Rotamers of a Residue

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 OERotamers to generate and return design units with different rotamers of a protein residue. The required input is a dataset with an OEDesignUnit.

Promoted Parameters

Title in user interface (promoted name)

Rotamer Options

Residue Name (res_name): Name of residue to get rotamers for.

  • Required

  • Type: string

Residue Number (res_num): Number of residue to get rotamers for.

  • Required

  • Type: integer

Residue Chain ID (res_cid): Chain ID of residue to get rotamers for.

  • Required

  • Type: string

Residue Insertion Code (res_ins): Insertion code of residue to get rotamers for.

  • Required

  • Type: string

  • Default:

Residue FragNo (res_fragno): Fragment number of residue to get rotamers for.

  • Type: integer

Residue Altloc (res_altloc): Alternate location identifier of residue to get rotamers for.

  • Type: string

Rotamer Library (rot_lib): Rotamer library to use for side-chain building.

  • Required

  • Type: string

  • Default: Richardson2016

  • Choices: [‘Dunbrack’, ‘Richardson’, ‘Richardson2016’]

Rotamer Coverage % (rot_coverage): Coverage of the rotamers returned from the library in percent.

  • Required

  • Type: decimal

  • Default: 100.0

Remove clashing rotamers (remove_clashing): Remove rotamers that clash with the remaining atoms.

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]