Selection of Suitable Protein Structure from Protein Data Bank: An Important Step in Structure-based Drug Design Studies

The selection of a protein structure is an important step for the success of the drug discovery process using structure-based design. Selection of the right crystal structure is critical as multiple crystal structures are available for the same protein in the Protein Data Bank (PDB). In this communication, we have discussed a systematic approach for selecting the right type of protein structure. Selecting crystal structures of TACE, 11 beta-HSD1, DprE1, and SARS-CoV-2 M-pro enzymes for some case studies have been discussed for illustration.

Automated summary

The selection of the right protein structure is crucial for the success of drug discovery through structure-based design. This study presents a systematic approach for choosing the appropriate type of protein structure, with case studies on TACE, 11 beta-HSD1, DprE1, and SARS-CoV-2 M-pro enzymes for illustration.