In Silico Assessment of Potential Druggable Pockets on the Surface of α1-Antitrypsin Conformers
Figure 5
Fragment docking to the A site targets the pharmacophore defined by Asn104, Thr114, and His139.
Best poses of the top-scoring 20 fragments (coloured sticks) from the ZINC dataset docked in the A site of A1AT (cartoon, blue). The majority of these fragments fill the pocket defined by Thr114 and Asn104 at the top, and His139 at the bottom (thin sticks, cyan), identified in our previous study as a potential allosteric site for targeting A1AT polymerization. Some of the fragments take advantage of hydrogen bonding opportunities presented by His139 and Thr114.