data_26069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Toward the real-time monitoring of HPV-16 E7 phosphorylation events ; _BMRB_accession_number 26069 _BMRB_flat_file_name bmr26069.str _Entry_type original _Submission_date 2016-09-14 _Accession_date 2016-09-14 _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 Nogueira Marcela O. . 2 Hosek Tomas . . 3 Calcada Eduardo O. . 4 Castiglia Francesca O. . 5 Massimi Paola . . 6 Banks Lawrence O. . 7 Felli Isabella C. . 8 Pierattelli Roberta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 56 "13C chemical shifts" 108 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-05 original BMRB . stop_ _Original_release_date 2016-09-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Monitoring HPV-16 E7 phosphorylation events. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28126639 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nogueira Marcela O. . 2 Hosek Tomas . . 3 Calcada Eduardo O. . 4 Castiglia Francesca . . 5 Massimi Paola . . 6 Banks Lawrence . . 7 Felli Isabella C. . 8 Pierattelli Roberta . . stop_ _Journal_abbreviation Virology _Journal_name_full Virology _Journal_volume 503 _Journal_issue . _Journal_ISSN 1096-0341 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 70 _Page_last 75 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HPV 16 E7 CR3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HPV 16 E7 CR3' $E7_CR3 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'CR3 domain of E7 protein from Human Papilomavirus 16' save_ ######################## # Monomeric polymers # ######################## save_E7_CR3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E7_CR3 _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; AEPDRAHYNIVTFCCKCDST LRLCVQSTHVDIRTLEDLLM GTLGIVCPICSQK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 45 ALA 2 46 GLU 3 47 PRO 4 48 ASP 5 49 ARG 6 50 ALA 7 51 HIS 8 52 TYR 9 53 ASN 10 54 ILE 11 55 VAL 12 56 THR 13 57 PHE 14 58 CYS 15 59 CYS 16 60 LYS 17 61 CYS 18 62 ASP 19 63 SER 20 64 THR 21 65 LEU 22 66 ARG 23 67 LEU 24 68 CYS 25 69 VAL 26 70 GLN 27 71 SER 28 72 THR 29 73 HIS 30 74 VAL 31 75 ASP 32 76 ILE 33 77 ARG 34 78 THR 35 79 LEU 36 80 GLU 37 81 ASP 38 82 LEU 39 83 LEU 40 84 MET 41 85 GLY 42 86 THR 43 87 LEU 44 88 GLY 45 89 ILE 46 90 VAL 47 91 CYS 48 92 PRO 49 93 ILE 50 94 CYS 51 95 SER 52 96 GLN 53 97 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E7_CR3 viruses 10566 Viruses . Human papillomavirus 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 $E7_CR3 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET21a 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 $E7_CR3 0.25 mM '[U-100% 13C; U-100% 15N]' HEPES 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version '2.0 and 3.1' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_ccpNMR _Saveframe_category software _Name ccpNMR _Version v2.3.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 50 . mM pH 8.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HPV 16 E7 CR3' _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 45 1 ALA C C 173.93 0.1 1 2 45 1 ALA CA C 52.30 0.1 1 3 45 1 ALA CB C 19.27 0.1 1 4 46 2 GLU H H 8.36 0.02 1 5 46 2 GLU CA C 54.54 0.1 1 6 46 2 GLU N N 121.88 0.1 1 7 47 3 PRO C C 176.40 0.1 1 8 47 3 PRO CA C 62.94 0.1 1 9 47 3 PRO CB C 31.79 0.1 1 10 48 4 ASP H H 8.44 0.02 1 11 48 4 ASP C C 175.9 0.1 1 12 48 4 ASP CA C 54.50 0.1 1 13 48 4 ASP CB C 40.98 0.1 1 14 48 4 ASP N N 120.64 0.1 1 15 49 5 ARG H H 8.10 0.02 1 16 49 5 ARG HA H 4.50 0.02 1 17 49 5 ARG C C 174.79 0.1 1 18 49 5 ARG CA C 55.09 0.1 1 19 49 5 ARG CB C 32.63 0.1 1 20 49 5 ARG CG C 27.66 0.1 1 21 49 5 ARG CD C 43.98 0.1 1 22 49 5 ARG N N 120.19 0.1 1 23 50 6 ALA H H 8.49 0.02 1 24 50 6 ALA HA H 4.50 0.02 1 25 50 6 ALA C C 174.70 0.1 1 26 50 6 ALA CA C 50.81 0.1 1 27 50 6 ALA CB C 21.35 0.1 1 28 50 6 ALA N N 125.49 0.1 1 29 51 7 HIS H H 7.91 0.02 1 30 51 7 HIS HA H 4.55 0.02 1 31 51 7 HIS HB2 H 2.84 0.02 1 32 51 7 HIS C C 175.28 0.1 1 33 51 7 HIS CA C 55.83 0.1 1 34 51 7 HIS CB C 32.51 0.1 1 35 51 7 HIS N N 116.55 0.1 1 36 52 8 TYR H H 9.28 0.02 1 37 52 8 TYR HA H 4.40 0.02 1 38 52 8 TYR HB2 H 2.92 0.02 1 39 52 8 TYR HB3 H 2.62 0.02 1 40 52 8 TYR CA C 57.33 0.1 1 41 52 8 TYR CB C 40.04 0.1 1 42 52 8 TYR N N 122.65 0.1 1 43 53 9 ASN C C 174.27 0.1 1 44 53 9 ASN CA C 52.80 0.1 1 45 54 10 ILE H H 9.09 0.02 1 46 54 10 ILE C C 174.77 0.1 1 47 54 10 ILE CA C 60.07 0.1 1 48 54 10 ILE N N 125.06 0.1 1 49 55 11 VAL H H 8.56 0.02 1 50 55 11 VAL C C 175.27 0.1 1 51 55 11 VAL CA C 61.82 0.1 1 52 55 11 VAL N N 127.65 0.1 1 53 56 12 THR H H 8.65 0.02 1 54 56 12 THR HA H 4.51 0.02 1 55 56 12 THR HB H 3.94 0.02 1 56 56 12 THR HG2 H 0.93 0.02 1 57 56 12 THR C C 170.91 0.1 1 58 56 12 THR CA C 58.37 0.1 1 59 56 12 THR CB C 69.47 0.1 1 60 56 12 THR CG2 C 18.19 0.1 1 61 56 12 THR N N 123.80 0.1 1 62 57 13 PHE H H 8.27 0.02 1 63 57 13 PHE C C 175.13 0.1 1 64 57 13 PHE CA C 55.29 0.1 1 65 57 13 PHE CB C 41.73 0.1 1 66 57 13 PHE N N 119.93 0.1 1 67 58 14 CYS H H 9.36 0.02 1 68 58 14 CYS C C 178.16 0.1 1 69 58 14 CYS CA C 59.05 0.1 1 70 58 14 CYS N N 125.22 0.1 1 71 59 15 CYS H H 8.85 0.02 1 72 59 15 CYS C C 174.05 0.1 1 73 59 15 CYS CA C 59.62 0.1 1 74 59 15 CYS CB C 27.53 0.1 1 75 59 15 CYS N N 127.19 0.1 1 76 60 16 LYS H H 9.57 0.02 1 77 60 16 LYS C C 177.29 0.1 1 78 60 16 LYS CA C 57.62 0.1 1 79 60 16 LYS CB C 33.69 0.1 1 80 60 16 LYS N N 125.28 0.1 1 81 61 17 CYS H H 8.46 0.02 1 82 61 17 CYS C C 176.07 0.1 1 83 61 17 CYS CA C 59.16 0.1 1 84 61 17 CYS N N 118.67 0.1 1 85 62 18 ASP H H 8.19 0.02 1 86 62 18 ASP C C 175.22 0.1 1 87 62 18 ASP CA C 56.92 0.1 1 88 62 18 ASP CB C 40.67 0.1 1 89 62 18 ASP N N 119.83 0.1 1 90 63 19 SER H H 8.65 0.02 1 91 63 19 SER CA C 60.18 0.1 1 92 63 19 SER N N 117.43 0.1 1 93 73 29 HIS C C 177.14 0.1 1 94 73 29 HIS CA C 59.41 0.1 1 95 73 29 HIS CB C 30.22 0.1 1 96 74 30 VAL H H 7.52 0.02 1 97 74 30 VAL C C 174.33 0.1 1 98 74 30 VAL CA C 65.31 0.1 1 99 74 30 VAL N N 118.32 0.1 1 100 75 31 ASP H H 7.31 0.02 1 101 75 31 ASP C C 177.98 0.1 1 102 75 31 ASP CA C 57.16 0.1 1 103 75 31 ASP N N 120.55 0.1 1 104 76 32 ILE H H 7.32 0.02 1 105 76 32 ILE C C 176.69 0.1 1 106 76 32 ILE CA C 60.74 0.1 1 107 76 32 ILE N N 118.53 0.1 1 108 77 33 ARG H H 7.16 0.02 1 109 77 33 ARG C C 178.53 0.1 1 110 77 33 ARG CA C 58.16 0.1 1 111 77 33 ARG CB C 29.12 0.1 1 112 77 33 ARG N N 122.67 0.1 1 113 78 34 THR H H 7.66 0.02 1 114 78 34 THR HA H 4.30 0.02 1 115 78 34 THR HB H 3.91 0.02 1 116 78 34 THR HG2 H 1.16 0.02 1 117 78 34 THR C C 176.32 0.1 1 118 78 34 THR CA C 66.22 0.1 1 119 78 34 THR CB C 67.98 0.1 1 120 78 34 THR CG2 C 22.10 0.1 1 121 78 34 THR N N 116.09 0.1 1 122 79 35 LEU H H 8.10 0.02 1 123 79 35 LEU C C 177.84 0.1 1 124 79 35 LEU CA C 58.28 0.1 1 125 79 35 LEU CB C 41.59 0.1 1 126 79 35 LEU N N 122.29 0.1 1 127 80 36 GLU H H 8.81 0.02 1 128 80 36 GLU C C 179.28 0.1 1 129 80 36 GLU CA C 60.45 0.1 1 130 80 36 GLU CB C 29.65 0.1 1 131 80 36 GLU N N 118.52 0.1 1 132 81 37 ASP H H 8.14 0.02 1 133 81 37 ASP C C 180.09 0.1 1 134 81 37 ASP CA C 57.33 0.1 1 135 81 37 ASP CB C 39.81 0.1 1 136 81 37 ASP N N 119.12 0.1 1 137 82 38 LEU H H 8.072 0.02 1 138 82 38 LEU CA C 58.096 0.1 1 139 82 38 LEU N N 121.24 0.1 1 140 84 40 MET C C 176.43 0.1 1 141 85 41 GLY H H 7.54 0.02 1 142 85 41 GLY HA2 H 3.96 0.02 1 143 85 41 GLY HA3 H 3.84 0.02 1 144 85 41 GLY C C 174.71 0.1 1 145 85 41 GLY CA C 45.32 0.1 1 146 85 41 GLY N N 110.03 0.1 1 147 86 42 THR H H 8.97 0.02 1 148 86 42 THR C C 173.84 0.1 1 149 86 42 THR CA C 61.73 0.1 1 150 86 42 THR CB C 68.89 0.1 1 151 86 42 THR N N 116.20 0.1 1 152 87 43 LEU H H 7.50 0.02 1 153 87 43 LEU C C 174.48 0.1 1 154 87 43 LEU CA C 55.79 0.1 1 155 87 43 LEU N N 124.52 0.1 1 156 88 44 GLY H H 8.99 0.02 1 157 88 44 GLY HA2 H 3.67 0.02 1 158 88 44 GLY HA3 H 3.67 0.02 1 159 88 44 GLY C C 171.80 0.1 1 160 88 44 GLY CA C 44.11 0.1 1 161 88 44 GLY N N 114.12 0.1 1 162 89 45 ILE H H 9.28 0.02 1 163 89 45 ILE C C 174.21 0.1 1 164 89 45 ILE CA C 59.82 0.1 1 165 89 45 ILE CB C 44.16 0.1 1 166 89 45 ILE N N 123.74 0.1 1 167 90 46 VAL H H 8.57 0.02 1 168 90 46 VAL C C 175.65 0.1 1 169 90 46 VAL CA C 60.88 0.1 1 170 90 46 VAL CB C 33.80 0.1 1 171 90 46 VAL N N 127.66 0.1 1 172 91 47 CYS H H 10.02 0.02 1 173 91 47 CYS CA C 58.09 0.1 1 174 91 47 CYS N N 131.78 0.1 1 175 92 48 PRO C C 178.92 0.1 1 176 92 48 PRO CA C 65.40 0.1 1 177 92 48 PRO CB C 32.21 0.1 1 178 93 49 ILE H H 7.85 0.02 1 179 93 49 ILE C C 179.30 0.1 1 180 93 49 ILE CA C 63.85 0.1 1 181 93 49 ILE CB C 37.30 0.1 1 182 93 49 ILE N N 119.22 0.1 1 183 94 50 CYS H H 8.45 0.02 1 184 94 50 CYS C C 178.05 0.1 1 185 94 50 CYS CA C 64.15 0.1 1 186 94 50 CYS CB C 29.36 0.1 1 187 94 50 CYS N N 124.64 0.1 1 188 95 51 SER H H 8.34 0.02 1 189 95 51 SER HA H 4.14 0.02 1 190 95 51 SER HB2 H 3.74 0.02 1 191 95 51 SER C C 174.49 0.1 1 192 95 51 SER CA C 60.40 0.1 1 193 95 51 SER CB C 63.40 0.1 1 194 95 51 SER N N 113.84 0.1 1 195 96 52 GLN H H 7.24 0.02 1 196 96 52 GLN CA C 55.71 0.1 1 197 96 52 GLN CB C 29.03 0.1 1 198 96 52 GLN N N 119.19 0.1 1 199 97 53 LYS H H 7.62 0.02 1 200 97 53 LYS CA C 54.37 0.1 1 201 97 53 LYS N N 122.56 0.1 1 stop_ save_