Sup. Figure 6: TRK-A with G595R mutation caused steric hindrance to foretinib. from Foretinib Overcomes Entrectinib Resistance Associated with the NTRK1 G667C Mutation in NTRK1 Fusion–Positive Tumor Cells in a Brain Metastasis Model
posted on 2023-03-31, 19:40authored byAkihiro Nishiyama, Tadaaki Yamada, Kenji Kita, Rong Wang, Sachiko Arai, Koji Fukuda, Azusa Tanimoto, Shinji Takeuchi, Shoichiro Tange, Atsushi Tajima, Noritaka Furuya, Takayoshi Kinoshita, Seiji Yano
The coordinates of TRK-A for the docking study of foretinib and entrectinib were prepared from the X-ray structures as stated in the Materials and Methods section. The coordinate of the G595R mutant for the docking study of foretinib was prepared using the Discovery Studio (version 4.5, BIOVIA, San Diego, CA, USA). The three-dimensional conformations of compounds were generated by OMEGA (version 3.141592-1.23.2.3, OpenEye Scientific Software, Santa Fe, NM, USA) with default settings. Docking was performed using FRED (version 3.0.1, OpenEye Scientific Software) with constraints making a hydrogen bond with Met592. The displayed docking models had the best FRED score.