Figure 1

Characterization of a docked pose of one ligand. In the first line, the free energy score (-8.3) is specified, followed by it multiplicity (m), the ligand file name (5669377-1), the molecular weight (MW), the number of hydrogen-bond donors and acceptors (HBd and HBa), the number of torsions (t), -NO₂ groups (NO2) and rings (r). The second line specifies the pose number (84), the number of hydrogen bonds between the ligand and the protein (nHB), the ligand charge (q), the protein atom (atom and residue names and numbers) closest to the ligand (pa), the distance from the binding site (Rbs) and the chemical formula (F). The subsequent lines describe ligand-protein contacts: ligand atom (L) number and name - protein atom number, name, residue number and name. Contact is defined as pairs of ligand-protein atoms that are mutually proximal. In addition, the pose list is preceded by statistics giving the number of poses in different free-energy score range.