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Identification and characterisation of putative drug binding sites in human ATP-binding cassette B5 (ABCB5) transporter.

Abstract：

:The human ATP-binding cassette B5 (ABCB5) transporter, a member of the ABC transporter superfamily, is linked to chemoresistance in tumour cells by drug effluxion. However, little is known about its structure and drug-binding sites. In this study, we generated an atomistic model of the full-length human ABCB5 transporter with the highest quality using the X-ray crystal structure of mouse ABCB1 (Pgp1), a close homologue of ABCB5 and a well-studied member of the ABC family. Molecular dynamics simulations were used to validate the atomistic model of ABCB5 and characterise its structural properties in model cell membranes. Molecular docking simulations of known ABCB5 substrates such as taxanes, anthracyclines, camptothecin and etoposide were then used to identify at least three putative binding sites for chemotherapeutic drugs transported by ABCB5. The location of these three binding sites is predicted to overlap with the corresponding binding sites in Pgp1. These findings will serve as the basis for future in vitro studies to validate the nature of the identified substrate-binding sites in the full-length ABCB5 transporter.

journal_name

Comput Struct Biotechnol J

journal_title

Computational and structural biotechnology journal

authors

Tangella LP,Arooj M,Deplazes E,Gray ES,Mancera RL

doi

10.1016/j.csbj.2020.12.042

subject

Has Abstract

pub_date

2020-12-30 00:00:00

pages

691-704

issn

2001-0370

pii

S2001-0370(20)30567-5

journal_volume

19

pub_type

杂志文章

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