{"id":"W4400686815","doi":"10.1021/acsptsci.4c00330","title":"Exploring an Intracellular Allosteric Site of CC-Chemokine Receptor 4 from 3D Models, Probe Simulations, and Mutagenesis","year":2024,"lang":"en","type":"article","venue":"ACS Pharmacology & Translational Science","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"HORIZON EUROPE Marie Sklodowska-Curie Actions; University of Glasgow; Biotechnology and Biological Sciences Research Council; European Commission; Queen's University; Queen's University Belfast","keywords":"Allosteric regulation; In silico; Homology modeling; Molecular dynamics; Computational biology; Chemistry; Mutagenesis; CC chemokine receptors; G protein-coupled receptor; Chemokine receptor; Binding site; Biophysics; Biology; Receptor; Biochemistry; Chemokine; Mutant; Gene; Computational chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003102881,0.0001295484,0.0001198457,0.00009606135,0.0001403166,0.00003823763,0.0001678157,0.00007043195,0.000143242],"category_scores_gemma":[0.000007355316,0.0001261321,0.00003450111,0.0002621571,0.0002181367,0.000104078,0.00004851027,0.00008142765,0.000002762256],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001120222,"about_ca_system_score_gemma":0.0001334788,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002676431,"about_ca_topic_score_gemma":0.0000057488,"domain_scores_codex":[0.998812,0.00004741909,0.0002289165,0.0004903889,0.0002216861,0.000199588],"domain_scores_gemma":[0.9996136,0.00003976531,0.00004326475,0.0001082941,0.0000962279,0.00009884126],"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":[0.00003942212,0.00008082737,0.0001061151,0.00001526973,0.00003184611,0.000001683088,0.0003940374,0.005612181,0.9864277,0.0002882162,0.000007676414,0.006995021],"study_design_scores_gemma":[0.0005383468,0.00009737425,0.0001522437,0.0000137989,0.00004586812,0.000003203527,0.00002571719,0.07111143,0.9258072,0.0005689146,0.001491102,0.0001447528],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9635536,0.001974104,0.03357733,0.0002349076,0.0003408368,0.0001667057,0.0001054517,0.00001985632,0.00002717405],"genre_scores_gemma":[0.9863139,0.000387568,0.01271989,0.00008717582,0.0002503126,0.00002154786,0.0001848521,0.00001495193,0.00001977297],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06549925,"threshold_uncertainty_score":0.5143517,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0557253892349794,"score_gpt":0.2920995912128945,"score_spread":0.2363742019779151,"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."}}