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.

Promoted Parameters

Title in user interface (promoted name)

Residue State Options

Residue to edit (residue): Select residue to edit. Format: ‘RESNAME:RESNUM:ICODE:CHAINID[:FRAGNO:ALTLOC]’, e.g. ‘ALA:325: :A’ (note the blank/whitespace insert code). The regex ‘.*’ notation can be used as a wildcard.

  • Required

  • Type: string

Flip residue (flip): Flip ambiguous isoelectronic residue atoms

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Switch hydrogen atoms on His residue(s) (switch): Switches the hydrogens on histidine residue atoms (HID/HIE)

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Change protonation state of residue (prot_state): Change protonation state of residue, protonate or de-protonate.

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Re-optimize hydrogen bonding network (reoptimize): Re-optimize hydrogen bonding network after state changes

  • Type: boolean

  • Default: True

  • Choices: [True, False]