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. 2021 Oct 30;12(3):1390–1405. doi: 10.1016/j.apsb.2021.10.024

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© 2022 Chinese Pharmaceutical Association and Institute of Materia Medica, Chinese Academy of Medical Sciences. Production and hosting by Elsevier B.V.

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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The binding model of the complex 1 against the CDK9–cyclin T1 PPI. (A–B) ITC analysis of the 1–CDK9 interaction. (A) Raw data for 19 sequential injections (2 μL per injection) of a solution of 1 (100 μmol/L) into a solution of CDK9 (5 μmol/L). (B) “Net” heat effects obtained by subtracting the dilution heat from the reaction heat, which was fitted by using the “one set of sites” binding model. N (sites) = 1.17 ± 0.05; K_d = 134 ± 68.2 nmol/L; ΔG = −9.38 kcal/mol; ΔH = −23.2 ± 1.4 kcal/mol; −TΔS = 13.4 kcal/mol. (C) Binding model of complex 1 with CDK9 (PDB code: 3BLH) which is depicted as a space-filling representation showing carbon (yellow), nitrogen (blue), chlorine (green) atoms. The binding pocket of the CDK9 is represented as a translucent green surface.