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 toidentify 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)

Titles of required parameters (promoted names)

  • Failure Dataset Writer (data_out) type: dataset_out: Output dataset to which to write.
    Default: Ala_Scanning_Failures
  • Ala Mutation Writer (data_out) type: dataset_out: Output antibody design units with an Ala mutation that contains MMPBSA analysis compared to the inputreference.
    Default: Ala_Scanning_Mutations
  • Ala Mutation Report Writer (data_out) type: dataset_out: Outputs a record with equal-length csv correlating the mutation and its MMPBSA delta.
    Default: Ala_Scanning_Report
  • Input Dataset of Antibody Design Units (data_in) type: data_source: Input dataset containing the antibody design units of interest complexed with a protein or peptide antigen.