Structural Study of Thioesterase Domains in Complex with Covalent Inhibitors
Bibliographic record
Abstract
Polyketide synthases (PKS) are large multifunctional enzymes that are responsible for the biosynthesis of a wide array of secondary metabolites that are of great interest for medical applications. PKS catalyze carbon-carbon bond formations by successive Claisen condensations of small thioesters. All PKS are organized in modules where each module is composed of catalytic domains that add a single ketide unit to the growing chain and optionally reduce the beta-keto function. The Thioesterase (TE) domain is responsible for the released of the final polyketide chain. Two ways are used by the TE domains: hydrolysis to form a linear chain or cyclization to form a macrolide. The molecular mechanism which controls the cyclization versus hydrolysis decision is not fully understood and a better understanding of this mechanism could be a great interest for generating new pharmaceutical compounds. To answer this question, we are studying the structure and function of PKS TE domains in collaboration with the group of Dr. Boddy (University of Ottawa). Recent results about the biochemical study in complex with inhibitors, crystallization and structures of one of these TE domains will be presented.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".