Mutate Residue(s)

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 Spruce function OEMutateResidues to perform mutations on the protein part of an OEDesignUnit. The required input is a dataset with an OEDesignUnit.

Promoted Parameters

Title in user interface (promoted name)

Mutation Options

Mutate Multiple Residues (mutate_residues): Mutate multiple residues. Format: ‘RESNAME:RESNUM:ICODE:CHAINID[:FRAGNO:ALTLOC],MUT_RESNAME’, e.g. ‘ALA:325: :A,TYR’ (note the blank/whitespace insert code). The regex ‘.*’ notation can be used as a wildcard. Separate multiple with ‘|’ delimiter, e.g. ‘ALA:325: :A,TYR|ASP:371: :A,CYS’.

  • Required

  • Type: string

Add hydrogens to DU (add_hydrogen switch): If off, then the DU will not be (re-)protonated. If on, then missing hydrogens are protonated and partial charges will be recomputed.

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]