data_25273 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of phosphorylated cytosolic part of Trop2 ; _BMRB_accession_number 25273 _BMRB_flat_file_name bmr25273.str _Entry_type original _Submission_date 2014-10-08 _Accession_date 2014-10-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ilc Gregor . . 2 Plavec Janez . . 3 Vidmar Tilen . . 4 Pavsic Miha . . 5 Lenarcic Brigita . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-04 original BMRB . stop_ _Original_release_date 2015-05-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Structural View of the Trop2-Mediated Signaling Mechanism Revealed by NMR and Molecular Dynamics ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ilc Gregor . . 2 Plavec Janez . . 3 Vidmar Tilen . . 4 Pavsic Miha . . 5 Lenarcic Brigita . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'phosphorylated cytosolic part of Trop2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3176.658 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; TNRRKXGKYKKVEIKELGEL RKEPSL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 298 THR 2 299 ASN 3 300 ARG 4 301 ARG 5 302 LYS 6 303 SEP 7 304 GLY 8 305 LYS 9 306 TYR 10 307 LYS 11 308 LYS 12 309 VAL 13 310 GLU 14 311 ILE 15 312 LYS 16 313 GLU 17 314 LEU 18 315 GLY 19 316 GLU 20 317 LEU 21 318 ARG 22 319 LYS 23 320 GLU 24 321 PRO 25 322 SER 26 323 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MAE "Transmembrane-cytosolic Part Of Trop2 Explored By Nmr And Molecular Dynamics" 100.00 26 100.00 100.00 2.71e-06 PDB 2MVK "Solution Structure Of Phosphorylated Cytosolic Part Of Trop2" 100.00 26 100.00 100.00 2.71e-06 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 7.4 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_Chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl carbon' ppm 0 external direct . . . 1 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 'ammonium hydroxide' N 15 nitrogen ppm 0 external direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $Chem_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 299 2 ASN H H 8.365 0.003 . 2 299 2 ASN HA H 4.732 0.002 . 3 299 2 ASN HB2 H 2.872 0.007 . 4 299 2 ASN HD21 H 7.461 0.002 . 5 299 2 ASN HD22 H 6.669 0.003 . 6 300 3 ARG H H 8.103 0.003 . 7 300 3 ARG HA H 4.337 0.005 . 8 300 3 ARG HB2 H 1.943 0.003 . 9 300 3 ARG HB3 H 1.822 0.001 . 10 300 3 ARG HG2 H 1.682 0.002 . 11 300 3 ARG HG3 H 1.682 0.002 . 12 300 3 ARG HD2 H 3.212 0.002 . 13 300 3 ARG HD3 H 3.212 0.002 . 14 301 4 ARG H H 7.843 0.002 . 15 301 4 ARG HA H 4.264 0.007 . 16 301 4 ARG HB2 H 1.995 0.002 . 17 301 4 ARG HB3 H 1.890 0.002 . 18 301 4 ARG HG2 H 1.797 0.002 . 19 301 4 ARG HG3 H 1.715 0.006 . 20 301 4 ARG HD2 H 3.197 0.000 . 21 301 4 ARG HD3 H 3.197 0.000 . 22 302 5 LYS H H 7.919 0.003 . 23 302 5 LYS HA H 4.086 0.004 . 24 302 5 LYS HB2 H 2.042 0.002 . 25 302 5 LYS HD2 H 1.476 0.003 . 26 302 5 LYS HD3 H 1.476 0.003 . 27 302 5 LYS HE2 H 2.998 0.047 . 28 302 5 LYS HE3 H 2.998 0.047 . 29 303 6 SEP H H 8.456 0.002 . 30 303 6 SEP HA H 4.519 0.003 . 31 303 6 SEP HB2 H 4.299 0.003 . 32 303 6 SEP HB3 H 4.217 0.002 . 33 305 8 LYS H H 7.969 0.001 . 34 305 8 LYS HA H 4.090 0.002 . 35 305 8 LYS HB2 H 1.841 0.002 . 36 305 8 LYS HB3 H 1.770 0.009 . 37 305 8 LYS HG2 H 1.284 0.006 . 38 305 8 LYS HG3 H 1.284 0.006 . 39 305 8 LYS HE2 H 2.931 0.003 . 40 305 8 LYS HE3 H 2.931 0.003 . 41 306 9 TYR H H 7.752 0.002 . 42 306 9 TYR HA H 4.384 0.002 . 43 306 9 TYR HB2 H 3.159 0.005 . 44 306 9 TYR HB3 H 3.056 0.002 . 45 306 9 TYR HD1 H 7.125 0.001 . 46 306 9 TYR HE2 H 6.846 0.002 . 47 307 10 LYS H H 7.791 0.002 . 48 307 10 LYS HA H 4.103 0.004 . 49 307 10 LYS HB2 H 1.905 0.002 . 50 307 10 LYS HB3 H 1.762 0.009 . 51 307 10 LYS HG2 H 1.486 0.002 . 52 307 10 LYS HG3 H 1.486 0.002 . 53 307 10 LYS HD2 H 1.569 0.008 . 54 307 10 LYS HD3 H 1.569 0.008 . 55 308 11 LYS H H 7.766 0.003 . 56 308 11 LYS HA H 4.010 0.002 . 57 308 11 LYS HB2 H 1.959 0.003 . 58 308 11 LYS HD2 H 1.616 0.006 . 59 308 11 LYS HD3 H 1.438 0.001 . 60 309 12 VAL H H 7.592 0.003 . 61 309 12 VAL HA H 3.670 0.002 . 62 309 12 VAL HB H 2.216 0.002 . 63 309 12 VAL HG1 H 1.071 0.002 . 64 309 12 VAL HG2 H 0.963 0.004 . 65 310 13 GLU H H 7.870 0.002 . 66 310 13 GLU HA H 4.263 0.007 . 67 310 13 GLU HB2 H 2.277 0.004 . 68 310 13 GLU HB3 H 2.229 0.005 . 69 310 13 GLU HG2 H 2.620 0.002 . 70 310 13 GLU HG3 H 2.540 0.004 . 71 311 14 ILE H H 8.169 0.002 . 72 311 14 ILE HA H 3.776 0.006 . 73 311 14 ILE HG2 H 0.949 0.001 . 74 311 14 ILE HD1 H 0.853 0.004 . 75 312 15 LYS H H 8.199 0.002 . 76 312 15 LYS HA H 4.307 0.002 . 77 312 15 LYS HB3 H 1.861 0.003 . 78 312 15 LYS HG2 H 1.519 0.001 . 79 312 15 LYS HG3 H 1.454 0.004 . 80 312 15 LYS HD2 H 1.732 0.001 . 81 312 15 LYS HD3 H 1.732 0.001 . 82 312 15 LYS HE2 H 3.006 0.029 . 83 312 15 LYS HE3 H 3.006 0.029 . 84 313 16 GLU H H 7.956 0.001 . 85 313 16 GLU HA H 4.026 0.002 . 86 313 16 GLU HB2 H 2.260 0.003 . 87 313 16 GLU HB3 H 2.147 0.003 . 88 313 16 GLU HG2 H 2.514 0.004 . 89 313 16 GLU HG3 H 2.342 0.003 . 90 314 17 LEU HA H 4.422 0.001 . 91 315 18 GLY H H 8.388 0.002 . 92 315 18 GLY HA3 H 3.963 0.003 . 93 316 19 GLU H H 8.451 0.003 . 94 316 19 GLU HA H 4.081 0.002 . 95 316 19 GLU HB2 H 2.306 0.001 . 96 316 19 GLU HB3 H 2.136 0.006 . 97 316 19 GLU HG2 H 2.642 0.002 . 98 316 19 GLU HG3 H 2.444 0.002 . 99 317 20 LEU H H 8.043 0.002 . 100 317 20 LEU HA H 4.204 0.000 . 101 317 20 LEU HD1 H 0.944 0.004 . 102 318 21 ARG H H 8.121 0.002 . 103 318 21 ARG HB2 H 1.979 0.001 . 104 318 21 ARG HB3 H 1.856 0.000 . 105 318 21 ARG HG2 H 1.643 0.000 . 106 318 21 ARG HG3 H 1.716 0.000 . 107 319 22 LYS H H 7.705 0.002 . 108 319 22 LYS HA H 4.292 0.012 . 109 319 22 LYS HG2 H 1.503 0.022 . 110 319 22 LYS HG3 H 1.462 0.004 . 111 319 22 LYS HD2 H 1.708 0.018 . 112 320 23 GLU H H 7.885 0.005 . 113 320 23 GLU HA H 4.701 0.003 . 114 320 23 GLU HB2 H 2.177 0.002 . 115 320 23 GLU HB3 H 2.009 0.004 . 116 320 23 GLU HG2 H 2.557 0.002 . 117 320 23 GLU HG3 H 2.524 0.004 . 118 321 24 PRO HA H 4.457 0.001 . 119 321 24 PRO HB2 H 2.282 0.003 . 120 321 24 PRO HB3 H 1.970 0.002 . 121 321 24 PRO HD2 H 3.808 0.003 . 122 321 24 PRO HD3 H 3.718 0.002 . 123 322 25 SER H H 7.917 0.002 . 124 322 25 SER HA H 4.505 0.002 . 125 322 25 SER HB2 H 3.899 0.012 . 126 323 26 LEU H H 7.727 0.003 . 127 323 26 LEU HA H 4.422 0.001 . 128 323 26 LEU HB2 H 1.635 0.000 . 129 323 26 LEU HB3 H 1.899 0.000 . 130 323 26 LEU HG H 1.655 0.000 . 131 323 26 LEU HD1 H 0.930 0.000 . stop_ save_