Molecular simulation studies on B-cell lymphoma/leukaemia 11A (BCL11A).

B-cell lymphoma/leukaemia 11A (BCL11A) is a modulator of foetal-to-adult globin switching and is involved in brain development and normal lymphopoiesis. The three-dimensional structure of BCL11A and its structural domains had not yet been completely determined; hence, this study aimed to elucidate the structural domains of BCL11A. Molecular modelling and dynamics simulation studies were conducted using in silico tools with the templates selected based on Basic Local Alignment Search Tool (BLAST) searches of the Protein Data Bank (PDB). Ten protein models were generated using the MODELLER software, and the best model was selected according to the Discrete Optimised Protein Energy (DOPE) score and validated using the RAMPAGE server by evaluation of the Ramachandran plot. More than 93% of the amino acid residues of the best model of BCL11A were found to be in the favoured and allowed regions. The best model was validated using a 100-ns time span molecular dynamics simulation. The root-mean-square deviation, root-mean-square fluctuation, and radius of gyration values were found to explain the stability of the best BCL11A protein molecular model generated in the study. The validated best model of the BCL11A protein may be useful for effective modulator studies on foetal-to-adult globin switching and related research.