{"id":"W4364374145","doi":"10.1021/acsomega.2c07662","title":"Influence of Cysteine 440 on the Active Site Properties of 3-Deoxy-<scp>d</scp>-Arabino-Heptulosonate 7-Phosphate Synthase in <i>Mycobacterium tuberculosis</i> (<i>Mt</i>DAHPS)","year":2023,"lang":"en","type":"article","venue":"ACS Omega","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Active site; Chemistry; Conformational isomerism; Stereochemistry; Ligand (biochemistry); ATP synthase; Molecular dynamics; Shikimate pathway; Crystallography; Enzyme; Computational chemistry; Molecule; Biochemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009754131,0.0001135664,0.0001204884,0.00006834487,0.0001201852,0.0001843351,0.0001514681,0.0001645241,0.001280373],"category_scores_gemma":[0.0001832806,0.00007506251,0.0001211502,0.00007779829,0.0001196236,0.0001408369,0.00007550892,0.0002184044,0.0001301523],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001750123,"about_ca_system_score_gemma":0.000127575,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001274714,"about_ca_topic_score_gemma":0.001057216,"domain_scores_codex":[0.9999691,0.000004188485,0.000002363758,0.000007528015,0.0000103838,0.000006460482],"domain_scores_gemma":[0.9999368,0.00001996574,0.00001487027,0.000002445985,0.00001097639,0.00001488269],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003462181,0.00005975883,0.002307076,0.00006470127,0.00002142896,0.0001962628,0.00005932348,0.004526209,0.9898546,0.0003008136,0.0001510661,0.00211258],"study_design_scores_gemma":[0.00002799756,0.0003458475,0.01869269,0.00001508409,0.00003389993,0.0001599144,0.0001287286,0.05360127,0.925835,0.0001756527,0.0009604823,0.00002338128],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9991335,0.000113062,0.0003488226,0.00002405345,0.000003694582,0.000001147873,0.00006674548,0.00001006213,0.0002990115],"genre_scores_gemma":[0.9993319,0.00008210797,0.0002774852,0.000009559021,9.276781e-7,0.000001785796,0.0001158869,0.000006541809,0.0001738604],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001280373,"threshold_uncertainty_score":0.004283249,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0137181315757066,"score_gpt":0.2086683550001319,"score_spread":0.1949502234244253,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}