data_25181 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-Dimensional Structure and Interaction Studies of Hepatitis C Virus p7 in 1,2-Dihexanoyl-sn-glycero-3-phosphocholine by Solution Nuclear Magnetic Resonance ; _BMRB_accession_number 25181 _BMRB_flat_file_name bmr25181.str _Entry_type original _Submission_date 2014-08-29 _Accession_date 2014-08-29 _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 Cook Gabriel A. . 2 Dawson Lindsay A. . 3 Tian Ye . . 4 Opella Stanley J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 58 "13C chemical shifts" 61 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-07 original author . stop_ _Original_release_date 2014-10-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Three-dimensional structure and interaction studies of hepatitis C virus p7 in 1,2-dihexanoyl-sn-glycero-3-phosphocholine by solution nuclear magnetic resonance.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23841474 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cook Gabriel A. . 2 Dawson Lindsay A. . 3 Tian Ye . . 4 Opella Stanley J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 52 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5295 _Page_last 5303 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hepatitis C Virus p7' _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 6693.997 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; ALENLVVLNAASVAGAHGIL SFLVFFSAAWYIKGRLAPGA AYAFYGVWPLLLLLLALPPR AYA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 LEU 3 3 GLU 4 4 ASN 5 5 LEU 6 6 VAL 7 7 VAL 8 8 LEU 9 9 ASN 10 10 ALA 11 11 ALA 12 12 SER 13 13 VAL 14 14 ALA 15 15 GLY 16 16 ALA 17 17 HIS 18 18 GLY 19 19 ILE 20 20 LEU 21 21 SER 22 22 PHE 23 23 LEU 24 24 VAL 25 25 PHE 26 26 PHE 27 27 SER 28 28 ALA 29 29 ALA 30 30 TRP 31 31 TYR 32 32 ILE 33 33 LYS 34 34 GLY 35 35 ARG 36 36 LEU 37 37 ALA 38 38 PRO 39 39 GLY 40 40 ALA 41 41 ALA 42 42 TYR 43 43 ALA 44 44 PHE 45 45 TYR 46 46 GLY 47 47 VAL 48 48 TRP 49 49 PRO 50 50 LEU 51 51 LEU 52 52 LEU 53 53 LEU 54 54 LEU 55 55 LEU 56 56 ALA 57 57 LEU 58 58 PRO 59 59 PRO 60 60 ARG 61 61 ALA 62 62 TYR 63 63 ALA 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 BMRB 18863 p7 100.00 86 98.41 98.41 3.22e-32 BMRB 25178 entity 100.00 63 100.00 100.00 1.31e-32 PDB 2MTS "Three-dimensional Structure And Interaction Studies Of Hepatitis C Virus P7 In 1,2-dihexanoyl-sn-glycero-3-phosphocholine By So" 100.00 63 100.00 100.00 1.31e-32 PDB 3ZD0 "The Solution Structure Of Monomeric Hepatitis C Virus P7 Yields Potent Inhibitors Of Virion Release" 100.00 86 98.41 98.41 3.22e-32 DBJ BAA01583 "polyprotein precursor [Hepatitis C virus]" 100.00 3010 98.41 98.41 1.35e-29 DBJ BAA02756 "polyprotein precursor [Hepatitis C virus]" 100.00 3010 98.41 98.41 1.50e-29 EMBL CAA43792 "JK5, partial [Hepatitis C virus]" 57.14 782 97.22 97.22 1.42e-11 GB AAC15722 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 98.41 98.41 1.33e-29 GB AAC15723 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 98.41 98.41 1.59e-29 GB AAC15724 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 98.41 98.41 1.27e-29 GB AAC15725 "polyprotein [Hepatitis C virus subtype 1b]" 100.00 3010 98.41 98.41 1.37e-29 GB AAC15726 "polyprotein, partial [Hepatitis C virus]" 100.00 2864 98.41 98.41 1.33e-29 SP O92972 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 100.00 3010 98.41 98.41 1.53e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Gene_mnemonic _Details $entity 'Hepatitis C virus' 420174 Viruses . Hepacivirus 'Hepatitis C virus' 1b 'J4 isolate' 'Hepatitis C virus (HCV)' 'Genotype 1b J4 Isolate' 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 'recombinant technology' . Escherichia coli BL21(DE3) pHLV 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 0.5 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' DHPC 125 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-100% 15N]' DHPC 125 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'polyacrylamide gel' 6 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_1H-15N_HSQC_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N HSQC NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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 temperature 323 . K pH 4.0 . pH pressure 1 . atm 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 water H 1 protons ppm 4.7 internal direct . . . 1.0 water N 15 nitrogen ppm 125 internal indirect . . . 1.0 water C 13 'methyl carbon' ppm 150 internal indirect . . . 1.0 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 HNCA' 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 _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 1 1 ALA CA C 51.530 . . 2 2 2 LEU H H 8.866 . . 3 2 2 LEU CA C 55.740 . . 4 2 2 LEU N N 121.238 . . 5 3 3 GLU H H 8.812 . . 6 3 3 GLU CA C 56.800 . . 7 3 3 GLU N N 119.669 . . 8 4 4 ASN H H 8.318 . . 9 4 4 ASN CA C 53.610 . . 10 4 4 ASN N N 117.251 . . 11 5 5 LEU H H 8.104 . . 12 5 5 LEU CA C 55.880 . . 13 5 5 LEU N N 120.686 . . 14 6 6 VAL H H 7.955 . . 15 6 6 VAL CA C 63.560 . . 16 6 6 VAL N N 118.674 . . 17 7 7 VAL H H 7.929 . . 18 7 7 VAL CA C 63.330 . . 19 7 7 VAL N N 120.217 . . 20 8 8 LEU H H 8.060 . . 21 8 8 LEU CA C 55.510 . . 22 8 8 LEU N N 121.924 . . 23 9 9 ASN H H 8.256 . . 24 9 9 ASN CA C 53.560 . . 25 9 9 ASN N N 118.024 . . 26 10 10 ALA H H 8.372 . . 27 10 10 ALA CA C 53.330 . . 28 10 10 ALA N N 123.164 . . 29 11 11 ALA H H 8.272 . . 30 11 11 ALA CA C 53.420 . . 31 11 11 ALA N N 119.814 . . 32 12 12 SER H H 8.090 . . 33 12 12 SER CA C 60.400 . . 34 12 12 SER N N 113.158 . . 35 13 13 VAL H H 7.946 . . 36 13 13 VAL CA C 63.380 . . 37 13 13 VAL N N 119.626 . . 38 14 14 ALA H H 8.189 . . 39 14 14 ALA CA C 53.150 . . 40 14 14 ALA N N 123.520 . . 41 15 15 GLY H H 8.290 . . 42 15 15 GLY CA C 45.230 . . 43 15 15 GLY N N 106.080 . . 44 16 16 ALA H H 8.343 . . 45 16 16 ALA CA C 53.280 . . 46 16 16 ALA N N 123.019 . . 47 17 17 HIS H H 8.626 . . 48 17 17 HIS CA C 57.080 . . 49 17 17 HIS N N 115.511 . . 50 18 18 GLY H H 8.542 . . 51 18 18 GLY CA C 46.480 . . 52 18 18 GLY N N 109.241 . . 53 19 19 ILE H H 8.379 . . 54 19 19 ILE CA C 63.560 . . 55 19 19 ILE N N 120.602 . . 56 20 20 LEU H H 8.447 . . 57 20 20 LEU CA C 58.100 . . 58 20 20 LEU N N 120.271 . . 59 21 21 SER H H 8.288 . . 60 21 21 SER CA C 62.360 . . 61 21 21 SER N N 114.238 . . 62 22 22 PHE H H 8.199 . . 63 22 22 PHE CA C 61.670 . . 64 22 22 PHE N N 120.907 . . 65 23 23 LEU H H 8.613 . . 66 23 23 LEU CA C 57.960 . . 67 23 23 LEU N N 118.536 . . 68 24 24 VAL H H 8.651 . . 69 24 24 VAL CA C 66.990 . . 70 24 24 VAL N N 120.897 . . 71 25 25 PHE H H 8.372 . . 72 25 25 PHE CA C 61.620 . . 73 25 25 PHE N N 119.495 . . 74 26 26 PHE H H 8.990 . . 75 26 26 PHE CA C 61.480 . . 76 26 26 PHE N N 117.500 . . 77 27 27 SER H H 8.332 . . 78 27 27 SER CA C 62.680 . . 79 27 27 SER N N 114.828 . . 80 28 28 ALA H H 8.370 . . 81 28 28 ALA CA C 54.860 . . 82 28 28 ALA N N 123.714 . . 83 29 29 ALA H H 8.309 . . 84 29 29 ALA CA C 54.530 . . 85 29 29 ALA N N 119.273 . . 86 30 30 TRP H H 8.493 . . 87 30 30 TRP CA C 60.280 . . 88 30 30 TRP N N 118.586 . . 89 31 31 TYR H H 8.448 . . 90 31 31 TYR CA C 61.110 . . 91 31 31 TYR N N 119.618 . . 92 32 32 ILE H H 8.398 . . 93 32 32 ILE CA C 64.120 . . 94 32 32 ILE N N 117.717 . . 95 33 33 LYS H H 8.170 . . 96 33 33 LYS CA C 58.290 . . 97 33 33 LYS N N 119.439 . . 98 34 34 GLY H H 7.886 . . 99 34 34 GLY CA C 45.460 . . 100 34 34 GLY N N 105.462 . . 101 35 35 ARG H H 7.702 . . 102 35 35 ARG CA C 55.460 . . 103 35 35 ARG N N 118.092 . . 104 36 36 LEU H H 7.676 . . 105 36 36 LEU CA C 54.400 . . 106 36 36 LEU N N 119.012 . . 107 37 37 ALA H H 8.133 . . 108 37 37 ALA CA C 50.140 . . 109 37 37 ALA N N 124.067 . . 110 39 39 GLY H H 8.582 . . 111 39 39 GLY CA C 45.230 . . 112 39 39 GLY N N 108.143 . . 113 40 40 ALA H H 8.007 . . 114 40 40 ALA CA C 52.500 . . 115 40 40 ALA N N 123.368 . . 116 41 41 ALA H H 8.330 . . 117 41 41 ALA CA C 53.190 . . 118 41 41 ALA N N 121.434 . . 119 42 42 TYR H H 7.939 . . 120 42 42 TYR CA C 58.380 . . 121 42 42 TYR N N 116.666 . . 122 43 43 ALA H H 8.029 . . 123 43 43 ALA CA C 53.150 . . 124 43 43 ALA N N 122.521 . . 125 44 44 PHE H H 8.071 . . 126 44 44 PHE CA C 58.790 . . 127 44 44 PHE N N 116.483 . . 128 45 45 TYR H H 7.986 . . 129 45 45 TYR CA C 59.070 . . 130 45 45 TYR N N 117.436 . . 131 46 46 GLY H H 8.072 . . 132 46 46 GLY CA C 45.460 . . 133 46 46 GLY N N 105.143 . . 134 47 47 VAL H H 7.914 . . 135 47 47 VAL CA C 62.820 . . 136 47 47 VAL N N 114.672 . . 137 48 48 TRP H H 8.047 . . 138 48 48 TRP CA C 61.900 . . 139 48 48 TRP N N 120.754 . . 140 49 49 PRO CA C 65.830 . . 141 50 50 LEU H H 7.205 . . 142 50 50 LEU CA C 57.680 . . 143 50 50 LEU N N 113.896 . . 144 51 51 LEU H H 8.005 . . 145 51 51 LEU CA C 57.620 . . 146 51 51 LEU N N 117.594 . . 147 52 52 LEU H H 7.992 . . 148 52 52 LEU CA C 57.580 . . 149 52 52 LEU N N 116.078 . . 150 53 53 LEU H H 7.719 . . 151 53 53 LEU CA C 56.750 . . 152 53 53 LEU N N 117.006 . . 153 54 54 LEU H H 7.957 . . 154 54 54 LEU CA C 57.500 . . 155 54 54 LEU N N 116.037 . . 156 55 55 LEU H H 7.882 . . 157 55 55 LEU CA C 56.020 . . 158 55 55 LEU N N 115.858 . . 159 56 56 ALA H H 7.828 . . 160 56 56 ALA CA C 51.990 . . 161 56 56 ALA N N 119.026 . . 162 57 57 LEU H H 7.548 . . 163 57 57 LEU CA C 53.330 . . 164 57 57 LEU N N 118.319 . . 165 59 59 PRO CA C 63.610 . . 166 60 60 ARG H H 8.170 . . 167 60 60 ARG CA C 56.110 . . 168 60 60 ARG N N 117.573 . . 169 61 61 ALA H H 8.244 . . 170 61 61 ALA CA C 52.450 . . 171 61 61 ALA N N 122.434 . . 172 62 62 TYR H H 7.796 . . 173 62 62 TYR CA C 56.760 . . 174 62 62 TYR N N 116.252 . . 175 63 63 ALA H H 7.776 . . 176 63 63 ALA CA C 52.270 . . 177 63 63 ALA N N 127.796 . . stop_ save_