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Identification of putative steroid-binding sites in human ABCB1 and ABCG2.

Abstract：

:Homology modelling was used to generate three-dimensional structures of the nucleotide-binding domains (NBDs) of human ABCB1 and ABCG2. Interactions between a series of steroidal ligands and transporter NBDs were investigated using an in silico docking approach. C-terminal ABCB1 NBD (ABCB1 NBD2) was predicted to bind steroids within a cavity formed partly by the P-Loop, Tyr1044 and Ile1050. The P-Loop within ABCG2 NBD was also predicted to be involved in steroid binding. No overlap between ATP- and RU-486-binding sites was predicted in either NBD, though overlaps between ATP- and steroid-binding sites were predicted in the vicinity of the P-Loop in both nucleotide-binding domains.

journal_name

Eur J Med Chem

journal_title

European journal of medicinal chemistry

authors

Mares-Sámano S,Badhan R,Penny J

doi

10.1016/j.ejmech.2009.02.027

subject

Has Abstract

pub_date

2009-09-01 00:00:00

pages

3601-11

issue

9

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(09)00114-7

journal_volume

44

pub_type

杂志文章

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