Computational structural and mechanistic characterization of alanine dehydrogenase from Melghiribacillus thermohalophilus (MetAlaDH): homology models, docking poses, and interaction analyses
Year: 2026
Type: dataset
Abstract: This dataset supports the computational study of alanine dehydrogenase from the polyextremophile Melghiribacillus thermohalophilus (MetAlaDH; UniProt A0A4R3N762). It contains the hexameric homology model built with SWISS-MODEL using Geobacillus kaustophilus AlaDH (PDB 8HYH) as template, the AlphaFold 3 monomeric model, the eight docked protein-ligand complexes (apo, holo-NAD+ and holo-NADH states with pyruvate, L-alanine, NAD+ and NADH), the raw PLIP interaction reports for all complexes, the re-docking control files for the GkAlaDH 8HYH template, and the MetAlaDH protein sequence.
Source: Mendeley Data
DOI: 10.17632/5s9h4hz8tp
Authors: ÇAVUŞ, Ayşe Nurbanu, AKTAŞ, Fatih
Institution: Düzce Üniversitesi
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W7169830824