Reproduction of the Six Selected Protein-Ligand Complex Crystal Structures by Using the Normal-Mode-Analysis-Monitored Energy Minimization Procedure and Docking.

1Protein Data Bank code; 2number of the conformation-governing rotatable bonds of the ligand; 3number of different ligand conformations obtained using the normal-mode-analysis-monitored energy minimization procedure; 4intermolecular interaction energy calculated by the EUDOC program; 5the van der Waals component of the intermolecular interaction energy; 6the electrostatic component of the intermolecular interaction energy; 7mass-weighted root mean square deviation of the ligand calculated in the absence of the protein partner; 8mass-weighted root mean square deviation of the ligand calculated in complex with the protein partner.