Dataset of 12,500 In Silico Mutant Enzyme Sequences from 13 Diverse Parents Generated by Monte Carlo Algorithm

Description: This dataset contains over 12,500 amino acid sequences representing in silico-generated mutant enzymes derived from 13 structurally and functionally diverse parent proteins. The parent enzymes range from 100 to 800 residues in length and exhibit minimal pairwise sequence similarity, ensuring broad coverage across sequence space. All variants were generated using a novel Monte Carlo-based mutagenesis framework, which applies stochastic local edits to amino acid sequences while preserving core structural features. Each mutant sequence was selected to maintain a full-protein backbone RMSD of less than 2 Å from its parent structure, ensuring structural plausibility and retaining functional fold integrity. Active sites for each enzyme were defined and preserved during sampling; RMSD values for active site residues are reported for all mutants. Mutation sampling was guided by tunable Monte Carlo parameters, including `mc_temp` and `mc_steps`, which control the exploration depth and energy threshold of the sequence edits. The algorithm supports substitutions, insertions, and deletions but prioritizes conservative mutations near active regions. All sequences are provided in JSON and FASTA formats, along with per-sequence metadata including: Parent PDB ID and class-level annotation (e.g., Oxidoreductase, Hydrolase, etc.) Mutation site positions and counts Global and active-site RMSD Sequence identity to parent Monte Carlo sampling parameters Example Entry Format: { "pdb_id": "1THX", "enzyme_class": "Oxidoreductase", "active_site_residues": ["W36", "C37", "G38", "P39", "C40"], "mutants": [ { "sequence": "RETPMSKGVITIKDAEF...", "sequence_identity": 0.91, "rmsd_active_site": 0.07, "rmsd_full_protein": 1.93, "plddt_active_residues": 0.865, "mc_params": { "mc_temp": 0.001, "mc_steps": 700, "mutation_energy": 0.01061 } } ] } Metadata: Number of mutants: 12,519 Number of parent enzymes: 13 Sequence length range: 100–800 residues Max full-protein RMSD: < 2.0 Å Format: JSON (with sequence metadata), FASTA License: CC BY 4.0 Contact: [e-mail]