Computational analysis outputs and scripts for the structural dynamics study of ANT(3″)-Ia aminoglycoside nucleotidyltransferase orthologues from Acinetobacter baumannii (AbANT) and Staphylococcus aureus (SaANT).
| Orthologue | Systems |
|---|---|
| AbANT | Apo, Spectinomycin, Plazomicin, AMP-Spectinomycin, Apigenin, ATP |
| SaANT | Apo, Spectinomycin, Plazomicin, AMP-Spectinomycin, Gallocatechin, ATP |
scripts/— MD simulation property plots (RMSD, RMSF, ROG, Ligand-RMSD, Ligand-SASA, interaction heatmaps)results/[orthologue]/[system]/dPCA/— All dPCA outputs including cluster representative PDBs, projection CSVs, FEL data, eigenvalues, silhouette scores, loadings and screeresults/[orthologue]/[system]/DCCM/— DCCM correlation matrix CSV
The core dPCA, FEL, DCCM, and trajectory-conversion (trj2xtc) pipelines are maintained in a private repository as part of ongoing unpublished research. These are available on request for collaboration or review purposes (co-authorship terms apply).
Full trajectory PDB files are stored in the companion repository: ANT-MDS-Database
Manuscript in preparation. Title: Plazomicin Reveals Orthologue-Specific Active-Site Plasticity in Aminoglycoside Nucleotidyltransferases Sikakane M. et al., 2026.