Guided Evolution of Recombinant Bombyx mori Acetylcholinesterase II by Homology Modeling to Change Pesticide Sensitivity
Bibliographic record
Abstract
Acetylcholinesterase (AChE) has been widely used for the detection of organophosphate and carbamate pesticides, due to its high sensitivity and low limit of detection to the presence of pesticides. The homology modeled recombinant Bombyx mori Acetylcholinesterase II (rBm-AChE II) and docking results with multiple pesticides inferred that Y398, located at the bottleneck of the active site gorge, might be important for enzyme sensitivity. Thus, three mutants (Y398G, Y398F, Y398W) were constructed and exhibited different enzyme activities and sensitivities. The results showed that Y398W possessed a remarkably increased enzyme activity, while Y398F had a significant reduction. The Y398F has an approximately 2-fold lower IC50 for some pesticides than the wild type enzyme, indicating a higher sensitivity. With the detailed investigation of the conformations of computer simulation, we propose that for the positively charged and small substrate ATChI, a larger side chain at position 398 improves the fixation of the substrate in an appropriate conformation for catalysis. For bulky substrates such as pesticides, the diffusion in the active site gorge may be related to the enlargement of the bottleneck by having proper orientations more easily. In addition, a more hydrophobic side chain at the bottleneck seemed to be beneficial for ligand diffusion.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".