data_15580 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NS4A(1-21) ; _BMRB_accession_number 15580 _BMRB_flat_file_name bmr15580.str _Entry_type new _Submission_date 2007-12-05 _Accession_date 2007-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution NMR structure of N-terminal domain of HCV protein NS4A' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 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" 100 "13C chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-09-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15582 NS3 15579 NS2 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'Structural determinants for membrane association and dynamic organization of the hepatitis C virus NS3-4A complex' _Citation_status accepted _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 Penin Francois . . 3 Moradpour Darius . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . loop_ _Keyword 'membrane protein complex' 'HCV protein NS3-NS4A' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NS4A loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_NS4A(1-21) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NS4A(1-21) _Molecular_mass 2139.488 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; STWVLVGGVLAALAAYCLST GS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 THR 3 TRP 4 VAL 5 LEU 6 VAL 7 GLY 8 GLY 9 VAL 10 LEU 11 ALA 12 ALA 13 LEU 14 ALA 15 ALA 16 TYR 17 CYS 18 LEU 19 SER 20 THR 21 GLY 22 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 20123 NS4A(1-22) 100.00 22 100.00 100.00 4.71e-04 DBJ BAA01515 "ORF 1, partial [Hepatitis C virus]" 95.45 313 100.00 100.00 1.32e-03 DBJ BAA01582 "polyprotein precursor [Hepatitis C virus]" 95.45 3011 100.00 100.00 8.05e-03 DBJ BAA03581 "polyprotein [Hepatitis C virus (isolate HC-G9)]" 100.00 3011 100.00 100.00 2.40e-03 DBJ BAI23205 "polyprotein [Hepatitis C virus subtype 1a]" 95.45 3011 100.00 100.00 7.75e-03 EMBL CAC03609 "unnamed protein product [Hepatitis C virus]" 95.45 3011 100.00 100.00 7.67e-03 GB AAA45534 "polyprotein [Hepatitis C virus subtype 1a]" 95.45 3011 100.00 100.00 7.53e-03 GB AAA45676 "polyprotein [Hepatitis C virus subtype 1a]" 95.45 3011 100.00 100.00 7.46e-03 GB AAA45677 "polyprotein, partial [Hepatitis C virus]" 95.45 2436 100.00 100.00 7.09e-03 GB AAB66324 "polyprotein [Hepatitis C virus subtype 1a]" 95.45 3011 100.00 100.00 7.60e-03 GB AAB67036 "polyprotein [Hepatitis C virus (isolate H77)]" 95.45 3011 100.00 100.00 8.12e-03 REF NP_671491 "polyprotein [Hepatitis C virus]" 95.45 3011 100.00 100.00 7.60e-03 REF NP_751925 "NS4A protein [Hepatitis C virus]" 95.45 54 100.00 100.00 6.33e-04 SP P26664 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 95.45 3011 100.00 100.00 7.46e-03 SP P27958 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 95.45 3011 100.00 100.00 7.53e-03 SP Q03463 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 95.45 3011 100.00 100.00 8.05e-03 SP Q81754 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 100.00 3011 100.00 100.00 2.40e-03 SP Q913D4 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 100.00 3011 100.00 100.00 2.38e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NS4A(1-21) 'Hepatitis C Virus' 11103 Viruses . 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 _Details $NS4A(1-21) 'chemical synthesis' . . . . ? 'Solubilization tags in Nter (KKGG) and Cter (GGKK)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50% trifluoroethanol D2OH 50% H2O (v/v)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NS4A(1-21) 0.9 mM 'natural abundance' 'Trifluoro ethanol D2OH' 50 '% v/v' '[U-100% 2H]' H2O 90 '% v/v' . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection processing stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' 'data analysis' stop_ save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 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 loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH . . pH pressure 1 . atm 'ionic strength' 0 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 C 13 'methyl protons' ppm 0.00 n/a indirect ? ? ? 0.251449530 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 loop_ _Experiment_label '2D 1H-13C HSQC' 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 entity 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 1 1 SER HA H 4.52 0.01 1 2 1 1 SER HB2 H 3.96 0.01 2 3 1 1 SER HB3 H 3.87 0.01 2 4 1 1 SER CA C 59.62 0.01 1 5 1 1 SER CB C 64.60 0.01 1 6 2 2 THR H H 8.13 0.01 1 7 2 2 THR HA H 4.13 0.01 1 8 2 2 THR HB H 4.16 0.01 1 9 2 2 THR HG2 H 1.25 0.01 1 10 2 2 THR CA C 65.25 0.01 1 11 2 2 THR CB C 70.03 0.01 1 12 2 2 THR CG2 C 22.46 0.01 1 13 3 3 TRP H H 7.81 0.01 1 14 3 3 TRP HA H 4.51 0.01 1 15 3 3 TRP HB2 H 3.35 0.01 1 16 3 3 TRP HB3 H 3.35 0.01 1 17 3 3 TRP HD1 H 7.29 0.01 1 18 3 3 TRP HE3 H 7.58 0.01 1 19 3 3 TRP HH2 H 7.23 0.01 1 20 3 3 TRP HZ2 H 7.48 0.01 1 21 3 3 TRP HZ3 H 7.14 0.01 1 22 3 3 TRP CB C 29.70 0.01 1 23 3 3 TRP CD1 C 127.52 0.01 1 24 3 3 TRP CE3 C 121.42 0.01 1 25 3 3 TRP CH2 C 125.56 0.01 1 26 3 3 TRP CZ2 C 115.29 0.01 1 27 3 3 TRP CZ3 C 122.82 0.01 1 28 4 4 VAL H H 7.33 0.01 1 29 4 4 VAL HA H 3.72 0.01 1 30 4 4 VAL HB H 2.03 0.01 1 31 4 4 VAL HG1 H 0.88 0.01 1 32 4 4 VAL HG2 H 0.85 0.01 2 33 4 4 VAL CA C 65.73 0.01 1 34 4 4 VAL CB C 32.92 0.01 1 35 4 4 VAL CG1 C 21.28 0.01 2 36 4 4 VAL CG2 C 21.55 0.01 2 37 5 5 LEU H H 7.44 0.01 1 38 5 5 LEU HA H 4.26 0.01 1 39 5 5 LEU HB2 H 1.80 0.01 2 40 5 5 LEU HB3 H 1.70 0.01 2 41 5 5 LEU HD1 H 0.96 0.01 2 42 5 5 LEU HD2 H 0.90 0.01 2 43 5 5 LEU CB C 42.85 0.01 1 44 5 5 LEU CD1 C 24.94 0.01 2 45 5 5 LEU CD2 C 23.73 0.01 2 46 6 6 VAL H H 7.85 0.01 1 47 6 6 VAL HA H 3.79 0.01 1 48 6 6 VAL HB H 2.13 0.01 1 49 6 6 VAL HG1 H 1.05 0.01 2 50 6 6 VAL HG2 H 0.99 0.01 2 51 6 6 VAL CA C 66.45 0.01 1 52 6 6 VAL CB C 33.06 0.01 1 53 6 6 VAL CG1 C 22.19 0.01 2 54 6 6 VAL CG2 C 21.17 0.01 2 55 7 7 GLY H H 8.18 0.01 1 56 7 7 GLY HA2 H 3.79 0.01 2 57 7 7 GLY HA3 H 3.79 0.01 2 58 7 7 GLY CA C 47.68 0.01 1 59 8 8 GLY H H 7.93 0.01 1 60 8 8 GLY HA2 H 3.95 0.01 2 61 8 8 GLY HA3 H 3.95 0.01 2 62 8 8 GLY CA C 47.45 0.01 1 63 9 9 VAL H H 7.88 0.01 1 64 9 9 VAL HA H 3.80 0.01 1 65 9 9 VAL HB H 2.28 0.01 1 66 9 9 VAL HG1 H 1.07 0.01 2 67 9 9 VAL HG2 H 0.99 0.01 2 68 9 9 VAL CA C 67.20 0.01 1 69 9 9 VAL CB C 32.66 0.01 1 70 9 9 VAL CG1 C 22.45 0.01 2 71 9 9 VAL CG2 C 21.32 0.01 2 72 10 10 LEU H H 8.22 0.01 1 73 10 10 LEU HA H 4.15 0.01 1 74 10 10 LEU HB2 H 1.90 0.01 2 75 10 10 LEU HB3 H 1.60 0.01 2 76 10 10 LEU HD1 H 0.97 0.01 2 77 10 10 LEU HD2 H 0.92 0.01 2 78 10 10 LEU CA C 59.06 0.01 1 79 10 10 LEU CB C 42.21 0.01 1 80 10 10 LEU CD1 C 25.32 0.01 2 81 11 11 ALA H H 7.97 0.01 1 82 11 11 ALA HA H 4.17 0.01 1 83 11 11 ALA HB H 1.57 0.01 1 84 11 11 ALA CA C 56.01 0.01 1 85 12 12 ALA H H 7.80 0.01 1 86 12 12 ALA HA H 4.21 0.01 1 87 12 12 ALA HB H 1.61 0.01 1 88 12 12 ALA CA C 56.01 0.01 1 89 12 12 ALA CB C 18.42 0.01 1 90 13 13 LEU H H 8.54 0.01 1 91 13 13 LEU HA H 4.25 0.01 1 92 13 13 LEU HB2 H 1.92 0.01 2 93 13 13 LEU HB3 H 1.75 0.01 2 94 13 13 LEU HD1 H 0.93 0.01 2 95 13 13 LEU HD2 H 0.89 0.01 2 96 13 13 LEU CB C 42.81 0.01 1 97 13 13 LEU CD1 C 24.98 0.01 2 98 13 13 LEU CD2 C 23.66 0.01 2 99 14 14 ALA H H 8.59 0.01 1 100 14 14 ALA HA H 4.09 0.01 1 101 14 14 ALA HB H 1.57 0.01 1 102 14 14 ALA CA C 56.65 0.01 1 103 15 15 ALA H H 8.11 0.01 1 104 15 15 ALA HA H 4.12 0.01 1 105 15 15 ALA HB H 1.60 0.01 1 106 15 15 ALA CA C 56.23 0.01 1 107 15 15 ALA CB C 18.42 0.01 1 108 16 16 TYR H H 8.47 0.01 1 109 16 16 TYR HA H 4.22 0.01 1 110 16 16 TYR HB2 H 3.40 0.01 2 111 16 16 TYR HB3 H 3.29 0.01 2 112 16 16 TYR HD1 H 7.17 0.01 3 113 16 16 TYR HD2 H 7.17 0.01 3 114 16 16 TYR HE1 H 6.82 0.01 3 115 16 16 TYR HE2 H 6.82 0.01 3 116 16 16 TYR CA C 62.79 0.01 1 117 16 16 TYR CB C 39.06 0.01 1 118 16 16 TYR CD1 C 133.69 0.01 3 119 16 16 TYR CD2 C 133.69 0.01 3 120 16 16 TYR CE1 C 119.00 0.01 3 121 16 16 TYR CE2 C 119.00 0.01 3 122 17 17 CYS H H 8.86 0.01 1 123 17 17 CYS HA H 3.98 0.01 1 124 17 17 CYS HB2 H 3.22 0.01 2 125 17 17 CYS HB3 H 2.92 0.01 2 126 17 17 CYS CB C 27.30 0.01 1 127 18 18 LEU H H 8.68 0.01 1 128 18 18 LEU HA H 4.19 0.01 1 129 18 18 LEU HB2 H 1.90 0.01 2 130 18 18 LEU HB3 H 1.68 0.01 2 131 18 18 LEU HD1 H 0.91 0.01 2 132 18 18 LEU HD2 H 0.91 0.01 2 133 18 18 LEU CA C 58.56 0.01 1 134 18 18 LEU CB C 42.81 0.01 1 135 18 18 LEU CD1 C 24.98 0.01 2 136 19 19 SER H H 8.14 0.01 1 137 19 19 SER HA H 4.31 0.01 1 138 19 19 SER HB2 H 4.02 0.01 2 139 19 19 SER HB3 H 4.02 0.01 2 140 19 19 SER CA C 61.94 0.01 1 141 19 19 SER CB C 64.41 0.01 1 142 20 20 THR H H 7.78 0.01 1 143 20 20 THR HA H 4.25 0.01 1 144 20 20 THR HB H 4.18 0.01 1 145 20 20 THR HG2 H 1.07 0.01 1 146 20 20 THR CA C 64.31 0.01 1 147 20 20 THR CB C 70.86 0.01 1 148 20 20 THR CG2 C 21.81 0.01 1 149 21 21 GLY H H 8.03 0.01 1 150 21 21 GLY HA2 H 4.08 0.01 2 151 21 21 GLY HA3 H 3.99 0.01 2 152 21 21 GLY CA C 46.05 0.01 1 153 22 22 SER H H 8.05 0.01 1 154 22 22 SER HA H 4.48 0.01 1 155 22 22 SER HB2 H 4.02 0.01 2 156 22 22 SER HB3 H 3.97 0.01 2 157 22 22 SER CA C 60.00 0.01 1 158 22 22 SER CB C 64.75 0.01 1 stop_ save_