Boltzgen with explicit sidechains on NIPAH tagged for binding and not binding. Uses the Ephrin co-crystal structure to identify residues for binding interactions and selected various residues around the rest of the target surface as non-binding residues.

yaml:

entities:

• file: path: NIPAH.cif

  include: - chain: id: A

  binding_types: - chain: id: A binding: 108..111,174,178,270..271,327,357,359..361,370,373..376,399..402,426,428,450,452,457,560 not_binding: 191,227,303,318,326,338,339,340,345,347,349,376,386,471

• protein: id: B sequence: 100..150