Antibody-Antigen Interface Ala-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 alanine scanning at the antibody-antigen interface and then performs MMPBSA analysis to identify residues that strongly contribute to the protein-protein interactions. Mutations are performed using OEMutateResidue with shell minimization.

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

Ala Mutation Writer (data_out): Output antibody design units with an Ala mutation that contains MMPBSA analysis compared to the inputreference.

  • Required

  • Type: dataset_out

  • Default: Ala_Scanning_Mutations

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

  • Required

  • Type: dataset_out

  • Default: Ala_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]