Table 1.

Summary of crystal structures of factor Xa-ligand complexes used in this study.

PDB ID (Reference)	Resolution (Å)	Ligand Structure	RMSD Cluster Center (Å)	RMSD Binding Site (6 Å) a	Cluster ID	Tanimoto Distance b
2VWN [30]	1.61		-----	-----	I	0.000
2VWO [30]	1.60		0.435	0.269	I	0.091
2VVC [30]	1.95		0.320	0.711	I	0.109
2VVU [30]	2.30		0.327	0.911	I	0.125
2VWL [30]	1.80		0.137	0.732	I	0.155
2VWM [30]	1.96		0.338	0.695	I	0.213
2VVV [30]	1.73		0.301	0.977	I	0.371
2XBX [31]	1.85		-----	-----	II	0.000
2XC5 [31]	1.70		0.121	0.620	II	0.045
2XBW [31]	1.72		0.194	0.659	II	0.111
2XC0 [31]	2.05		0.120	0.767	II	0.128
2XC4 [31]	1.67		0.358	0.866	II	0.130
2PHB [26]	2.30		0.416	0.956	II	0.365
2XBV [31]	1.66		0.193	0.417	II	0.378
2W3K [32]	2.05		0.377	1.019	II	0.411
4BTI [33]	2.30		-----	-----	III	0.000
4BTU [33]	2.37		0.440	0.605	III	0.426
4BTT [33]	2.59		0.530	0.479	III	0.582
2W26 Rivaroxaban [27]	2.08		0.276	0.774	III	0.618
2P16 Apixaban [34]	2.30		0.290	0.928	III	0.689

^a All atoms within 6 Å from the center of mass of ligand alignment, ^b 1-Tanimoto Coefficient.