{
  "decision": "do_not_start_production_complex_MD",
  "reason": "Neither ligand produced a pose within 2 \u00c5 of the structurally transferred reference. ACT is too small for an informative affinity ranking and BOG is a crystallographic pocket probe rather than a validated native substrate.",
  "required_before_MD": [
    "identify the native host-surface glycan or a justified acetylated oligosaccharide",
    "biochemically test whether the Asp-to-Asn CE3 active-site variant retains esterase activity",
    "obtain a reproducible catalytic pose or experimental ligand-bound constraint"
  ],
  "summaries": [
    {
      "ligand": "ACT",
      "top_affinity_kcal_mol": -2.695,
      "top_mode_template_rmsd_angstrom": 8.087,
      "best_template_recovery_mode": 8,
      "best_template_recovery_rmsd_angstrom": 2.635,
      "best_template_recovery_affinity_kcal_mol": -2.194,
      "any_pose_below_2A": false
    },
    {
      "ligand": "BOG",
      "top_affinity_kcal_mol": -5.238,
      "top_mode_template_rmsd_angstrom": 9.178,
      "best_template_recovery_mode": 17,
      "best_template_recovery_rmsd_angstrom": 5.167,
      "best_template_recovery_affinity_kcal_mol": -4.446,
      "any_pose_below_2A": false
    }
  ]
}