crystal structure X ray crystallography 7 Crystallography, X-Ray 5 chemistry 5 Article 4 Models, Molecular 3 amino acid sequence 3 binding site 3 enzyme activity 3 hydrophobicity 3 molecular docking 3 molecular model 3 sequence alignment 3 DFT calculations 2 Fluorine 2 Hirshfeld surface analysis 2 Ligands 2 Palladium 2 TG study 2 X ray diffraction 2 binding affinity 2 catalysis 2 comparative study 2 controlled study 2 crystallography 2 enzyme active site 2 fluorine 2 human 2 ligand 2 molecular dynamics 2