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

Abstract: 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 a critical step 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. Some case studies for the selection of crystal structures of TACE, 11β-HSD1, DprE1 andSARS-CoV-2 Mpro enzymes have been discussed for the purpose of illustration.