Decoding molecular recognition of inhibitors targeting HDAC2 via molecular dynamics simulations and configurational entropy estimation
Fig 5
Decomposition of binding free energy per-residue of HDAC2 when bound by various inhibitors.
(A) Contribution energies of all residues on HDAC2 are indicated when bound by either LLX (red), SAHA [60], 20Y (orange), IWX (blue), or 6EZ (purple) ligands. Topology diagram of HDAC2 is also depicted atop of the chart indicating the range of secondary structures along the residue sequence. Consensus of key residues that have significant contribution to the binding energy are identified by residue number and are specifically illustrated in more detail in a bar graph (B). Regions of the ligands those the key residues interact with are also indicated.