Residue State Changer

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/SPRUCE

  • Role-based/Computational Chemist

  • Solution-based/Virtual-screening/Target Preparation

  • Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation

  • Task-based/Target Prep & Analysis/Protein Preparation

Description

This floe uses OEBio function OESwapAIEResidueAtoms and Spruce function OEProtonateDesignUnit to flip and change the ionization state of specific residues in a design unit. The required input is a dataset with an OEDesignUnit.

Parameter title in user interface (promoted name)

  • Input Design Unit (data_in) type: data_source: Dataset with design unit(s) to be modelled

Parameter title in user interface (promoted name)

  • Residue to edit (residue) type: string: Select residue to edit (format is RESNAME:RESNUM:ICODE:CHAINID[:FRAGNO:ALTLOC] - separate multiple with | delimiter.

Parameter title in user interface (promoted name)

  • Output Dataset (data_out) type: dataset_out: Dataset with modelled design unit.
    Default: ResidueStatesModifiedDesignUnits

Parameter title in user interface (promoted name)

  • Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.
    Default: failed_ResidueStatesModifiedDesignUnits