Antibody-Antigen Interface residue scanning

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

  • Solution-based/Biologics/Antibody Design/Target Preparation/Structure Prediction

  • Task-based/Target Prep & Analysis/Protein Preparation

Description

This floe runs residue scanning at the antibody-antigen interface and then performs MMPBSA analysis to identify residues that improve protein-protein interactions. Mutations are performed using OEMutateResidue with shell minimization turned on if specified.

Related Floes Antibody Mutate Residue(s), Mutate Residue(s)

Promoted Parameters

Title in user interface (promoted name)

Parameters

Input Dataset of Antibody Design Units (data_in): Input dataset containing the antibody design units of interest complexed with a protein or peptide antigen.

  • Required

  • Type: data_source

Minimize Sidechain Shell (minimize_sidechains_shell_for_mutations): Minimizes the sidechain shell during mutations to improve odds of success after initial failure. Sidechains surrounding the target sidechain will be allowed to move.

  • Required

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Residue Mutation Writer (data_out): Output antibody design units with residue mutation that contains MMPBSA analysis compared to the input reference.

  • Required

  • Type: dataset_out

  • Default: Residue_Scanning_Mutations

Failure Dataset Writer (fail_cube): Output dataset to which to write.

  • Required

  • Type: dataset_out

  • Default: Residue_Scanning_Failures

Remove Design Unit from Results (remove_du): Design unit is removed if it is present.

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]