. 2022 Jun 2;9:836572. doi: 10.3389/fmolb.2022.836572

TABLE 2.

Overlap similarity values between Roc-A and native ligands of complexes analyzed.

PDB ID	Ligand name	Overlap^[a]					Resolution (Å)^[b]
PDB ID	Ligand name	100ste	100elt	60ste/40elt	40ste/60elt	50ste/elt	Resolution (Å)^[b]
2CGX	3D3	0.613006	0.546267	0.538365	0.538086	0.537710	2.20
2BRN	DF1	0.722827	0.392307	0.490008	0.412153	0.447358	2.80
2BRO	DF2	0.707922	0.463492	0.543004	0.475574	0.508122	2.20
2BRM	DFZ	0.783006	0.357218	0.491289	0.359335	0.423177	2.20
2WMU	ZYU	0.629184	0.350906	0.457512	0.417874	0.437330	2.60

100ste = 100% of steric contribution; 100elt = 100% of electrostatic contribution; 60ste/40elt = 60% steric and 40% electrostatic; 40ste/60elt = 40% steric and 60% electrostatic; and 50ste/50elt = 50% of both contributions. ^[a]: Overlap similarities values obtained using the software Biovia Discovery Studio Visualizer. ^[b]: Data retrieved from rcsb.org.