{
  "record_type": "source_structure_manifest",
  "dataset": "3D models of NNC2215",
  "authors": [
    "Eva Johansson",
    "Daniele Granata"
  ],
  "repository": "Springer Nature Figshare",
  "dataset_doi": "10.6084/m9.figshare.26526460.v1",
  "dataset_url": "https://springernature.figshare.com/articles/dataset/3D_models_of_NNC2215/26526460",
  "related_article": {
    "title": "Glucose-sensitive insulin with attenuation of hypoglycaemia",
    "doi": "10.1038/s41586-024-08042-3",
    "url": "https://www.nature.com/articles/s41586-024-08042-3"
  },
  "license": {
    "name": "CC BY 4.0",
    "url": "https://creativecommons.org/licenses/by/4.0/"
  },
  "retrieved_utc_date": "2026-10-17",
  "attribution": "Johansson E, Granata D. 3D models of NNC2215. Springer Nature Figshare (2024). https://doi.org/10.6084/m9.figshare.26526460.v1. CC BY 4.0.",
  "interpretation": "These are author-supplied 3D models of NNC2215 open and closed states. They are useful, attributable model inputs; they are not experimentally resolved NNC2215 coordinates and do not provide the separate in-house macrocycle crystal structure used to seed the 2026 PaG molecular-dynamics study.",
  "files": [
    {
      "state": "active_open",
      "label": "Active/open NNC2215 model",
      "ligand_state": "Free D-glucose is modelled in the B29 macrocycle.",
      "path": "structures/nnc2215-open-model.pdb",
      "source_filename": "NNC2215_active_open form.pdb",
      "source_url": "https://ndownloader.figshare.com/files/48308383",
      "figshare_file_id": 48308383,
      "bytes": 85574,
      "md5": "ec4d0e098061a8eb534665eec52f0eb8",
      "sha256": "44c29d45b28ace4ede73a75a8e076dbca62e14b34bd3938a4b495ebd1270267a",
      "coordinate_atom_records": 990,
      "chain_ids": [
        "A",
        "B",
        "C",
        "D"
      ],
      "nonstandard_hetero_residue_labels": [
        "BGL",
        "LYX",
        "MC",
        "PHX"
      ],
      "coordinate_status": "Publisher-supplied model coordinates; not an experimentally resolved NNC2215 structure."
    },
    {
      "state": "inactive_closed",
      "label": "Inactive/closed NNC2215 model",
      "ligand_state": "The tethered glucoside is modelled in the B29 macrocycle.",
      "path": "structures/nnc2215-closed-model.pdb",
      "source_filename": "NNC2215_inactive_closed form.pdb",
      "source_url": "https://ndownloader.figshare.com/files/48308386",
      "figshare_file_id": 48308386,
      "bytes": 82929,
      "md5": "ff996257d2b41b74b51e4b82d4b267d1",
      "sha256": "a8287b859e73b274e8403ee56cd83564bc30fd0503d852829fa805fdc777e12d",
      "coordinate_atom_records": 968,
      "chain_ids": [
        "A",
        "B",
        "C"
      ],
      "nonstandard_hetero_residue_labels": [
        "LYX",
        "MC",
        "PHX"
      ],
      "coordinate_status": "Publisher-supplied model coordinates; not an experimentally resolved NNC2215 structure."
    }
  ]
}