Homology modelling
The Crystal structure of human BLK was not available on RCSB PDB databases, hence its secondary structure was predicted from its primary sequence. We have done the homology modelling of Human BLK, for its further accuracy confirmation it was necessary to analyze its various structural properties. So, we have used the Schrodinger suite (Schrödinger, 2016) for the modelling and minimized the structure in protein preparation wizard and predicted active site on BLK.
The length of blk is 505 amino acids and the molecular weight is 57706 Da. We modelled three- dimensional structure of blk by using Schrodinger’s Prime (Jacobson et al., 2004) (Fig. 5A) and have got the sequence identity of 69.98. The Ramachandran Z-score value of the model is -1.182, the model is found to be related to HAEMATOPOETIC CELL KINASE (HCK). GMQE of the model is 0.77. Favoured by Ramachandran plot which is 95.25% (Fig. 7). The active site has been predicted using Schrodinger’s SiteMap (Halgren, 2009). We have got a total of 5 active sites on Human BLK. The best binding site for the ligand has shown in Fig. 5B.
Fig. 5 (A) Homology model of BLK, (B) Predicted active site