{"id":"W4323312158","doi":"10.7554/elife.84632","title":"Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B","year":2023,"lang":"en","type":"article","venue":"eLife","topic":"Protein Tyrosine Phosphatases","field":"Biochemistry, Genetics and Molecular Biology","cited_by":72,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"National Institute of General Medical Sciences; National Science Foundation of Sri Lanka; City College of New York; National Institutes of Health; U.S. Department of Education","keywords":"Allosteric regulation; Ligand (biochemistry); Chemistry; Small molecule; Crystallography; Molecule; Solvation; Protein structure; Binding site; Biophysics; Biology; Biochemistry; Receptor","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":[0.0002096108,0.0001693078,0.0001864479,0.0001361043,0.0000647069,0.00002323352,0.0002935008,0.0001326866,0.00001919151],"category_scores_gemma":[0.000207362,0.000169314,0.0001145627,0.0004927284,0.0000288951,0.000003212184,0.0002623697,0.00007811941,0.00004682102],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000007656817,"about_ca_system_score_gemma":0.00003773826,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001479523,"about_ca_topic_score_gemma":0.00000879229,"domain_scores_codex":[0.998808,0.000049974,0.0002503942,0.000371323,0.0002025549,0.0003177815],"domain_scores_gemma":[0.9992157,0.00001053127,0.00008696053,0.0004561648,0.00009495141,0.0001356584],"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":[0.00004806728,0.00002834211,0.002417858,0.00003452961,0.00005769409,0.000007279938,0.00002420874,0.00004742921,0.9644202,0.00006632738,0.03270891,0.0001391372],"study_design_scores_gemma":[0.000331089,0.0002266339,0.004258856,0.00005675631,0.00001131166,0.00000250182,0.0000277941,0.000003238816,0.984807,0.00002020168,0.01007143,0.0001832498],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9969054,0.001742157,0.000179623,0.0001870663,0.0001961676,0.0003532139,0.0002521894,0.00004320531,0.0001410159],"genre_scores_gemma":[0.9961818,0.0001438686,0.001543717,0.0006712013,0.0001946668,0.00006855336,0.0006641393,0.00003664096,0.0004953543],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02263748,"threshold_uncertainty_score":0.6904423,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01304980937298151,"score_gpt":0.2591893722631372,"score_spread":0.2461395628901557,"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."}}