Dihydroergotamine ameliorates liver fibrosis by targeting transforming growth factor β type II receptor

Figure 3 The binding affinity and sites of dihydroergotamine and transforming growth factor β type II receptor. A: Transforming growth factor β type II receptor (TGFβR2) bound to dihydroergotamine (DHE) with a Kd of 17.64 μM; B: Molecular dynamics simulation results of DHE and TGFβR2. Root-mean-square deviation of TGFβR2 skeleton atom; C: Root-mean-square fluctuation of backbone Cα atoms of TGFβR2 skeleton atom; D: The secondary structure components of TGFβR2 and complex simulation systems in 0-200 ns; E and F: The binding sites of DHE and TGFβR2; G: The binding affinity of TGFβR2 mutants with DHE. TGFβ: Transforming growth factor β; TGFβR: Transforming growth factor β receptor; DHE: Dihydroergotamine.