data_30037 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of NS5A-D2 (JFH1) peptide (304-323) ; _BMRB_accession_number 30037 _BMRB_flat_file_name bmr30037.str _Entry_type original _Submission_date 2016-03-18 _Accession_date 2016-03-18 _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 Dujardin M. . . 2 Cantrelle F. X. . 3 Lippens G. . . 4 Hanoulle X. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "13C chemical shifts" 66 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-15 original BMRB . stop_ _Original_release_date 2016-03-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cyclophilin A allows the allosteric regulation of a structural motif in the disordered domain 2 of NS5A and thereby fine-tunes HCV RNA replication ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dujardin Marie . . 2 Madan Vanesa . . 3 Gandhi Neha S. . 4 Cantrelle Francois-Xavier . . 5 Launay Helene . . 6 Huvent Isabelle . . 7 Bartenschlager Ralf . . 8 Lippens Guy . . 9 Hanoulle Xavier . . stop_ _Journal_abbreviation 'J. Biol Chem.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NS5A-D2(JFH1)peptide 304-323 (E.C.3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2268.570 _Mol_thiol_state 'not present' _Details 'EC number: 3.4.22.-,3.4.21.98,3.6.1.15,3.6.4.13,2.7.7.48' ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; GFPRALPAWARPDYNPPLVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 304 GLY 2 305 PHE 3 306 PRO 4 307 ARG 5 308 ALA 6 309 LEU 7 310 PRO 8 311 ALA 9 312 TRP 10 313 ALA 11 314 ARG 12 315 PRO 13 316 ASP 14 317 TYR 15 318 ASN 16 319 PRO 17 320 PRO 18 321 LEU 19 322 VAL 20 323 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 HCV 356411 Viruses . Hepacivirus "'Hepatitis C virus" 'isolate JFH-1' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5 mM unlabelled NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mM unlabelled NaCl 30 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] 15N 13C NS5A-D2(JFH1)peptide 304-323, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' NaCl 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'equipped with a cryogenic triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N_HSQC _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_2 save_ save_HNCOACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOACB _Sample_label $sample_2 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_2 save_ save_HNCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_2 save_ save_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label $sample_1 save_ save_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_1 save_ save_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N_HSQC _Sample_label $sample_2 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' 30 . mM pH 6.4 . pH pressure 1 . bar temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 30 . mM pH 6.4 . pH pressure 1 . bar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TMSP H 1 'methyl protons' ppm 0.000 internal direct . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label 1H-15N_HSQC HNCACB HNCOACB HNCO HNCACO '1H-1H TOCSY' '1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 1 304 1 GLY H H 8.58 0.01 1 2 304 1 GLY HA2 H 4.89 0.01 1 3 304 1 GLY HA3 H 4.89 0.01 1 4 304 1 GLY C C 173.04 0.01 1 5 304 1 GLY CA C 44.92 0.01 1 6 304 1 GLY N N 108.44 0.01 1 7 305 2 PHE H H 8.09 0.01 1 8 305 2 PHE HA H 4.89 0.01 1 9 305 2 PHE HB2 H 2.90 0.01 1 10 305 2 PHE HB3 H 3.19 0.01 1 11 305 2 PHE C C 174.11 0.01 1 12 305 2 PHE CA C 55.84 0.01 1 13 305 2 PHE CB C 40.69 0.01 1 14 305 2 PHE N N 120.44 0.01 1 15 306 3 PRO HA H 4.43 0.01 1 16 306 3 PRO HB2 H 2.29 0.01 1 17 306 3 PRO HB3 H 1.91 0.01 1 18 306 3 PRO HG2 H 2.00 0.01 1 19 306 3 PRO HG3 H 2.00 0.01 1 20 306 3 PRO HD2 H 3.80 0.01 1 21 306 3 PRO HD3 H 3.52 0.01 1 22 306 3 PRO C C 176.63 0.01 1 23 306 3 PRO CA C 63.20 0.01 1 24 306 3 PRO CB C 32.00 0.01 1 25 306 3 PRO CG C 27.14 0.01 1 26 306 3 PRO CD C 50.54 0.01 1 27 307 4 ARG H H 8.30 0.01 1 28 307 4 ARG HA H 4.29 0.01 1 29 307 4 ARG HB2 H 1.83 0.01 1 30 307 4 ARG HB3 H 1.76 0.01 1 31 307 4 ARG HG2 H 1.66 0.01 1 32 307 4 ARG HG3 H 1.66 0.01 1 33 307 4 ARG HD2 H 3.20 0.01 1 34 307 4 ARG HD3 H 3.20 0.01 1 35 307 4 ARG C C 175.86 0.01 1 36 307 4 ARG CA C 56.04 0.01 1 37 307 4 ARG CB C 30.88 0.01 1 38 307 4 ARG N N 121.39 0.01 1 39 308 5 ALA H H 8.28 0.01 1 40 308 5 ALA HA H 4.30 0.01 1 41 308 5 ALA HB H 1.33 0.01 1 42 308 5 ALA C C 177.20 0.01 1 43 308 5 ALA CA C 52.13 0.01 1 44 308 5 ALA CB C 19.23 0.01 1 45 308 5 ALA N N 125.33 0.01 1 46 309 6 LEU H H 8.12 0.01 1 47 309 6 LEU HA H 4.48 0.01 1 48 309 6 LEU HB2 H 1.47 0.01 1 49 309 6 LEU HB3 H 1.39 0.01 1 50 309 6 LEU HG H 1.60 0.01 1 51 309 6 LEU HD1 H 0.93 0.01 1 52 309 6 LEU HD2 H 0.93 0.01 1 53 309 6 LEU C C 175.16 0.01 1 54 309 6 LEU CA C 52.76 0.01 1 55 309 6 LEU CB C 41.01 0.01 1 56 309 6 LEU N N 121.32 0.01 1 57 310 7 PRO HA H 4.22 0.01 1 58 310 7 PRO HB2 H 1.53 0.01 1 59 310 7 PRO HB3 H 0.96 0.01 1 60 310 7 PRO HG2 H 1.91 0.01 1 61 310 7 PRO HG3 H 1.81 0.01 1 62 310 7 PRO HD2 H 3.72 0.01 1 63 310 7 PRO HD3 H 3.33 0.01 1 64 310 7 PRO C C 177.10 0.01 1 65 310 7 PRO CA C 62.54 0.01 1 66 310 7 PRO CB C 31.65 0.01 1 67 310 7 PRO CG C 27.11 0.01 1 68 310 7 PRO CD C 50.22 0.01 1 69 310 7 PRO N N 136.00 0.01 1 70 311 8 ALA H H 8.41 0.01 1 71 311 8 ALA HA H 4.02 0.01 1 72 311 8 ALA HB H 1.36 0.01 1 73 311 8 ALA C C 177.90 0.01 1 74 311 8 ALA CA C 53.84 0.01 1 75 311 8 ALA CB C 18.71 0.01 1 76 311 8 ALA N N 123.40 0.01 1 77 312 9 TRP H H 7.27 0.01 1 78 312 9 TRP HA H 4.36 0.01 1 79 312 9 TRP HB2 H 3.15 0.01 1 80 312 9 TRP HB3 H 3.32 0.01 1 81 312 9 TRP HD1 H 7.26 0.01 1 82 312 9 TRP HE1 H 10.29 0.01 1 83 312 9 TRP HE3 H 7.52 0.01 1 84 312 9 TRP HZ2 H 7.49 0.01 1 85 312 9 TRP HZ3 H 7.10 0.01 1 86 312 9 TRP HH2 H 7.26 0.01 1 87 312 9 TRP C C 175.88 0.01 1 88 312 9 TRP CA C 56.48 0.01 1 89 312 9 TRP CB C 28.76 0.01 1 90 312 9 TRP N N 114.77 0.01 1 91 312 9 TRP NE1 N 130.30 0.01 1 92 313 10 ALA H H 7.51 0.01 1 93 313 10 ALA HA H 4.27 0.01 1 94 313 10 ALA HB H 1.06 0.01 1 95 313 10 ALA C C 176.73 0.01 1 96 313 10 ALA CA C 52.00 0.01 1 97 313 10 ALA CB C 19.36 0.01 1 98 313 10 ALA N N 124.90 0.01 1 99 314 11 ARG H H 7.86 0.01 1 100 314 11 ARG HA H 4.48 0.01 1 101 314 11 ARG HB2 H 1.87 0.01 1 102 314 11 ARG HB3 H 1.72 0.01 1 103 314 11 ARG HG2 H 1.72 0.01 1 104 314 11 ARG HG3 H 1.72 0.01 1 105 314 11 ARG HD2 H 3.16 0.01 1 106 314 11 ARG HD3 H 3.16 0.01 1 107 314 11 ARG HE H 7.29 0.01 1 108 314 11 ARG CA C 54.10 0.01 1 109 314 11 ARG CB C 30.50 0.01 1 110 314 11 ARG N N 120.70 0.01 1 111 315 12 PRO HA H 4.40 0.01 1 112 315 12 PRO HB2 H 1.86 0.01 1 113 315 12 PRO HB3 H 2.26 0.01 1 114 315 12 PRO HG2 H 2.00 0.01 1 115 315 12 PRO HG3 H 2.00 0.01 1 116 315 12 PRO HD2 H 3.78 0.01 1 117 315 12 PRO HD3 H 3.66 0.01 1 118 315 12 PRO C C 176.50 0.01 1 119 315 12 PRO CA C 63.70 0.01 1 120 315 12 PRO CB C 31.94 0.01 1 121 315 12 PRO CG C 27.12 0.01 1 122 315 12 PRO CD C 50.49 0.01 1 123 315 12 PRO N N 135.96 0.01 1 124 316 13 ASP H H 8.31 0.01 1 125 316 13 ASP HA H 4.52 0.01 1 126 316 13 ASP HB2 H 2.66 0.01 1 127 316 13 ASP HB3 H 2.66 0.01 1 128 316 13 ASP C C 175.51 0.01 1 129 316 13 ASP CA C 53.95 0.01 1 130 316 13 ASP CB C 40.37 0.01 1 131 316 13 ASP N N 118.00 0.01 1 132 317 14 TYR H H 7.84 0.01 1 133 317 14 TYR HA H 4.50 0.01 1 134 317 14 TYR HB2 H 2.94 0.01 1 135 317 14 TYR HB3 H 3.04 0.01 1 136 317 14 TYR HD1 H 7.09 0.01 1 137 317 14 TYR HD2 H 7.09 0.01 1 138 317 14 TYR HE1 H 6.80 0.01 1 139 317 14 TYR HE2 H 6.80 0.01 1 140 317 14 TYR C C 174.74 0.01 1 141 317 14 TYR CA C 58.04 0.01 1 142 317 14 TYR CB C 39.01 0.01 1 143 317 14 TYR N N 120.59 0.01 1 144 318 15 ASN H H 8.17 0.01 1 145 318 15 ASN HA H 4.92 0.01 1 146 318 15 ASN HB2 H 2.51 0.01 1 147 318 15 ASN HB3 H 2.65 0.01 1 148 318 15 ASN HD21 H 7.49 0.01 1 149 318 15 ASN HD22 H 6.83 0.01 1 150 318 15 ASN CA C 50.82 0.01 1 151 318 15 ASN CB C 39.40 0.01 1 152 318 15 ASN N N 123.93 0.01 1 153 318 15 ASN ND2 N 113.20 0.01 1 154 319 16 PRO HA H 4.50 0.01 1 155 319 16 PRO HB2 H 1.93 0.01 1 156 319 16 PRO HB3 H 2.27 0.01 1 157 319 16 PRO HG2 H 2.00 0.01 1 158 319 16 PRO HG3 H 2.00 0.01 1 159 319 16 PRO HD2 H 3.59 0.01 1 160 319 16 PRO HD3 H 3.39 0.01 1 161 319 16 PRO CA C 61.26 0.01 1 162 319 16 PRO CB C 30.70 0.01 1 163 319 16 PRO CG C 26.80 0.01 1 164 319 16 PRO CD C 50.39 0.01 1 165 320 17 PRO HA H 4.39 0.01 1 166 320 17 PRO HB2 H 1.88 0.01 1 167 320 17 PRO HB3 H 2.27 0.01 1 168 320 17 PRO HG2 H 2.04 0.01 1 169 320 17 PRO HG3 H 2.04 0.01 1 170 320 17 PRO HD2 H 3.79 0.01 1 171 320 17 PRO HD3 H 3.65 0.01 1 172 320 17 PRO C C 176.62 0.01 1 173 320 17 PRO CA C 62.70 0.01 1 174 320 17 PRO CB C 31.95 0.01 1 175 320 17 PRO CG C 27.07 0.01 1 176 320 17 PRO CD C 50.36 0.01 1 177 320 17 PRO N N 134.68 0.01 1 178 321 18 LEU H H 8.27 0.01 1 179 321 18 LEU HA H 4.32 0.01 1 180 321 18 LEU HB2 H 1.60 0.01 1 181 321 18 LEU HB3 H 1.60 0.01 1 182 321 18 LEU HD1 H 0.88 0.01 1 183 321 18 LEU HD2 H 0.88 0.01 1 184 321 18 LEU C C 177.15 0.01 1 185 321 18 LEU CA C 55.21 0.01 1 186 321 18 LEU CB C 41.48 0.01 1 187 321 18 LEU N N 122.60 0.01 1 188 322 19 VAL H H 8.12 0.01 1 189 322 19 VAL HA H 4.14 0.01 1 190 322 19 VAL HB H 2.06 0.01 1 191 322 19 VAL HG1 H 0.93 0.01 1 192 322 19 VAL HG2 H 0.93 0.01 1 193 322 19 VAL C C 175.10 0.01 1 194 322 19 VAL CA C 62.21 0.01 1 195 322 19 VAL CB C 32.87 0.01 1 196 322 19 VAL N N 122.21 0.01 1 197 323 20 GLU H H 7.86 0.01 1 198 323 20 GLU HA H 4.14 0.01 1 199 323 20 GLU HB2 H 1.89 0.01 1 200 323 20 GLU HB3 H 2.02 0.01 1 201 323 20 GLU HG2 H 2.17 0.01 1 202 323 20 GLU HG3 H 2.17 0.01 1 203 323 20 GLU C C 180.67 0.01 1 204 323 20 GLU CA C 57.74 0.01 1 205 323 20 GLU CB C 30.84 0.01 1 206 323 20 GLU N N 129.37 0.01 1 stop_ save_