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. 2019 Dec 29;21(1):238. doi: 10.3390/ijms21010238

Figure 5.

Figure 5

Docking of TMP195 in the drug-binding pockets of ABCB1 and ABCG2. Binding modes of TMP195 with (A) the inward-open structure of human ABCB1 (PDBID:6QEX) and (B) structure of ABCG2 (PDB: 5NJ3) obtained after exhaustive docking using AutoDock Vina software as described in Section 4. TMP195 is presented as a molecular model with atoms colored as carbon–green, nitrogen–blue, oxygen–red, florine–white. The docking scores of the first nine poses (tighter binding) are shown on the left. Cartoon representation shows all nine binding poses in the side- and bottom-view of each transporter. Binding-cavity is shown in dark gray from the bottom-view, and TM helix numbers are specified. TMP195 is presented in green sticks. The lowest energy poses for TMP195 in the transmembrane region of ABCB1 and ABCG2 are presented in dark gray lines to illustrate the residues that are within 4 Å of the ligand. Figures were prepared using the Pymol molecular graphics system, Version 1.7 Shrödinger, LLC.