CYP450BM3: Fe→Mn Substitution Effects on Catalytic Cycle from QM/MM Calculations

A computational chemistry dataset from figshare containing XYZ files describing structural and electronic implications of iron-to-manganese substitution in the cytochrome P450BM3 enzyme. The data was authored by Vandana Kardam and last updated in May 2026. It is derived from hybrid quantum mechanics/molecular mechanics (QM/MM) calculations.

Use Cases

• Analyzing conformational changes in the heme-peroxo species based on the described tilting away from the propionate side chain.
• Modeling proton relay pathways in cytochrome P450 based on the described new pathway via His266.
• Comparing electronic structure and reactivity between Fe- and Mn-substituted enzymes based on the described redistribution of electron density and push-pull effect.
• Studying the formation of Compound 0 from heme-peroxo species based on the described facile process.

Strengths

• Data is openly available under a CC-BY-NC-4.0 license.
• The dataset is focused on a specific, well-described biochemical mechanism.
• The description provides a clear scientific hypothesis and findings.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small at 27.1 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Generated from hybrid quantum mechanics/molecular mechanics (QM/MM) calculations as described.

Time Range

null

Freshness

Last updated 2026-05-15 10:46:25; freshness should be verified.

Geography

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