{"audit_author":[{"identifier_ORCID":"0000-0001-8197-7208","name":"Moore, J.T.","pdbx_ordinal":1},{"identifier_ORCID":"0000-0002-5952-6133","name":"Ivic, N.","pdbx_ordinal":2},{"identifier_ORCID":"0000-0002-4837-4277","name":"Lammens, A.","pdbx_ordinal":3},{"identifier_ORCID":"0000-0001-7577-6768","name":"Krapp, S.","pdbx_ordinal":4},{"name":"Maskos, K.","pdbx_ordinal":5}],"cell":{"Z_PDB":8,"angle_alpha":90.0,"angle_beta":90.0,"angle_gamma":90.0,"length_a":230.585,"length_b":94.048,"length_c":54.86},"citation":[{"country":"US","id":"primary","journal_abbrev":"J.Med.Chem.","journal_id_ASTM":"JMCMAR","journal_id_CSD":"0151","journal_id_ISSN":"0022-2623","journal_volume":"68","page_first":"22145","page_last":"22169","pdbx_database_id_DOI":"10.1021/acs.jmedchem.5c02153","pdbx_database_id_PubMed":41139398,"rcsb_authors":["Moore, J.T.","Kawai, H.","Blank, B.R.","Wu, K.","Yeh, C.H.","Zhu, L.","Pham, J.D.","Rew, Y.","Eksterowicz, J.","Salaniwal, S.","Sutimantanapi, D.","Warne, R.","Yuen, N.","Metzger, T.C.","Chan, B.","Huang, T.","Chen, X.","Chen, Y.","Duong, F.","Kong, W.","Chang, J.H.","Sun, J.D.","Zavorotinskaya, T.","Ye, Q.","Al-Sayah, M.A.","Jackson, E.","Junttila, M.R.","Fantin, V.R.","Ndubaku, C.O.","Sun, D.","Du, X.","Friedman, L.S."],"rcsb_is_primary":"Y","rcsb_journal_abbrev":"J Med Chem","title":"Discovery of ORIC-533, an Orally Bioavailable CD73 Inhibitor That Maintains Activity in High AMP Environments to Reverse Tumor Immunosuppression.","year":2025}],"database_2":[{"database_code":"9R0G","database_id":"PDB","pdbx_DOI":"10.2210/pdb9r0g/pdb","pdbx_database_accession":"pdb_00009r0g"},{"database_code":"D_1292147204","database_id":"WWPDB"}],"diffrn":[{"ambient_temp":100.0,"crystal_id":"1","id":"1","pdbx_serial_crystal_experiment":"N"}],"diffrn_detector":[{"detector":"PIXEL","diffrn_id":"1","pdbx_collection_date":"2019-05-15","type":"DECTRIS PILATUS 6M"}],"diffrn_radiation":[{"diffrn_id":"1","pdbx_diffrn_protocol":"SINGLE WAVELENGTH","pdbx_monochromatic_or_laue_m_l":"M","pdbx_scattering_type":"x-ray","wavelength_id":"1"}],"diffrn_source":[{"diffrn_id":"1","pdbx_synchrotron_beamline":"X10SA","pdbx_synchrotron_site":"SLS","pdbx_wavelength_list":"1.00006","source":"SYNCHROTRON","type":"SLS BEAMLINE X10SA"}],"entry":{"id":"9R0G"},"exptl":[{"crystals_number":1,"method":"X-RAY DIFFRACTION"}],"exptl_crystal":[{"density_Matthews":2.52,"density_percent_sol":51.18,"id":"1"}],"exptl_crystal_grow":[{"crystal_id":"1","method":"VAPOR DIFFUSION, SITTING DROP","pH":7.0,"pdbx_details":"SPG buffer 0.1M pH4.0, 15% Peg 1500","temp":277.0}],"pdbx_audit_revision_category":[{"category":"citation","data_content_type":"Structure model","ordinal":1,"revision_ordinal":2},{"category":"citation_author","data_content_type":"Structure model","ordinal":2,"revision_ordinal":2}],"pdbx_audit_revision_details":[{"data_content_type":"Structure model","ordinal":1,"provider":"repository","revision_ordinal":1,"type":"Initial release"}],"pdbx_audit_revision_group":[{"data_content_type":"Structure model","group":"Database references","ordinal":1,"revision_ordinal":2}],"pdbx_audit_revision_history":[{"data_content_type":"Structure model","major_revision":1,"minor_revision":0,"ordinal":1,"revision_date":"2025-11-12"},{"data_content_type":"Structure model","major_revision":1,"minor_revision":1,"ordinal":2,"revision_date":"2025-11-26"}],"pdbx_audit_revision_item":[{"data_content_type":"Structure model","item":"_citation.journal_volume","ordinal":1,"revision_ordinal":2},{"data_content_type":"Structure model","item":"_citation.page_first","ordinal":2,"revision_ordinal":2},{"data_content_type":"Structure model","item":"_citation.page_last","ordinal":3,"revision_ordinal":2},{"data_content_type":"Structure model","item":"_citation_author.identifier_ORCID","ordinal":4,"revision_ordinal":2}],"pdbx_audit_support":[{"country":"United States","funding_organization":"Other private","ordinal":1}],"pdbx_database_status":{"SG_entry":"N","deposit_site":"PDBE","pdb_format_compatible":"N","process_site":"PDBE","recvd_initial_deposition_date":"2025-04-24","status_code":"REL","status_code_sf":"REL"},"pdbx_initial_refinement_model":[{"details":"Proprietary model","id":1,"source_name":"Other","type":"experimental model"}],"pdbx_vrpt_summary":{"attempted_validation_steps":"molprobity,validation-pack,xtriage,eds,mogul,buster-report,validation_schema,percentiles,writexml,writecif,writepdf","ligands_for_buster_report":"Y","report_creation_date":"2026-03-08"},"pdbx_vrpt_summary_diffraction":[{"B_factor_type":"FULL","CCP4_version":"9.0.010 (Gargrove)","DCC_R":0.214,"DCC_Rfree":0.2531,"EDS_R":0.2145,"EDS_res_high":2.43,"EDS_res_low":115.29,"Fo_Fc_correlation":0.952,"I_over_sigma":"2.04(2.42A)","Padilla_Yeates_L2_mean":0.326,"Padilla_Yeates_L_mean":0.492,"Wilson_B_aniso":"[34.944,64.474,45.632,0.0,0.0,0.0]","Wilson_B_estimate":46.532,"acentric_outliers":5,"bulk_solvent_b":30.628,"bulk_solvent_k":0.295,"centric_outliers":3,"data_anisotropy":0.611,"data_completeness":95.98,"density_fitness_version":"1.0.12","exp_method":"x-ray","num_miller_indices":44168,"number_reflns_R_free":1104,"percent_RSRZ_outliers":1.43,"percent_free_reflections":2.4,"trans_NCS_details":"The analyses of the Patterson function reveals a significant off-origin peak that is 30.74 % of the origin peak, indicating pseudo-translational symmetry.  The chance of finding a peak of this or larger height by random in a structure without pseudo-translational symmetry is equal to 1.2433e-03. The detected translational NCS is most likely also responsible for the elevated intensity ratio.  See the relevant section of the logfile for more details."}],"pdbx_vrpt_summary_geometry":[{"angles_RMSZ":0.98,"bonds_RMSZ":0.79,"clashscore":0.49,"num_H_reduce":8193,"num_angles_RMSZ":11370,"num_bonds_RMSZ":8397,"percent_ramachandran_outliers":0.57,"percent_rotamer_outliers":0.66}],"rcsb_accession_info":{"deposit_date":"2025-04-24","has_released_experimental_data":"Y","initial_release_date":"2025-11-12","major_revision":1,"minor_revision":1,"revision_date":"2025-11-26","status_code":"REL"},"rcsb_entry_container_identifiers":{"assembly_ids":["1"],"entity_ids":["1","2","3","4","5","6","7"],"entry_id":"9R0G","model_ids":[1],"non_polymer_entity_ids":["2","3","4","5","6"],"polymer_entity_ids":["1"],"pubmed_id":41139398,"rcsb_id":"9R0G"},"rcsb_entry_info":{"assembly_count":1,"branched_entity_count":0,"cis_peptide_count":2,"deposited_atom_count":8552,"deposited_deuterated_water_count":0,"deposited_hydrogen_atom_count":0,"deposited_model_count":1,"deposited_modeled_polymer_monomer_count":1052,"deposited_nonpolymer_entity_instance_count":14,"deposited_polymer_entity_instance_count":2,"deposited_polymer_monomer_count":1066,"deposited_solvent_atom_count":199,"deposited_unmodeled_polymer_monomer_count":14,"diffrn_radiation_wavelength_maximum":1.0001,"diffrn_radiation_wavelength_minimum":1.0001,"disulfide_bond_count":8,"entity_count":7,"experimental_method":"X-ray","experimental_method_count":1,"inter_mol_covalent_bond_count":2,"inter_mol_metalic_bond_count":29,"molecular_weight":120.95,"na_polymer_entity_types":"Other","nonpolymer_bound_components":["A1JCG","CA","NAG","ZN"],"nonpolymer_entity_count":5,"nonpolymer_molecular_weight_maximum":0.58,"nonpolymer_molecular_weight_minimum":0.04,"polymer_composition":"homomeric protein","polymer_entity_count":1,"polymer_entity_count_DNA":0,"polymer_entity_count_RNA":0,"polymer_entity_count_nucleic_acid":0,"polymer_entity_count_nucleic_acid_hybrid":0,"polymer_entity_count_protein":1,"polymer_entity_taxonomy_count":1,"polymer_molecular_weight_maximum":59.32,"polymer_molecular_weight_minimum":59.32,"polymer_monomer_count_maximum":533,"polymer_monomer_count_minimum":533,"resolution_combined":[2.43],"selected_polymer_entity_types":"Protein (only)","software_programs_combined":["PDB_EXTRACT","REFMAC","XDS","XSCALE"],"solvent_entity_count":1,"structure_determination_methodology":"experimental","structure_determination_methodology_priority":10,"diffrn_resolution_high":{"provenance_source":"Depositor assigned","value":2.43}},"rcsb_primary_citation":{"country":"US","id":"primary","journal_abbrev":"J.Med.Chem.","journal_id_ASTM":"JMCMAR","journal_id_CSD":"0151","journal_id_ISSN":"0022-2623","journal_volume":"68","page_first":"22145","page_last":"22169","pdbx_database_id_DOI":"10.1021/acs.jmedchem.5c02153","pdbx_database_id_PubMed":41139398,"rcsb_ORCID_identifiers":["?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?","?"],"rcsb_authors":["Moore, J.T.","Kawai, H.","Blank, B.R.","Wu, K.","Yeh, C.H.","Zhu, L.","Pham, J.D.","Rew, Y.","Eksterowicz, J.","Salaniwal, S.","Sutimantanapi, D.","Warne, R.","Yuen, N.","Metzger, T.C.","Chan, B.","Huang, T.","Chen, X.","Chen, Y.","Duong, F.","Kong, W.","Chang, J.H.","Sun, J.D.","Zavorotinskaya, T.","Ye, Q.","Al-Sayah, M.A.","Jackson, E.","Junttila, M.R.","Fantin, V.R.","Ndubaku, C.O.","Sun, D.","Du, X.","Friedman, L.S."],"rcsb_journal_abbrev":"J Med Chem","title":"Discovery of ORIC-533, an Orally Bioavailable CD73 Inhibitor That Maintains Activity in High AMP Environments to Reverse Tumor Immunosuppression.","year":2025},"refine":[{"B_iso_mean":57.061,"aniso_B_1_1":-4.96,"aniso_B_1_2":-0.0,"aniso_B_1_3":0.0,"aniso_B_2_2":5.78,"aniso_B_2_3":-0.0,"aniso_B_3_3":-0.82,"correlation_coeff_Fo_to_Fc":0.952,"correlation_coeff_Fo_to_Fc_free":0.931,"details":"HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS","ls_R_factor_R_free":0.25078,"ls_R_factor_R_work":0.21063,"ls_R_factor_obs":0.21164,"ls_d_res_high":2.43,"ls_d_res_low":115.29,"ls_number_reflns_R_free":1104,"ls_number_reflns_obs":43064,"ls_percent_reflns_R_free":2.5,"ls_percent_reflns_obs":95.98,"overall_SU_B":23.479,"overall_SU_ML":0.251,"pdbx_R_Free_selection_details":"RANDOM","pdbx_diffrn_id":["1"],"pdbx_ls_cross_valid_method":"THROUGHOUT","pdbx_method_to_determine_struct":"MOLECULAR REPLACEMENT","pdbx_overall_ESU_R":0.5,"pdbx_overall_ESU_R_Free":0.276,"pdbx_refine_id":"X-RAY DIFFRACTION","pdbx_solvent_ion_probe_radii":0.8,"pdbx_solvent_shrinkage_radii":0.8,"pdbx_solvent_vdw_probe_radii":1.2,"pdbx_stereochemistry_target_values":"MAXIMUM LIKELIHOOD","solvent_model_details":"MASK"}],"refine_hist":[{"cycle_id":"LAST","d_res_high":2.43,"d_res_low":115.29,"number_atoms_solvent":199,"number_atoms_total":8543,"pdbx_number_atoms_ligand":130,"pdbx_number_atoms_nucleic_acid":0,"pdbx_number_atoms_protein":8214,"pdbx_refine_id":"X-RAY DIFFRACTION"}],"refine_ls_restr":[{"dev_ideal":0.011,"dev_ideal_target":0.019,"number":8458,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_bond_refined_d"},{"dev_ideal":0.003,"dev_ideal_target":0.02,"number":7913,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_bond_other_d"},{"dev_ideal":1.576,"dev_ideal_target":1.977,"number":11475,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_angle_refined_deg"},{"dev_ideal":1.277,"dev_ideal_target":3.0,"number":18206,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_angle_other_deg"},{"dev_ideal":7.097,"dev_ideal_target":5.0,"number":1052,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_dihedral_angle_1_deg"},{"dev_ideal":36.523,"dev_ideal_target":24.703,"number":370,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_dihedral_angle_2_deg"},{"dev_ideal":13.133,"dev_ideal_target":15.085,"number":1408,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_dihedral_angle_3_deg"},{"dev_ideal":15.46,"dev_ideal_target":15.0,"number":39,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_dihedral_angle_4_deg"},{"dev_ideal":0.085,"dev_ideal_target":0.2,"number":1284,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_chiral_restr"},{"dev_ideal":0.005,"dev_ideal_target":0.021,"number":9549,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_gen_planes_refined"},{"dev_ideal":0.002,"dev_ideal_target":0.02,"number":1860,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_gen_planes_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_nbd_refined"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_nbd_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_nbtor_refined"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_nbtor_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_xyhbond_nbd_refined"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_xyhbond_nbd_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_metal_ion_refined"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_metal_ion_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_symmetry_vdw_refined"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_symmetry_vdw_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_symmetry_hbond_refined"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_symmetry_hbond_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_symmetry_metal_ion_refined"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_symmetry_metal_ion_other"},{"dev_ideal":2.584,"dev_ideal_target":3.83,"number":4215,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_mcbond_it"},{"dev_ideal":2.581,"dev_ideal_target":3.829,"number":4214,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_mcbond_other"},{"dev_ideal":3.912,"dev_ideal_target":6.462,"number":5262,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_mcangle_it"},{"dev_ideal":3.912,"dev_ideal_target":6.463,"number":5263,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_mcangle_other"},{"dev_ideal":3.394,"dev_ideal_target":4.264,"number":4243,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_scbond_it"},{"dev_ideal":3.279,"dev_ideal_target":4.238,"number":4227,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_scbond_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_scangle_it"},{"dev_ideal":4.831,"dev_ideal_target":6.994,"number":6190,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_scangle_other"},{"dev_ideal":7.101,"dev_ideal_target":35.203,"number":8845,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_long_range_B_refined"},{"dev_ideal":7.082,"dev_ideal_target":35.138,"number":8832,"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_long_range_B_other"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_rigid_bond_restr"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_sphericity_free"},{"pdbx_refine_id":"X-RAY DIFFRACTION","type":"r_sphericity_bonded"}],"reflns":[{"d_resolution_high":2.43,"d_resolution_low":115.29,"number_obs":44168,"observed_criterion_sigma_I":0.0,"pdbx_CC_half":0.998,"pdbx_Rrim_I_all":0.078,"pdbx_diffrn_id":["1"],"pdbx_netI_over_sigmaI":11.58,"pdbx_ordinal":1,"pdbx_redundancy":2.8,"percent_possible_obs":96.0}],"reflns_shell":[{"Rmerge_I_obs":0.448,"d_res_high":2.43,"d_res_low":2.68,"number_unique_obs":11338,"pdbx_diffrn_id":["1"],"pdbx_ordinal":1,"pdbx_redundancy":2.9,"percent_possible_all":98.4}],"software":[{"classification":"data reduction","name":"XDS","pdbx_ordinal":1},{"classification":"data scaling","name":"XSCALE","pdbx_ordinal":2},{"classification":"refinement","name":"REFMAC","pdbx_ordinal":3,"version":"5.8.0155"},{"classification":"phasing","name":"REFMAC","pdbx_ordinal":4},{"classification":"data extraction","name":"PDB_EXTRACT","pdbx_ordinal":5}],"struct":{"pdbx_CASP_flag":"N","title":"Human CD73 (ecto 5'-nucleotidase) in complex with compound 21"},"struct_keywords":{"pdbx_keywords":"HYDROLASE","text":"5'-NUCLEOTIDASE, HYDROLASE, PHOSPHATASE, INHIBITOR"},"symmetry":{"Int_Tables_number":18,"space_group_name_H_M":"P 21 21 2"},"rcsb_id":"9R0G"}