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. Author manuscript; available in PMC: 2024 Jan 12.
Published in final edited form as: Curr Opin Chem Biol. 2022 Jul 6;70:102179. doi: 10.1016/j.cbpa.2022.102179

Figure 2. Simulated class I HDAC complexes.

Figure 2.

(A) Two NCOR1-GPS2 (green) fusion complexed with two HDAC3 (grey), four equivalents of TBL1(pink) tetramerization domain, IP6 (red/orange/dark grey/white), potassium (purple) and zinc (blue). (B) MIER-HDAC1 (green-grey) complex with IP6 (red/orange/dark grey/white), potassium (purple) and zinc (blue). (C) RERE-HDAC1 (green-grey) complex with IP6 (red/orange/dark grey/white), potassium (purple) and zinc (blue). (A-C) Complexes simulated with AlphaFold multimer; pLDDT quintiles depicted by green gradient with darker color corresponding to higher pLDDT. Top-scoring models were selected and potassium, zinc, and inositol hexaphosphate were added based on an existing model (PDBID: 5ICN), then subjected to Rosetta relax for further refinement. Lowest energy structures were selected for depiction. All structures rendered with ChimeraX.