data_25586 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of the wt NS4A N-terminal domain of DENV in aqueous solution ; _BMRB_accession_number 25586 _BMRB_flat_file_name bmr25586.str _Entry_type original _Submission_date 2015-04-28 _Accession_date 2015-04-28 _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 Hung Yu-Fu . . 2 Schwarten Melanie . . 3 Hoffmann Silke . . 4 Willbold Dieter . . 5 Sklan Ella H. . 6 Koenig Bernd W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 41 "13C chemical shifts" 92 "15N chemical shifts" 41 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25676 'mutant NS4A N-terminal domain' stop_ _Original_release_date 2015-07-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Amino Terminal Region of Dengue Virus NS4A Cytosolic Domain Binds to Highly Curved Liposomes. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26197333 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hung Yu-Fu . . 2 Schwarten Melanie . . 3 Hoffmann Silke . . 4 Sklan Ella H. . 5 Willbold Dieter . . 6 Koenig Bernd W. . stop_ _Journal_abbreviation Viruses _Journal_name_full Viruses _Journal_volume 7 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4119 _Page_last 4130 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'wt NS4A N-terminal domain of DENV' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'wt NS4A N-terminal domain of DENV' $Molecule_1 stop_ _System_molecular_weight 5226.9633 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Molecule_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Molecule_1 _Molecular_mass 5226.9633 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 48 _Mol_residue_sequence ; SLTLNLITEMGRLPTFMTQK ARDALDNLAVLHTAEAGGRA YNHALSEL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LEU 3 THR 4 LEU 5 ASN 6 LEU 7 ILE 8 THR 9 GLU 10 MET 11 GLY 12 ARG 13 LEU 14 PRO 15 THR 16 PHE 17 MET 18 THR 19 GLN 20 LYS 21 ALA 22 ARG 23 ASP 24 ALA 25 LEU 26 ASP 27 ASN 28 LEU 29 ALA 30 VAL 31 LEU 32 HIS 33 THR 34 ALA 35 GLU 36 ALA 37 GLY 38 GLY 39 ARG 40 ALA 41 TYR 42 ASN 43 HIS 44 ALA 45 LEU 46 SER 47 GLU 48 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 BMRB 25179 wtNS4A 100.00 48 100.00 100.00 8.44e-25 DBJ BAD42415 "polyprotein [Dengue virus 2]" 100.00 3391 97.92 100.00 1.39e-21 DBJ BAD42416 "polyprotein [Dengue virus 2]" 100.00 3391 97.92 100.00 1.39e-21 DBJ BAD42417 "polyprotein [Dengue virus 2]" 100.00 3391 97.92 100.00 1.39e-21 DBJ BAH86603 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.00e-22 DBJ BAH86604 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.08e-22 EMBL CAD31751 "DEN2 polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.59e-22 EMBL CAI92123 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.08e-22 EMBL CAR65133 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.47e-22 EMBL CAR65134 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.59e-22 EMBL CAR65135 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.00e-22 GB AAA42941 "viral polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.40e-22 GB AAA42942 "polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 3.17e-22 GB AAA42962 "polyprotein [Dengue virus 2]" 100.00 3388 97.92 100.00 1.03e-21 GB AAA73185 "nonstructural protein 5 [Dengue virus 2]" 100.00 3391 100.00 100.00 2.47e-22 GB AAA73186 "nonstructural protein 5 [Dengue virus 2]" 100.00 3391 97.92 100.00 1.07e-21 REF NP_056776 "flavivirus polyprotein [Dengue virus 2]" 100.00 3391 100.00 100.00 2.47e-22 REF NP_739588 "Nonstructural protein NS4A [Dengue virus 2]" 100.00 127 100.00 100.00 1.58e-24 SP P07564 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 100.00 100.00 3.17e-22 SP P12823 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3388 97.92 100.00 1.03e-21 SP P14337 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 97.92 97.92 1.01e-21 SP P14340 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 100.00 100.00 2.40e-22 SP P29990 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 100.00 100.00 2.47e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Molecule_1 'DENV Type 2' 56636 Archaea . Aeropyrum pernix 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 $Molecule_1 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pGEX-4T-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NMR_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Molecule_1 200 uM '[U-13C; U-15N]' 'Sodium Phosphate' 50 mM 'natural abundance' 'Sodium Azide' 0.03 % 'natural abundance' 'Sodium Chloride' 150 mM 'natural abundance' stop_ save_ save_NMR_sample_ref _Saveframe_category sample _Sample_type solution _Details +DSS loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Molecule_1 200 uM '[U-13C; U-15N]' 'Sodium Phosphate' 50 mM 'natural abundance' DSS 10 mM 'natural abundance' 'Sodium Azide' 0.03 % 'natural abundance' 'Sodium Chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ save_Bruker_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Bruker Avance III HD' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NMR_sample save_ save_2D_1H-15N_HSQC/HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $NMR_sample save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NMR_sample save_ save_HNcaCO_(H[N[ca[CO]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNcaCO (H[N[ca[CO]]])' _Sample_label $NMR_sample save_ save_2D_1H-13C_HSQC/HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $NMR_sample_ref save_ save_2D_1H-15N_HSQC/HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $NMR_sample_ref save_ ####################### # Sample conditions # ####################### save_Set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.8 . pH pressure 1.000 . atm temperature 303.0 . K stop_ save_ save_Set_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.8 . pH pressure 1.000 . atm temperature 303.0 . 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 carbons' ppm 0.0 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ save_chemical_shift_reference_2 _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 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCA' '2D 1H-15N HSQC/HMQC' '3D HNCO' 'HNcaCO (H[N[ca[CO]]])' '2D 1H-13C HSQC/HMQC' stop_ loop_ _Sample_label $NMR_sample $NMR_sample_ref stop_ _Sample_conditions_label $Set_2 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name 'wt NS4A N-terminal domain of DENV' _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 2 2 LEU C C 177.430 0.002 1 2 2 2 LEU CA C 55.478 0.01 1 3 3 3 THR H H 8.180 0.002 1 4 3 3 THR C C 174.388 0.004 1 5 3 3 THR CA C 61.918 0.004 1 6 3 3 THR N N 115.657 0.05 1 7 4 4 LEU H H 8.222 0.002 1 8 4 4 LEU C C 176.875 0.012 1 9 4 4 LEU CA C 55.389 0.01 1 10 4 4 LEU N N 124.638 0.016 1 11 5 5 ASN H H 8.421 0.002 1 12 5 5 ASN C C 174.920 0.005 1 13 5 5 ASN CA C 53.387 0.003 1 14 5 5 ASN N N 119.473 0.01 1 15 6 6 LEU H H 8.111 0.002 1 16 6 6 LEU C C 177.421 0.013 1 17 6 6 LEU CA C 55.527 0.01 1 18 6 6 LEU N N 122.259 0.02 1 19 7 7 ILE H H 8.111 0.002 1 20 7 7 ILE C C 176.788 0.006 1 21 7 7 ILE CA C 61.685 0.001 1 22 7 7 ILE N N 121.285 0.057 1 23 8 8 THR H H 8.073 0.002 1 24 8 8 THR C C 174.859 0.004 1 25 8 8 THR CA C 62.289 0.002 1 26 8 8 THR N N 117.127 0.027 1 27 9 9 GLU H H 8.305 0.002 1 28 9 9 GLU C C 176.738 0.001 1 29 9 9 GLU CA C 56.883 0.011 1 30 9 9 GLU N N 122.776 0.021 1 31 10 10 MET H H 8.315 0.002 1 32 10 10 MET C C 176.962 0.015 1 33 10 10 MET CA C 56.130 0.001 1 34 10 10 MET N N 120.589 0.047 1 35 11 11 GLY H H 8.343 0.003 1 36 11 11 GLY C C 173.933 0.004 1 37 11 11 GLY CA C 45.453 0.001 1 38 11 11 GLY N N 109.157 0.04 1 39 12 12 ARG H H 7.934 0.002 1 40 12 12 ARG C C 176.050 0.006 1 41 12 12 ARG CA C 55.713 0.002 1 42 12 12 ARG N N 119.778 0.024 1 43 13 13 LEU H H 8.196 0.002 1 44 13 13 LEU C C 175.424 0.02 1 45 13 13 LEU CA C 53.166 0.01 1 46 13 13 LEU N N 124.275 0.026 1 47 14 14 PRO C C 177.101 0.002 1 48 14 14 PRO CA C 63.224 0.01 1 49 15 15 THR H H 8.065 0.002 1 50 15 15 THR C C 174.705 0.007 1 51 15 15 THR CA C 62.486 0.001 1 52 15 15 THR N N 113.510 0.034 1 53 16 16 PHE H H 8.030 0.003 1 54 16 16 PHE C C 175.648 0.02 1 55 16 16 PHE CA C 57.918 0.01 1 56 16 16 PHE N N 120.946 0.031 1 57 17 17 MET C C 176.222 0.002 1 58 17 17 MET CA C 55.618 0.01 1 59 18 18 THR H H 7.992 0.002 1 60 18 18 THR C C 174.678 0.006 1 61 18 18 THR CA C 62.038 0.007 1 62 18 18 THR N N 114.443 0.029 1 63 19 19 GLN H H 8.387 0.004 1 64 19 19 GLN C C 176.174 0.007 1 65 19 19 GLN CA C 56.544 0.001 1 66 19 19 GLN N N 122.428 0.017 1 67 20 20 LYS H H 8.250 0.003 1 68 20 20 LYS C C 176.904 0.005 1 69 20 20 LYS CA C 56.887 0.004 1 70 20 20 LYS N N 121.571 0.066 1 71 21 21 ALA H H 8.172 0.005 1 72 21 21 ALA C C 178.366 0.008 1 73 21 21 ALA CA C 53.014 0.007 1 74 21 21 ALA N N 124.667 0.042 1 75 22 22 ARG H H 8.274 0.002 1 76 22 22 ARG C C 176.800 0.015 1 77 22 22 ARG CA C 57.065 0.008 1 78 22 22 ARG N N 120.092 0.024 1 79 23 23 ASP H H 8.337 0.003 1 80 23 23 ASP C C 176.492 0.013 1 81 23 23 ASP CA C 54.895 0.001 1 82 23 23 ASP N N 120.529 0.021 1 83 24 24 ALA H H 7.975 0.003 1 84 24 24 ALA C C 178.240 0.01 1 85 24 24 ALA CA C 53.071 0.003 1 86 24 24 ALA N N 123.083 0.025 1 87 25 25 LEU H H 8.051 0.002 1 88 25 25 LEU C C 177.683 0.007 1 89 25 25 LEU CA C 55.648 0.01 1 90 25 25 LEU N N 120.001 0.022 1 91 26 26 ASP H H 8.136 0.001 1 92 26 26 ASP C C 176.427 0.002 1 93 26 26 ASP CA C 54.745 0.002 1 94 26 26 ASP N N 120.025 0.012 1 95 27 27 ASN H H 8.187 0.002 1 96 27 27 ASN C C 175.556 0.011 1 97 27 27 ASN CA C 53.732 0.004 1 98 27 27 ASN N N 118.380 0.026 1 99 28 28 LEU H H 8.078 0.003 1 100 28 28 LEU C C 177.439 0.002 1 101 28 28 LEU CA C 55.733 0.002 1 102 28 28 LEU N N 121.383 0.016 1 103 29 29 ALA H H 8.043 0.001 1 104 29 29 ALA C C 178.041 0.007 1 105 29 29 ALA CA C 53.001 0.002 1 106 29 29 ALA N N 123.472 0.022 1 107 30 30 VAL H H 7.797 0.002 1 108 30 30 VAL C C 176.196 0.001 1 109 30 30 VAL CA C 62.574 0.002 1 110 30 30 VAL N N 117.896 0.012 1 111 31 31 LEU H H 8.045 0.002 1 112 31 31 LEU C C 177.223 0.02 1 113 31 31 LEU CA C 55.284 0.01 1 114 31 31 LEU N N 124.396 0.03 1 115 32 32 HIS C C 175.520 0.02 1 116 32 32 HIS CA C 56.163 0.01 1 117 33 33 THR H H 7.985 0.005 1 118 33 33 THR C C 174.421 0.02 1 119 33 33 THR CA C 61.954 0.015 1 120 33 33 THR N N 114.969 0.016 1 121 34 34 ALA H H 8.346 0.002 1 122 34 34 ALA C C 177.998 0.009 1 123 34 34 ALA CA C 52.863 0.005 1 124 34 34 ALA N N 125.948 0.008 1 125 35 35 GLU H H 8.323 0.001 1 126 35 35 GLU C C 176.619 0.002 1 127 35 35 GLU CA C 56.776 0.001 1 128 35 35 GLU N N 119.777 0.008 1 129 36 36 ALA H H 8.261 0.002 1 130 36 36 ALA C C 178.363 0.009 1 131 36 36 ALA CA C 52.837 0.004 1 132 36 36 ALA N N 124.735 0.014 1 133 37 37 GLY H H 8.318 0.002 1 134 37 37 GLY C C 174.906 0.005 1 135 37 37 GLY CA C 45.452 0.01 1 136 37 37 GLY N N 107.874 0.026 1 137 38 38 GLY H H 8.213 0.002 1 138 38 38 GLY C C 174.223 0.011 1 139 38 38 GLY CA C 45.459 0.01 1 140 38 38 GLY N N 108.460 0.028 1 141 39 39 ARG H H 8.109 0.002 1 142 39 39 ARG C C 175.949 0.002 1 143 39 39 ARG CA C 56.063 0.006 1 144 39 39 ARG N N 120.337 0.013 1 145 40 40 ALA H H 8.267 0.001 1 146 40 40 ALA C C 177.345 0.003 1 147 40 40 ALA CA C 52.372 0.003 1 148 40 40 ALA N N 124.627 0.021 1 149 41 41 TYR H H 8.075 0.001 1 150 41 41 TYR C C 175.359 0.02 1 151 41 41 TYR CA C 57.855 0.01 1 152 41 41 TYR N N 119.342 0.012 1 153 43 43 HIS C C 175.044 0.009 1 154 43 43 HIS CA C 56.555 0.01 1 155 44 44 ALA H H 8.169 0.001 1 156 44 44 ALA C C 177.784 0.001 1 157 44 44 ALA CA C 52.660 0.012 1 158 44 44 ALA N N 124.277 0.017 1 159 45 45 LEU H H 8.102 0.002 1 160 45 45 LEU C C 177.497 0.01 1 161 45 45 LEU CA C 55.303 0.01 1 162 45 45 LEU N N 120.646 0.014 1 163 46 46 SER H H 8.104 0.002 1 164 46 46 SER C C 174.286 0.002 1 165 46 46 SER CA C 58.422 0.002 1 166 46 46 SER N N 115.572 0.019 1 167 47 47 GLU H H 8.286 0.001 1 168 47 47 GLU C C 175.346 0.004 1 169 47 47 GLU CA C 56.431 0.002 1 170 47 47 GLU N N 122.947 0.015 1 171 48 48 LEU H H 7.770 0.002 1 172 48 48 LEU C C 182.408 0.02 1 173 48 48 LEU CA C 56.754 0.01 1 174 48 48 LEU N N 128.277 0.008 1 stop_ save_