ONLINE RESOURCE 2

Article title:
Noncanonical catalytic-relay geometry and PET-oligomer accommodation in a CheB-like alpha/beta-hydrolase from Pseudomonas marincola

Journal: Structural Chemistry
Article type: Research
Author: Mahira Shaikh
Affiliation: Department of Biomedical Engineering, Ziauddin University, Karachi, Pakistan
Corresponding author email: mahhii99.21@gmail.com

Contents
01_Target_and_ColabFold
  Target FASTA sequence, rank-1 relaxed coordinates, confidence scores, configuration, and run log.

02_SWISS_MODEL
  Selected SWISS-MODEL model 2 coordinates and model/report metadata.

03_MolProbity
  Consolidated model-validation summary.

04_CASTpFold
  Curated pocket outputs and interpretation files for the ColabFold model, SWISS-MODEL model 2, and experimental 6SBN comparator.

05_Docking
  Prepared receptors and ligands, docking boxes, production results, complete pose-level geometry screen, summaries, and selected pose coordinates.

06_Geometry_Screening
  Geometry-screening script, explanatory readme, and regenerated complete pose table.

This ZIP is cited in the manuscript as Online Resource 2 (ESM_2.zip). The files were repackaged from the author-supplied archive without changing the underlying scientific data.
