High-affinity probes for androgen receptor imaging: from cells and in silico modeling to whole-body fluorescent applications

Structural information in support of the manuscript "High-affinity probes for androgen receptor imaging: from cells and in silico modeling to whole-body fluorescent applications"by Saheed A. Ayodeji1,2, Yaroslav Balytskyi3, Destina Unaegbu1,4, Allison Ingman1,2, Christopher V. Kelly3, Sheryl Roberts1,2* 1 Molecular Therapeutics Program, Oncology, Karmanos Cancer Institute, Detroit, MI, 48201, USA. 2 Department of Oncology, School of Medicine, Wayne State University, Detroit, MI, 48201, USA. 3 Department of Physics and Astronomy, College of Liberal Arts and Sciences, Wayne State University, Detroit, MI, 48202, USA.4 Department of Chemistry, College of Liberal Arts and Sciences, Wayne State University, Detroit, MI, 48202, USA. Included here are the structural details of androgen receptor (AR) variants, bound ligands, and the majority-voted ligand binding pocket. AR variants include wild-type aa670-919 and clinically relevant AR mutants (F877L, T878A, H875Y, W742C, and F877L/T878A). Ligands include 5-dihydrotestosterone (DHT), metribolone, ARi-NH, ARi-488-FL, and ARi-650-FL. The unbound (APO) structures are also provided. The joint structure prediction of the protein and ligand were calculated through Chai-1 (1). The ligand binding pocket was calculated by RAPID-Net (2). Further details are provided in the manuscript. A preprint of the manuscript is available on the ChemRxiv:https://chemrxiv.org/engage/chemrxiv/article-details/67c5bcfa81d2151a02e11171DOI: 10.26434/chemrxiv-2025-40bvk-v2 (1) Chai Discovery, Jacques Boitreaud, Jack Dent, Matthew McPartlon, Joshua Meier, Vinicius Reis, Alex Rogozhnikov, and Kevin Wu, "Chai-1: Decoding the molecular interactions of life" bioRxiv 2024.10.10.615955, DOI: 10.1101/2024.10.10.615955https://www.biorxiv.org/content/10.1101/2024.10.10.615955v2 (2) Yaroslav Balytskyi, Inna Hubenko, Alina Balytska, and Christopher V. Kelly, "Accurate Pocket Identification for Binding-Site-Agnostic Docking." arXiv 2025, 2502.02371, DOI:10.48550/arXiv.2502.02371https://arxiv.org/abs/2502.02371