Binding Mechanism of UAMC-1110 to Fibroblast Activation Protein

Joep W. Wals published computational data on figshare in 2026 investigating the binding mechanism of the fibroblast activation protein inhibitor UAMC-1110. The dataset includes results from molecular dynamics and QM/MM calculations, detailing a covalent reaction pathway involving residues S624 and H734. The 1.6 MB ZIP file contains data supporting the analysis of proton transfer and complex dissociation mechanisms.

Use Cases

• Validate covalent binding mechanisms of FAP inhibitors based on described molecular dynamics simulations.
• Benchmark QM/MM calculation methods for enzyme-ligand interactions based on the described reaction pathway analysis.
• Inform the design of new theranostic compounds with prolonged tumor retention based on the described binding pose and stability findings.
• Study proton transfer pathways in enzymatic catalysis based on the described water-mediated protonation routes.

Strengths

• Dataset includes results from both molecular dynamics and QM/MM calculations, providing a multi-scale computational analysis.
• The description details a specific covalent reaction pathway involving residues S624 and H734, offering concrete mechanistic insights.
• Data is associated with a specific lead compound, UAMC-1110, designed for fibroblast activation protein inhibition.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for large-scale analyses.
• Data may reflect the specific computational models and parameters used by the author, inherent to figshare.

Provenance

Source

figshare

Collection Method

Computational simulations including molecular dynamics and QM/MM calculations.

Freshness

Last updated 2026-05-30 19:03:34; freshness should be verified.