ZFIN Image: Hosseinzadeh et al., 2021, Fig. 2

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Figure Caption

Fig. 2 Crystal structure of des1.1.0 has the designed monomer structure but adopts a different binding orientation.

a Chemical structure of des1.1.0. b des1.1.0 inhibits HDAC2 with an IC₅₀ of 289 nM (Source Data are provided as a Source Data file). c Overlay of the designed peptide model des1.1.0 (dark gray) with the crystal structure (light gray). Some sidechains are removed for clarity. SHA anchor is shown in orange. d Overlay of des1.1.0 binding mode in original computational design (dark gray) and crystal structure (light gray) shows a clear rotation around SHA—Zn²⁺ axis in the binding pocket. e Crystal structure of des1.1.0 (PDB ID: 6WHO) shows several water-mediated interactions at the interface. Water molecules are shown as green spheres.

Acknowledgments

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