Superpose DUs

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 OESuperpose to align a design unit onto a reference design unit. Various superposition methods are available, based on sequence, secondary structure, or binding site shape. The required input is a dataset with an OEDesignUnit and a reference design unit. Note: Docking Receptors on the design units will be cleared as part of superposition and will have to be re-created afterwards.

Promoted Parameters

Title in user interface (promoted name)

Reference Input

Reference DU (ref_du): Dataset containing the reference DU

  • Required

  • Type: data_source

Superpose Options

Use ligands constraints (ligand_constraints): Option to use bound ligands as constraints.

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Superposition method (superpos_method): Superposition method.

  • Required

  • Type: string

  • Default: SiteSequence

  • Choices: [‘GlobalSequence’, ‘SiteSequence’, ‘DDMatrix’, ‘SSE’, ‘SiteHopper’]