data_16892 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NS2 [60-99] ; _BMRB_accession_number 16892 _BMRB_flat_file_name bmr16892.str _Entry_type original _Submission_date 2010-04-22 _Accession_date 2010-04-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of Hepatitis C Virus NS2 protein segment 60-99' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 Bartenschlager Ralf . . 3 Penin Francois . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 215 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15579 'HCV NS2 [1-27]' 16886 'HCV NS2 [27-59]' stop_ _Original_release_date 2011-05-19 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional studies of nonstructural protein 2 of the hepatitis C virus reveal its key role as organizer of virion assembly.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21187906 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jirasko Vlastimil . . 2 Montserret Roland . . 3 Lee 'Ji Young' . . 4 Gouttenoire Jerome . . 5 Moradpour Darius . . 6 Penin Francois . . 7 Bartenschlager Ralf . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 6 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2010 _Details . loop_ _Keyword 'Hepatitis C Virus' 'membrane protein' 'NS2 domain' 'viral protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NS2[60-99] _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NS2[60-99] $NS2_60-99 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_NS2_60-99 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS2[60-99] _Molecular_mass 4275.335 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; GRDAVILLTCAIHPELIFTI TKILLAILGPLMVLQAGITK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 60 GLY 2 61 ARG 3 62 ASP 4 63 ALA 5 64 VAL 6 65 ILE 7 66 LEU 8 67 LEU 9 68 THR 10 69 CYS 11 70 ALA 12 71 ILE 13 72 HIS 14 73 PRO 15 74 GLU 16 75 LEU 17 76 ILE 18 77 PHE 19 78 THR 20 79 ILE 21 80 THR 22 81 LYS 23 82 ILE 24 83 LEU 25 84 LEU 26 85 ALA 27 86 ILE 28 87 LEU 29 88 GLY 30 89 PRO 31 90 LEU 32 91 MET 33 92 VAL 34 93 LEU 35 94 GLN 36 95 ALA 37 96 GLY 38 97 ILE 39 98 THR 40 99 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-01 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 2KWZ "Solution Structure Of Ns2 [60-99]" 100.00 40 100.00 100.00 2.61e-17 EMBL CAB46677 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 100.00 100.00 3.30e-16 EMBL CAB46911 "non-structural polyprotein [Hepatitis C virus]" 100.00 2201 100.00 100.00 4.61e-16 EMBL CAB46915 "non-structural polyprotein [Hepatitis C virus]" 100.00 2201 100.00 100.00 4.61e-16 EMBL CAB53095 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 100.00 100.00 3.30e-16 GB ABV46075 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 97.50 100.00 4.28e-16 GB ABV46118 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 97.50 100.00 4.94e-16 GB ABV46121 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 97.50 100.00 4.28e-16 GB ABV46124 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 97.50 100.00 4.62e-16 GB ABV46226 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 97.50 100.00 4.08e-16 SP Q9WMX2 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 100.00 3010 100.00 100.00 3.30e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NS2_60-99 'Hepatitis C Virus' 11103 virus . Hepacivirus 'Hepatitis C Virus' 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 $NS2_60-99 'chemical synthesis' . not applicable . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'mM solution of TMS3 in 50% v/v Trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NS2_60-99 0.4 mM 'natural abundance' TFE 50 '% v/v' [U-2H] H2O 50 '% v/v' 'natural abundance' DSS 0.2 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.24 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _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 pH 6.0 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' 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 NS2[60-99] _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 60 1 GLY HA2 H 4.03 0.01 2 2 60 1 GLY HA3 H 4.00 0.01 2 3 61 2 ARG H H 8.81 0.01 1 4 61 2 ARG HA H 4.25 0.01 1 5 61 2 ARG HB2 H 1.91 0.01 1 6 61 2 ARG HB3 H 1.91 0.01 1 7 61 2 ARG HD2 H 3.24 0.01 1 8 61 2 ARG HD3 H 3.24 0.01 1 9 61 2 ARG HE H 7.14 0.01 1 10 61 2 ARG HG2 H 1.75 0.01 1 11 61 2 ARG HG3 H 1.75 0.01 1 12 62 3 ASP H H 8.54 0.01 1 13 62 3 ASP HA H 4.49 0.01 1 14 62 3 ASP HB2 H 2.86 0.01 1 15 62 3 ASP HB3 H 2.86 0.01 1 16 63 4 ALA H H 7.94 0.01 1 17 63 4 ALA HA H 4.14 0.01 1 18 63 4 ALA HB H 1.54 0.01 1 19 64 5 VAL H H 7.52 0.01 1 20 64 5 VAL HA H 3.78 0.01 1 21 64 5 VAL HB H 2.24 0.01 1 22 64 5 VAL HG1 H 1.09 0.01 2 23 64 5 VAL HG2 H 1.01 0.01 2 24 65 6 ILE H H 7.78 0.01 1 25 65 6 ILE HA H 3.76 0.01 1 26 65 6 ILE HB H 2.04 0.01 1 27 65 6 ILE HD1 H 0.89 0.01 1 28 65 6 ILE HG12 H 1.69 0.01 2 29 65 6 ILE HG13 H 1.23 0.01 2 30 65 6 ILE HG2 H 0.96 0.01 1 31 66 7 LEU H H 7.83 0.01 1 32 66 7 LEU HA H 4.10 0.01 1 33 66 7 LEU HB2 H 1.86 0.01 2 34 66 7 LEU HD1 H 1.00 0.01 1 35 66 7 LEU HD2 H 1.00 0.01 1 36 67 8 LEU H H 8.33 0.01 1 37 67 8 LEU HA H 4.16 0.01 1 38 67 8 LEU HB2 H 1.87 0.01 2 39 67 8 LEU HB3 H 1.69 0.01 2 40 68 9 THR H H 8.03 0.01 1 41 68 9 THR HA H 4.03 0.01 1 42 68 9 THR HB H 4.46 0.01 1 43 68 9 THR HG2 H 1.34 0.01 1 44 69 10 CYS H H 8.20 0.01 1 45 69 10 CYS HA H 4.28 0.01 1 46 69 10 CYS HB2 H 3.18 0.01 2 47 69 10 CYS HB3 H 2.89 0.01 2 48 70 11 ALA H H 8.07 0.01 1 49 70 11 ALA HA H 4.29 0.01 1 50 70 11 ALA HB H 1.56 0.01 1 51 71 12 ILE H H 7.87 0.01 1 52 71 12 ILE HA H 4.15 0.01 1 53 71 12 ILE HB H 1.95 0.01 1 54 71 12 ILE HD1 H 0.84 0.01 1 55 72 13 HIS H H 8.09 0.01 1 56 72 13 HIS HA H 5.06 0.01 1 57 72 13 HIS HB2 H 3.45 0.01 2 58 72 13 HIS HB3 H 3.35 0.01 2 59 73 14 PRO HA H 4.37 0.01 1 60 73 14 PRO HB2 H 2.37 0.01 1 61 73 14 PRO HB3 H 2.37 0.01 1 62 73 14 PRO HD2 H 3.79 0.01 2 63 73 14 PRO HD3 H 3.66 0.01 2 64 73 14 PRO HG2 H 2.09 0.01 1 65 73 14 PRO HG3 H 2.09 0.01 1 66 74 15 GLU H H 8.48 0.01 1 67 74 15 GLU HA H 4.22 0.01 1 68 74 15 GLU HB2 H 2.22 0.01 2 69 74 15 GLU HB3 H 2.22 0.01 2 70 74 15 GLU HG2 H 2.59 0.01 2 71 74 15 GLU HG3 H 2.59 0.01 2 72 75 16 LEU H H 8.22 0.01 1 73 75 16 LEU HA H 4.27 0.01 1 74 75 16 LEU HB2 H 1.87 0.01 1 75 75 16 LEU HB3 H 1.87 0.01 1 76 75 16 LEU HD1 H 0.99 0.01 2 77 75 16 LEU HD2 H 0.95 0.01 2 78 76 17 ILE H H 7.68 0.01 1 79 76 17 ILE HA H 3.84 0.01 1 80 76 17 ILE HB H 1.97 0.01 1 81 76 17 ILE HD1 H 0.86 0.01 1 82 76 17 ILE HG12 H 1.53 0.01 2 83 76 17 ILE HG13 H 1.30 0.01 2 84 76 17 ILE HG2 H 0.86 0.01 1 85 77 18 PHE H H 8.33 0.01 1 86 77 18 PHE HA H 4.35 0.01 1 87 77 18 PHE HB2 H 3.27 0.01 1 88 77 18 PHE HB3 H 3.27 0.01 1 89 77 18 PHE HD1 H 7.29 0.01 1 90 77 18 PHE HD2 H 7.29 0.01 1 91 78 19 THR H H 7.93 0.01 1 92 78 19 THR HA H 3.90 0.01 1 93 78 19 THR HB H 4.48 0.01 1 94 78 19 THR HG2 H 1.32 0.01 1 95 79 20 ILE H H 8.52 0.01 1 96 79 20 ILE HA H 3.78 0.01 1 97 79 20 ILE HB H 1.93 0.01 1 98 79 20 ILE HD1 H 0.87 0.01 1 99 79 20 ILE HG12 H 1.77 0.01 2 100 79 20 ILE HG13 H 1.24 0.01 2 101 79 20 ILE HG2 H 0.97 0.01 1 102 80 21 THR H H 8.06 0.01 1 103 80 21 THR HA H 3.86 0.01 1 104 80 21 THR HB H 4.34 0.01 1 105 80 21 THR HG2 H 1.29 0.01 1 106 81 22 LYS H H 7.72 0.01 1 107 81 22 LYS HA H 3.95 0.01 1 108 81 22 LYS HB2 H 2.01 0.01 2 109 81 22 LYS HB3 H 1.92 0.01 2 110 81 22 LYS HD2 H 1.66 0.01 1 111 81 22 LYS HD3 H 1.66 0.01 1 112 81 22 LYS HE2 H 2.92 0.01 1 113 81 22 LYS HE3 H 2.92 0.01 1 114 81 22 LYS HG2 H 1.39 0.01 1 115 81 22 LYS HG3 H 1.39 0.01 1 116 81 22 LYS HZ H 7.54 0.01 1 117 82 23 ILE H H 7.90 0.01 1 118 82 23 ILE HA H 3.74 0.01 1 119 82 23 ILE HB H 2.07 0.01 1 120 82 23 ILE HD1 H 0.87 0.01 1 121 82 23 ILE HG2 H 0.96 0.01 1 122 83 24 LEU H H 8.53 0.01 1 123 83 24 LEU HA H 4.10 0.01 1 124 83 24 LEU HB2 H 1.93 0.01 2 125 83 24 LEU HB3 H 1.53 0.01 2 126 83 24 LEU HD1 H 0.96 0.01 2 127 83 24 LEU HD2 H 0.89 0.01 2 128 84 25 LEU H H 8.44 0.01 1 129 84 25 LEU HA H 4.08 0.01 1 130 84 25 LEU HB2 H 1.93 0.01 2 131 84 25 LEU HB3 H 1.53 0.01 2 132 84 25 LEU HD1 H 0.89 0.01 2 133 84 25 LEU HD2 H 0.89 0.01 2 134 85 26 ALA H H 7.90 0.01 1 135 85 26 ALA HA H 4.23 0.01 1 136 85 26 ALA HB H 1.63 0.01 1 137 86 27 ILE H H 8.05 0.01 1 138 86 27 ILE HA H 4.05 0.01 1 139 86 27 ILE HB H 2.02 0.01 1 140 86 27 ILE HD1 H 0.87 0.01 1 141 86 27 ILE HG12 H 1.84 0.01 2 142 86 27 ILE HG13 H 1.25 0.01 2 143 86 27 ILE HG2 H 0.97 0.01 1 144 87 28 LEU H H 8.73 0.01 1 145 87 28 LEU HA H 4.40 0.01 1 146 87 28 LEU HB2 H 1.92 0.01 2 147 87 28 LEU HB3 H 1.85 0.01 2 148 87 28 LEU HD1 H 0.91 0.01 1 149 87 28 LEU HD2 H 0.91 0.01 1 150 87 28 LEU HG H 1.60 0.01 1 151 88 29 GLY H H 8.05 0.01 1 152 88 29 GLY HA2 H 4.04 0.01 2 153 88 29 GLY HA3 H 3.97 0.01 2 154 89 30 PRO HA H 4.24 0.01 1 155 89 30 PRO HB2 H 2.38 0.01 1 156 89 30 PRO HB3 H 2.38 0.01 1 157 89 30 PRO HD2 H 3.71 0.01 2 158 89 30 PRO HD3 H 3.67 0.01 2 159 89 30 PRO HG2 H 2.19 0.01 1 160 89 30 PRO HG3 H 2.19 0.01 1 161 90 31 LEU H H 7.38 0.01 1 162 90 31 LEU HA H 4.20 0.01 1 163 90 31 LEU HB2 H 1.94 0.01 2 164 90 31 LEU HB3 H 1.70 0.01 2 165 90 31 LEU HD1 H 1.00 0.01 1 166 90 31 LEU HD2 H 1.00 0.01 1 167 91 32 MET H H 8.22 0.01 1 168 91 32 MET HA H 4.22 0.01 1 169 91 32 MET HB2 H 2.36 0.01 2 170 91 32 MET HB3 H 2.14 0.01 2 171 91 32 MET HG2 H 2.74 0.01 1 172 91 32 MET HG3 H 2.74 0.01 1 173 92 33 VAL H H 7.93 0.01 1 174 92 33 VAL HA H 3.73 0.01 1 175 92 33 VAL HB H 2.22 0.01 1 176 92 33 VAL HG1 H 1.07 0.01 2 177 92 33 VAL HG2 H 0.98 0.01 2 178 93 34 LEU H H 8.01 0.01 1 179 93 34 LEU HA H 4.19 0.01 1 180 93 34 LEU HB2 H 1.91 0.01 2 181 93 34 LEU HB3 H 1.76 0.01 2 182 93 34 LEU HD1 H 0.96 0.01 1 183 93 34 LEU HD2 H 0.96 0.01 1 184 94 35 GLN H H 8.20 0.01 1 185 94 35 GLN HA H 4.10 0.01 1 186 94 35 GLN HB2 H 2.24 0.01 1 187 94 35 GLN HB3 H 2.24 0.01 1 188 94 35 GLN HG2 H 2.57 0.01 1 189 94 35 GLN HG3 H 2.57 0.01 1 190 95 36 ALA H H 8.07 0.01 1 191 95 36 ALA HA H 4.22 0.01 1 192 95 36 ALA HB H 1.56 0.01 1 193 96 37 GLY H H 8.07 0.01 1 194 96 37 GLY HA2 H 4.04 0.01 1 195 96 37 GLY HA3 H 4.04 0.01 1 196 97 38 ILE H H 7.80 0.01 1 197 97 38 ILE HA H 4.21 0.01 1 198 97 38 ILE HB H 2.04 0.01 1 199 97 38 ILE HD1 H 1.00 0.01 1 200 97 38 ILE HG2 H 1.00 0.01 1 201 98 39 THR H H 7.82 0.01 1 202 98 39 THR HA H 4.34 0.01 1 203 98 39 THR HB H 3.86 0.01 1 204 98 39 THR HG2 H 1.30 0.01 1 205 99 40 LYS H H 7.90 0.01 1 206 99 40 LYS HA H 4.43 0.01 1 207 99 40 LYS HB2 H 2.01 0.01 2 208 99 40 LYS HB3 H 1.92 0.01 2 209 99 40 LYS HD2 H 1.75 0.01 1 210 99 40 LYS HD3 H 1.75 0.01 1 211 99 40 LYS HE2 H 3.05 0.01 1 212 99 40 LYS HE3 H 3.05 0.01 1 213 99 40 LYS HG2 H 1.53 0.01 1 214 99 40 LYS HG3 H 1.53 0.01 1 215 99 40 LYS HZ H 7.58 0.01 1 stop_ save_