{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0004067584,0.0004403234,0.0006561564,0.0001340404,0.0001026909,0.00003857269,0.000645248,0.0002723359,0.00002678907],"category_scores_gemma":[0.001428603,0.0003343411,0.0002195498,0.0009468321,0.0003525394,0.0002646743,0.0002717892,0.0004713032,0.00008983883],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001075726,"about_ca_system_score_gemma":0.0001000621,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002509176,"about_ca_topic_score_gemma":0.00002571663,"domain_scores_codex":[0.997426,0.00008262467,0.0007638017,0.0005672316,0.0005662483,0.0005941386],"domain_scores_gemma":[0.9972565,0.001004672,0.0004062157,0.001001027,0.0002108116,0.0001208395],"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":[0.0001641338,0.00019572,0.001922207,0.0008146298,0.0001259972,0.00004265786,0.001772445,0.0009641315,0.9934705,0.00005730039,0.0002698079,0.0002004541],"study_design_scores_gemma":[0.0004980881,0.00004686503,0.001824465,0.0009232333,0.00006773447,0.000008190314,0.0008761359,0.0001830756,0.9942716,0.00009962858,0.001016823,0.0001841803],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9937112,0.0002739849,1.36282e-7,0.000417851,0.0000567136,0.0002126604,0.0003611618,0.000125703,0.004840539],"genre_scores_gemma":[0.9976824,0.0003644011,0.000003859761,0.000139169,0.00007051923,0.0001559549,0.00004266931,0.00006183383,0.001479183],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00397116,"threshold_uncertainty_score":0.9999109,"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."}}