{"id":"W2795002660","doi":"10.1021/acs.biochem.8b00274","title":"Rational Engineering of Multiple Active Sites in an Ester Hydrolase","year":2018,"lang":"en","type":"article","venue":"Biochemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":62,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"European Regional Development Fund; Biotechnology and Biological Sciences Research Council; Ministerio de Economía y Competitividad; Ministerio de Asuntos Económicos y Transformación Digital, Gobierno de España; H2020 Environment; European Commission; Genome Canada","keywords":"Active site; Oxyanion hole; Catalytic triad; Serine hydrolase; Hydrolase; Binding site; Catalysis; Chemistry; Substrate (aquarium); Ligand (biochemistry); Serine; Protein engineering; Enzyme; Combinatorial chemistry; Stereochemistry; Biochemistry; Biology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003165914,0.0004362334,0.0005258427,0.0002501982,0.0002307647,0.0005926857,0.0006261658,0.0004607245,0.0008581161],"category_scores_gemma":[0.0004415695,0.0003799764,0.000342834,0.0003176835,0.0003151985,0.0004431644,0.0005393933,0.0006257425,0.0003150585],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004247489,"about_ca_system_score_gemma":0.0004368166,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005663635,"about_ca_topic_score_gemma":0.001057547,"domain_scores_codex":[0.9998209,0.00003874938,0.00001281923,0.00003792952,0.00005574938,0.00003385085],"domain_scores_gemma":[0.9998912,0.00003648362,0.00002196012,0.00001778653,0.00001407542,0.00001854406],"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":[0.0005409256,0.0004053328,0.001306799,0.0002674803,0.00006607569,0.0008427909,0.0001065056,0.1030697,0.8495186,0.01290068,0.0003311737,0.03064395],"study_design_scores_gemma":[0.0002064192,0.0007867148,0.0006898786,0.00001900588,0.00007452934,0.000459571,0.00008857004,0.3097709,0.6782023,0.002117366,0.007549339,0.00003548579],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9261525,0.0005352514,0.0696398,0.0001494467,0.00003912174,0.00009328379,0.00008769086,0.0002616663,0.003041239],"genre_scores_gemma":[0.9527501,0.0004695274,0.04526674,0.00002470756,0.000004573016,0.00004884173,0.00008197349,0.00006749401,0.001286044],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008581161,"threshold_uncertainty_score":0.003081739,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005052337336199531,"score_gpt":0.2260961004550514,"score_spread":0.2210437631188518,"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."}}