Innovative tree-based method for sampling molecular conformations: exploring the ATP-binding cassette subfamily D member 1 (ABCD1) transporter as a case study.

ABSTRACT: We introduce a novel tree-based method for visualizing molecular conformation sampling. Our method offers enhanced precision in highlighting conformational differences and facilitates the observation of local minimas within proteins fold space. The projection of empirical laboratory data on the tree allows us to create a link between protein conformations and disease relevant data. To demonstrate the efficacy of our approach, we applied it to the ATP-binding cassette subfamily D member 1 (ABCD1) transporter responsible for very long-chain fatty acids (VLCFAs) import into peroxisomes. The genetic disorder called X-linked adrenoleukodystrophy (XALD) is characterized by the accumulation of VLCFA due to pathogenic variants in the ABCD1 gene. Using in silico molecular simulation, we exam

SUBMITTER: Haschka T 

PROVIDER: S-EPMC11325183 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature