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. 2021 Jun 29;6(27):17609–17620. doi: 10.1021/acsomega.1c02159

Figure 7.

Figure 7

Proposed mechanism of conformational changes of ligand-binding pocket on OLA binding. Four conformations (NI-closed/AD-closed (1), NI-open/AD-closed (1′ and 2), NI-open/AD-semi-open (3), and NI-open/AD-open (4) forms) of the ligand binding pocket of TNKS2 are shown. The dotted box indicates the conformational change between the NI-closed/AD-closed (1) and NI-open/AD-closed (1′) forms of apo-TNKS2. The black arrows indicate the main conformational change pathway of TNKS2 upon OLA binding. The ligand binding pocket is depicted using molecular surface representations. IPA molecule shown in the ball-and-stick model is in the NI-open/AD-closed (1′) form. XAV and water molecules shown in ball-and-stick and space-filling models are in the NI-open/AD-closed (2) and NI-open/AD-semi-open (3) forms, respectively. The OLA molecule shown in space-filling model is in the NI-open/AD-open (4) form. The hydrophilic and lipophilic regions are drawn in orange and blue, respectively.