Probing Electrostatics in a DNA Repair Enzyme with pH-Sensitive Spin Labels

Sergey S. Ovcherenko published a dataset on figshare in March 2026, detailing experimental work on the bacterial enzyme Formamidopyrimidine–DNA glycosylase (Fpg). The 7.1 KB dataset, stored in MOL2 format, contains data from EPR spectroscopy using a novel pH-sensitive nitroxyl spin label to probe the local electrostatic potential near the enzyme's active site. This work provides evidence for mutation-induced shifts in electrostatic potential critical for DNA repair function.

Use Cases

• Modeling electrostatic potential changes in enzyme active sites based on pH-sensitive spin label data.
• Training or validating molecular dynamics simulations of DNA-protein complexes based on the experimental EPR data.
• Analyzing the impact of point mutations (e.g., E2Q) on local charge distribution based on the described pH response deviation.
• Developing methods for indirect probing of catalytic residue ionization states based on the described spin label approach.

Strengths

• Data is associated with a specific, novel experimental method using a pH-sensitive imidazolidine nitroxyl spin label.
• The work provides experimental evidence for a mutation-induced shift in local electrostatic potential at pH 7.00 and above.
• The dataset is licensed under CC-BY-NC-4.0, allowing for clear non-commercial reuse.

Limitations

• Row count and column-level documentation are absent; field semantics must be inferred after download.
• The dataset is very small at 7.1 KB, indicating limited scope.
• Description metadata is limited; actual data quality and structure require manual inspection.

Provenance

Source

figshare

Collection Method

Experimental data from EPR spectroscopy and molecular dynamics simulations, as described.

Time Range

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Freshness

Last updated 2026-03 18 06:13:31.

Geography

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