AlphaFold and Boltz-2 structural models of NRC2 coiled-coil oligomers and INF1–lipid complexes (Figure 4 of Kourelis, Bentham & Bozkurt, 2026

This deposit contains the predicted structural models used to generate Figure 4 of Kourelis, Bentham & Bozkurt, Computational biology for plant immunity: from structure prediction and protein–protein interactions to bioengineered disease resistance (submitted to New Phytologist). The review synthesises recent advances in AI-driven structure prediction, protein–protein interaction modelling, and computational protein design for plant immunity. The models archived here illustrate specific examples discussed in Figure 4 and are released to enable inspection, verification and reuse. Contents fold_nrc2_cc_domain_only_6x/ — AlphaFold 3 model of the Nicotiana benthamiana NRC2 coiled-coil (CC) domain as a hexamer (apo form). fold_nrc2_cc_domain_only_6x_20xole/ — AlphaFold 3 model of the N. benthamiana NRC2 CC-domain hexamer with 20 molecules of oleic acid bound. INF1-BetaSitesterol/ — Boltz-2 model of the Phytophthora infestans elicitin INF1 in complex with β-sitosterol. INF1-OleicAcid/ — Boltz-2 model of P. infestans INF1 in complex with oleic acid. Each folder contains the predicted structure file(s) (CIF/PDB), the input protein sequence(s) in FASTA, the ligand SMILES where applicable, the run configuration, and per-model confidence outputs (pLDDT, PAE and where applicable ipTM/pTM for AlphaFold; pLDDT, PAE, ipTM, ligand ipTM, PTM and affinity scores for Boltz-2). Methods The Nicotiana benthamiana NRC2 CC-domain hexamer models (apo and with 20 molecules of oleic acid) were generated with AlphaFold 3 via the AlphaFold Server (https://alphafoldserver.com/). The Phytophthora infestans INF1 ligand complexes were generated with Boltz-2 via the Neurosnap web interface (https://neurosnap.ai/), with ligands supplied as SMILES: Oleic acid: CCCCCCCC/C=C\CCCCCCCC(=O)O β-Sitosterol: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C Input protein sequences were obtained from UniProt ([NRC2 accession]; INF1: P15570). Default settings were used throughout; predictions were run between [month year] and [month year], and the exact inputs and outputs for each run are preserved in the corresponding folder. Reuse and citation These models are released under the Creative Commons Attribution 4.0 International (CC-BY 4.0) licence. If you use them, please cite this Zenodo deposit together with the associated New Phytologist review (citation and DOI will be added here once published; the paper's DOI will also be linked via the "Is supplement to" related identifier).