Fig. 5.

(a) Overlaying the crystal structures of 12 (green), 18 (cyan) and HHQ (3, orange, PDB entry 6Q7U) shows that the core quinazolinone structures occupy almost identical spaces within the LBD, with the alkyl chains extending out to the LBD entrance. Importantly, the carbonyl groups of 12 and 18 face towards Thr265, enabling a H-bond to form, whereas the carbonyl of HHQ faces the opposite wall of the LBD in the direction of the B-sub pocket; (b) The same trends are observed between 6 (gold), 19 (magenta) and 45 (yellow, PDB entry 4JVI). The chlorine atoms of 6, 19 and 45 directly overlap, demonstrating its importance in locking the structure’s conformation NHQ (46, PDB entry 4JVD) followed the above trends, but was omitted for clarity. (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)