{"id":"W2901342070","doi":"10.1111/febs.14695","title":"Crystal structures of VIM‐1 complexes explain active site heterogeneity in VIM‐class metallo‐β‐lactamases","year":2018,"lang":"en","type":"article","venue":"FEBS Journal","topic":"Antibiotic Resistance in Bacteria","field":"Biochemistry, Genetics and Molecular Biology","cited_by":47,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institute of Infection and Immunity","funders":"National Institute of Allergy and Infectious Diseases; Biotechnology and Biological Sciences Research Council; FP7 Joint Technology Initiatives; Medical Research Council","keywords":"Protein Data Bank (RCSB PDB); Hydrolase; Active site; Carboxylate; Klebsiella pneumoniae; Binding site; Substrate (aquarium); Meropenem; Biology; Carbapenem; Escherichia coli; Enzyme; Ligand (biochemistry); Chemistry; Stereochemistry; Microbiology; Biochemistry; Antibiotic resistance; Antibiotics; Gene","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002164638,0.0001973382,0.000288911,0.00009293448,0.0001085374,0.00004947912,0.0002743555,0.0001465202,0.000174556],"category_scores_gemma":[0.0001295036,0.0001704121,0.0001468431,0.0000946884,0.0003110077,0.00001720502,0.0001186504,0.0001775399,0.000004940419],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003666726,"about_ca_system_score_gemma":0.00009491016,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000289463,"about_ca_topic_score_gemma":0.0004730216,"domain_scores_codex":[0.9986422,0.0001667442,0.0004044983,0.0002649839,0.0002093053,0.0003122617],"domain_scores_gemma":[0.9991242,0.0000225453,0.0003105389,0.0002693063,0.0001693486,0.0001041008],"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":[0.0005516045,0.00005784308,0.03564933,0.00001454158,0.0001064886,0.00001693552,0.0001238895,0.00001725245,0.962465,0.00005054922,0.0006056344,0.0003409218],"study_design_scores_gemma":[0.0006635846,0.0004055718,0.2065426,0.00003909236,0.00002214814,0.0001848736,0.0002117042,0.00001958162,0.7874233,0.0002379933,0.004058514,0.0001910372],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980961,0.0002325746,0.0007941311,0.00004329212,0.0002755998,0.00009962007,0.00008435835,0.000004923048,0.0003693643],"genre_scores_gemma":[0.9974272,0.00007388648,0.001768294,0.00008290773,0.0005290193,0.000001150416,0.00003861942,0.0000223173,0.00005655829],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1750418,"threshold_uncertainty_score":0.6949205,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01502599048606594,"score_gpt":0.2791478339073376,"score_spread":0.2641218434212716,"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."}}