{"id":"W2066362126","doi":"10.1021/jm060570v","title":"A 2.13 Å Structure of <i>E. coli</i> Dihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region","year":2006,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":51,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Prince Edward Island","funders":"","keywords":"Dihydrofolate reductase; Chemistry; Stereochemistry; Enzyme; Enzyme inhibitor; Antifolate; Crystal structure; Lead compound; Binding site; Biochemistry; Crystallography; Antimetabolite; In vitro","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":[0.0003279798,0.0002033615,0.0003309631,0.00003429639,0.00008388596,0.00002865074,0.0004092575,0.0001867427,0.00002432884],"category_scores_gemma":[0.0003189844,0.0001431418,0.0001715502,0.000239335,0.000203976,0.000007360672,0.0001546766,0.0004644401,9.768124e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005377453,"about_ca_system_score_gemma":0.0003606005,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007494967,"about_ca_topic_score_gemma":0.000008942145,"domain_scores_codex":[0.9982836,0.00004704601,0.0005554487,0.0002502687,0.0005521603,0.0003115019],"domain_scores_gemma":[0.998632,0.00004310518,0.0004240623,0.0002743365,0.0003516999,0.0002748506],"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":[0.0004386773,0.0000832814,0.0002335397,0.0001127931,0.00006906888,0.00004954492,0.00005553636,0.00006058435,0.9826227,0.00001521194,0.01619816,0.00006084685],"study_design_scores_gemma":[0.001273322,0.0002463222,0.00007537467,0.0004329216,0.000058327,0.0007113357,0.0002879596,0.000009363372,0.9928454,0.0001424222,0.003765799,0.0001514912],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945076,0.002618147,0.0005126105,0.001838931,0.0001029489,0.0001472501,0.00002741113,0.000003039559,0.0002420281],"genre_scores_gemma":[0.9969646,0.0001042017,0.0003962185,0.0002909097,0.001152681,8.419518e-7,0.00003445012,0.00002300018,0.001033112],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01243236,"threshold_uncertainty_score":0.5837153,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01080545941695949,"score_gpt":0.2557383081617634,"score_spread":0.2449328487448039,"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."}}