Subset Design Unit to Smallest Binding Unit
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 reduces a design unit to the smallest unit based on the binding site residue location. Thus, if the design unit is a dimer and the design unit binding site is in chain A, it will remove chain B. This makes the unit smaller, which can be cost effective for certain types of calculations, such as molecular dynamics based approaches. While cost effective, it should be noted that depending on the calculation, the results could be affected by simulation of a monomer instead of a dimer, so this cannot be recommended as a general strategy.
Promoted Parameters
Title in user interface (promoted name)
Subset Options
Retain solvent close to primary unit, but with different chain IDs (retain_solvent): Retains solvent within a threshold distance of the primary unit.
Required
Type: boolean
Default: True
Choices: [True, False]
Solvent within distance (dist): The heavy atom distance threshold used to determine whether to retain a water molecule.
Required
Type: decimal
Default: 5.0
Within Components (within_choices): Components near to the binding site used to calculate distance for the solvent subset.
Required
Type: string
Default: [‘protein’, ‘nucleic’, ‘ligand’, ‘cofactors’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]
Choices: [‘protein’, ‘nucleic’, ‘ligand’, ‘solvent’, ‘metals’, ‘counter_ions’, ‘lipids’, ‘packing_residues’, ‘sugars’, ‘undefined’, ‘cofactors’, ‘excipients’, ‘polymers’, ‘post_translational’, ‘other_proteins’, ‘other_nucleics’, ‘other_ligands’, ‘other_cofactors’]