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. 2024 Apr 1;4(4):1632–1645. doi: 10.1021/jacsau.4c00123

Figure 4.

Figure 4

Different conformational complex structures of N-HSP90α. (A) Cartoon representation of the complex structure of compound 4 with N-HSP90α in the “loop-in” conformation (PDB ID: 8W4V). (B) Detailed interaction of compound 4 with relevant residues of N-HSP90α and water molecules in the ligand binding pocket. Yellow represents hydrogen bonds and purple represents salt bridges. (C) Thermodynamics data of compound 4 titrated into N-HSP90α with a concentration ratio of 400 μM: 25 μM measured by PEAQ-ITC. (D) In one asymmetric unit, both the apo form and the Ganetespid-bound form of N-HSP90α exhibit “loop-in” and “loop-middle” conformations (PDB IDs: 8KI4, 8W8K).