Molecular Docking of ABCG2 Transporter

The previously reported human ABCG2 cryo-EM structure model (PDB code: 6ETI) was used for docking analysis (37 (link)). The molecular docking was performed as described (38 (link), 39 (link)) using the Maestro v11.1 software (Schrödinger, LLC, New York, NY, USA). The best docked-conformation of M3814 and ABCG2 transporter was established through the Glide XP (extra precision) docking analysis after the ligands were prepared in the low-energy pose. The top-score results were selected and subjected to induced-fit docking with the default protocol.

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Wu Z.X., Peng Z., Yang Y., Wang J.Q., Teng Q.X., Lei Z.N., Fu Y.G., Patel K., Liu L., Lin L., Zou C, & Chen Z.S. (2020). M3814, a DNA-PK Inhibitor, Modulates ABCG2-Mediated Multidrug Resistance in Lung Cancer Cells. Frontiers in Oncology, 10, 674.

Publication 2020

Maestro v11.1

Abcg2 transporter Human Ligands M3814

Corresponding Organization : Jinan University

Other organizations : Guangdong Provincial Occupational Disease Prevention Hospital, First Affiliated Hospital of Guangzhou University of Chinese Medicine

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Variable analysis

independent variables

The previously reported human ABCG2 cryo-EM structure model (PDB code: 6ETI) was used for docking analysis

dependent variables

The best docked-conformation of M3814 and ABCG2 transporter was established through the Glide XP (extra precision) docking analysis

control variables

The molecular docking was performed as described (38 (link), 39 (link)) using the Maestro v11.1 software (Schrödinger, LLC, New York, NY, USA)
The ligands were prepared in the low-energy pose

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