Fig. 4.

Special Kac fragment binder cases. (A) shows fragment poses that induce re-arrangement of Thr1396 into a peptide-bound like conformation, which is paired with a change of the BC-loop conformation. (B) shows the deep binding pose of F584, such that it displaces the whole water network. (C) shows four fragments that displace W4 only. The PDB codes for each fragment are available in Fig 3