{"id":"W2104367605","doi":"10.1021/bi047820z","title":"Refined Solution Structure of the LpxC−TU-514 Complex and p<i>K</i><sub>a</sub> Analysis of an Active Site Histidine:  Insights into the Mechanism and Inhibitor Design<sup>,</sup>","year":2005,"lang":"en","type":"article","venue":"Biochemistry","topic":"RNA and protein synthesis mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":79,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"National Institute of Allergy and Infectious Diseases; National Institute of General Medical Sciences","keywords":"Aquifex aeolicus; Active site; Chemistry; Bacterial outer membrane; Stereochemistry; Histidine; Biochemistry; Homology modeling; Enzyme; Escherichia coli","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001872969,0.000494413,0.0004562335,0.0001615243,0.0004646819,0.0004189568,0.001153327,0.0007564599,0.001735659],"category_scores_gemma":[0.0004289001,0.0003043758,0.0001958417,0.0003345027,0.0004207099,0.0003642555,0.0002359666,0.001416227,0.0002620953],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001383844,"about_ca_system_score_gemma":0.0007562956,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009440587,"about_ca_topic_score_gemma":0.007955953,"domain_scores_codex":[0.9998951,0.00001321623,0.000005917933,0.00002819494,0.00003712763,0.00002039619],"domain_scores_gemma":[0.9998772,0.00002943327,0.00002533991,0.00001079853,0.00003148786,0.00002573369],"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":[0.00114066,0.0002109304,0.003953756,0.0003832789,0.0001140992,0.0009515361,0.0005067853,0.0145377,0.9628665,0.002001232,0.002849794,0.01048353],"study_design_scores_gemma":[0.0004649613,0.0009469207,0.02432166,0.00005914234,0.0002185792,0.0009195519,0.0009191215,0.1028283,0.8460965,0.001003083,0.0220633,0.000158872],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.993244,0.001168218,0.002537664,0.0003848908,0.00003389237,0.00002223725,0.0005982782,0.0001844853,0.00182639],"genre_scores_gemma":[0.9824829,0.001277132,0.008492092,0.0001887975,0.00001513329,0.00004374638,0.005435307,0.00007079096,0.001994089],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009440587,"threshold_uncertainty_score":0.01877129,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00857022558933117,"score_gpt":0.2126638248227823,"score_spread":0.2040935992334512,"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."}}