Structural Bioinformatics and Molecular Docking Data for Istradefylline at Human and Rat Adenosine A2A Receptors

Résumé fourni par la source

This dataset contains the machine-readable structural bioinformatics and molecular docking outputs underlying the analysis of istradefylline (JQ9) binding to human and rat adenosine A2A receptors. Three receptor systems are included: (i) the 8RW0 human A2A receptor–istradefylline complex used for docking-protocol calibration and redocking, (ii) the 8GNG human A2A receptor–istradefylline complex used as an independent structural validation system, and (iii) a comparative model of the rat A2A receptor (UniProt P30543) used to assess cross-species structural compatibility in the 8RW0 coordinate frame. The deposited files include the locked docking protocol and reproducibility documentation; calibration, seed-level, and receptor-system summaries; contact-occupancy and residue-interaction analyses; physical-plausibility and PoseBusters assessments; analysis and visualization scripts; and SHA-256 checksums. Docking calculations were performed using ten predefined random seeds. The analyses distinguish the Vina top-ranked pose from the best symmetry-aware geometric recovery among the first ten ranked poses. This dataset supports the results presented in Supplementary Tables S3–S6 and Supplementary Figures S4–S5 of the associated manuscript and is provided to facilitate transparency and computational reproducibility. The docking results assess pose sampling, score-based ranking, contact preservation, and physical plausibility. Docking scores should not be interpreted as experimental binding affinities. The deposited results do not establish receptor selectivity, in vivo target engagement, or a causal mechanism linking A2A receptor blockade to physiological, glial, transcriptional, or proteomic outcomes.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.