Fig. 2.

(A) Simulated annealing omit map (green, contoured at 2.5σ) for ACY-1083 (orange) and the water molecule (red sphere) bound to the Zn²⁺ ion (large gray sphere) in the active site of HDAC6. Metal coordination and hydrogen bond interactions are indicated by solid and dashed black lines, respectively. A stereoview appears in Fig. S2. (B) Molecular surface of the HDAC6 active site showing the heteroaromatic ring of the inhibitor nestled between F583 and F643. The phenyl group of the capping group lies adjacent to F583 and also P464 (not shown in this view).