.15	110.40 ± 1.04	19.02 ± 0.35
ZINC01951267	2.60 ± 0.31	110.16 ± 1.02	18.57 ± 0.19	1.12 ± 0.32
ZINC02065976	4.58 ± 0.60	110.91 ± 1.11	19.20 ± 0.28	2.80 ± 0.64
ZINC02876200	2.76 ± 0.29	109.95 ± 1.11	18.43 ± 0.16	2.44 ± 0.71
ZINC08444471	3.08 ± 0.45	110.36 ± 1.17	18.62 ± 0.27	1.93 ± 0.49
ZINC08821844	3.28 ± 0.43	110.31 ± 1.19	19.23 ± 0.16	1.68 ± 0.19
ZINC08911140	4.15 ± 0.91	108.91 ± 1.12	19.10 ± 0.29	0.62 ± 0.27
ZINC09090269	3.03 ± 0.40	109.80 ± 1.06	18.96 ± 0.20	1.58 ± 0.47
ZINC16933127	3.04 ± 0.45	110.24 ± 1.12	18.30 ± 0.19	1.92 ± 0.43
ZINC20527417	2.31 ± 0.28	109.75 ± 1.23	18.65 ± 0.15	2.54 ± 0.60
ZINC31554431	4.31 ± 0.67	109.84 ± 0.99	19.14 ± 0.22	1.90 ± 0.29
ZINC32690934	3.72 ± 0.43	111.44 ± 0.99	19.22 ± 0.19	1.66 ± 0.28
ZINC39869848	3.11 ± 0.44	109.80 ± 1.22	18.68 ± 0.28	1.96 ± 0.39
ZINC40622701	3.30 ± 0.48	109.09 ± 1.08	18.96 ± 0.19	1.69 ± 0.24
ZINC40658091	3.07 ± 0.41	109.50 ± 1.29	18.74 ± 0.14	1.60 ± 0.28
ZINC40658929	2.79 ± 0.34	109.08 ± 1.06	18.94 ± 0.18	1.60 ± 0.42
ZINC40659076	2.23 ± 0.23	108.71 ± 1.15	18.87 ± 0.15	1.92 ± 0.63
ZINC40659148	3.74 ± 0.68	111.05 ± 1.61	19.12 ± 0.31	2.02 ± 0.42
ZINC40659221	3.00 ± 0.46	110.23 ± 1.02	18.78 ± 0.18	1.91 ± 0.36
ZINC59502934	2.57 ± 0.31	109.36 ± 1.03	18.69 ± 0.17	1.79 ± 0.25
ZINC59514725	3.27 ± 0.41	108.82 ± 1.09	18.24 ± 0.31	1.34 ± 0.25
iST2-1 (pose 2)	2.72 ± 0.25	108.80 ± 1.45	18.56 ± 0.21	2.01 ± 0.63
iST2-1 (pose 3)	2.81 ± 0.74	110.07 ± 1.11	18.82 ± 0.24	1.69 ± 0.65