data_25548 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; structure of a peptide ; _BMRB_accession_number 25548 _BMRB_flat_file_name bmr25548.str _Entry_type original _Submission_date 2015-03-23 _Accession_date 2015-04-03 _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 Heddi Brahim . . 2 Cheong 'Vee Vee' V.V. . 3 Martadinata Herry . . 4 Phan 'Anh Tuan' A.T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 107 "13C chemical shifts" 77 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-25 update BMRB 'update entry citation' 2015-07-27 original author 'original release' stop_ _Original_release_date 2015-07-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Insights into G-quadruplex specific recognition by the DEAH-box helicase RHAU: Solution structure of a peptide-quadruplex complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26195789 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Heddi Brahim . . 2 Cheong 'Vee Vee' V.V. . 3 Martadinata Herry . . 4 Phan 'Anh Tuan' A.T. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 112 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9608 _Page_last 9613 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DHX36 _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 2360.817 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; SMHPGHLKGREIGMWYAKKQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 MET 3 3 HIS 4 4 PRO 5 5 GLY 6 6 HIS 7 7 LEU 8 8 LYS 9 9 GLY 10 10 ARG 11 11 GLU 12 12 ILE 13 13 GLY 14 14 MET 15 15 TRP 16 16 TYR 17 17 ALA 18 18 LYS 19 19 LYS 20 20 GLN 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 $entity Human 9606 Eukaryota Metazoa Homo sapiens 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 . 'pET32 Ek/LIC' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.1 1 '[U-100% 13C; U-100% 15N]' 'potassium chloride' . mM 10 70 'natural abundance' 'potassium phosphate' . mM 10 20 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . 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 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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 'ionic strength' 90 . mM pH 6.5 . pH pressure 1 . atm temperature 288 . 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 protons' ppm 0.00 na indirect . . . 0.251449530 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D H(CCO)NH' 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 2 2 MET HA H 4.275 0.000 . 2 2 2 MET HB2 H 1.755 0.000 . 3 2 2 MET HB3 H 1.755 0.000 . 4 2 2 MET HG2 H 2.306 0.000 . 5 2 2 MET HG3 H 2.288 0.000 . 6 2 2 MET C C 175.533 0.000 . 7 2 2 MET CA C 57.589 0.037 . 8 2 2 MET CB C 35.224 0.235 . 9 2 2 MET CG C 33.982 0.026 . 10 3 3 HIS H H 8.147 0.002 . 11 3 3 HIS CA C 56.245 0.000 . 12 3 3 HIS CB C 31.960 0.000 . 13 3 3 HIS N N 121.993 0.014 . 14 4 4 PRO HA H 4.138 0.000 . 15 4 4 PRO HB2 H 1.655 0.000 . 16 4 4 PRO HB3 H 2.038 0.000 . 17 4 4 PRO HG2 H 1.724 0.000 . 18 4 4 PRO HG3 H 1.724 0.000 . 19 4 4 PRO HD2 H 3.285 0.000 . 20 4 4 PRO HD3 H 2.959 0.000 . 21 4 4 PRO C C 177.913 0.000 . 22 4 4 PRO CA C 65.714 0.048 . 23 4 4 PRO CB C 34.256 0.125 . 24 4 4 PRO CG C 29.635 0.011 . 25 4 4 PRO CD C 52.592 0.061 . 26 5 5 GLY H H 8.649 0.001 . 27 5 5 GLY HA2 H 3.733 0.000 . 28 5 5 GLY HA3 H 3.733 0.000 . 29 5 5 GLY C C 174.775 0.000 . 30 5 5 GLY CA C 47.686 0.038 . 31 5 5 GLY N N 109.568 0.010 . 32 6 6 HIS H H 8.192 0.002 . 33 6 6 HIS HA H 4.405 0.000 . 34 6 6 HIS HB2 H 2.895 0.000 . 35 6 6 HIS HB3 H 2.895 0.000 . 36 6 6 HIS HD1 H 7.750 0.000 . 37 6 6 HIS HE1 H 6.825 0.000 . 38 6 6 HIS C C 175.517 0.000 . 39 6 6 HIS CA C 58.447 0.092 . 40 6 6 HIS CB C 32.588 0.088 . 41 6 6 HIS CE1 C 135.505 0.000 . 42 6 6 HIS N N 121.370 0.007 . 43 7 7 LEU H H 7.787 0.002 . 44 7 7 LEU HA H 4.072 0.000 . 45 7 7 LEU HB2 H 1.203 0.000 . 46 7 7 LEU HB3 H 1.360 0.000 . 47 7 7 LEU HG H 1.146 0.000 . 48 7 7 LEU HD1 H 0.619 0.000 . 49 7 7 LEU HD2 H 0.564 0.000 . 50 7 7 LEU C C 177.062 0.000 . 51 7 7 LEU CA C 57.159 0.039 . 52 7 7 LEU CB C 44.346 0.056 . 53 7 7 LEU CG C 28.970 0.005 . 54 7 7 LEU CD1 C 27.465 0.182 . 55 7 7 LEU CD2 C 25.279 0.137 . 56 7 7 LEU N N 122.760 0.013 . 57 8 8 LYS H H 8.262 0.002 . 58 8 8 LYS HA H 4.110 0.000 . 59 8 8 LYS HB2 H 1.586 0.000 . 60 8 8 LYS HB3 H 1.586 0.000 . 61 8 8 LYS HG2 H 1.219 0.000 . 62 8 8 LYS HG3 H 1.219 0.000 . 63 8 8 LYS HD2 H 1.474 0.000 . 64 8 8 LYS HD3 H 1.474 0.000 . 65 8 8 LYS HE2 H 2.763 0.000 . 66 8 8 LYS HE3 H 2.763 0.000 . 67 8 8 LYS C C 177.223 0.000 . 68 8 8 LYS CA C 58.360 0.076 . 69 8 8 LYS CB C 35.454 0.096 . 70 8 8 LYS CG C 26.925 0.066 . 71 8 8 LYS CD C 31.150 0.013 . 72 8 8 LYS CE C 44.340 0.017 . 73 8 8 LYS N N 121.567 0.016 . 74 9 9 GLY H H 8.415 0.002 . 75 9 9 GLY HA2 H 3.693 0.000 . 76 9 9 GLY HA3 H 3.693 0.000 . 77 9 9 GLY C C 174.269 0.000 . 78 9 9 GLY CA C 47.678 0.101 . 79 9 9 GLY N N 110.184 0.017 . 80 10 10 ARG H H 7.911 0.002 . 81 10 10 ARG HA H 4.072 0.000 . 82 10 10 ARG HB2 H 1.629 0.000 . 83 10 10 ARG HB3 H 1.629 0.000 . 84 10 10 ARG HG2 H 1.376 0.000 . 85 10 10 ARG HG3 H 1.376 0.000 . 86 10 10 ARG HD2 H 2.907 0.000 . 87 10 10 ARG HD3 H 2.907 0.000 . 88 10 10 ARG C C 176.625 0.000 . 89 10 10 ARG CA C 58.519 0.093 . 90 10 10 ARG CB C 32.665 0.094 . 91 10 10 ARG CG C 29.316 0.089 . 92 10 10 ARG CD C 45.468 0.069 . 93 10 10 ARG N N 118.255 0.015 . 94 11 11 GLU H H 8.288 0.002 . 95 11 11 GLU HA H 4.021 0.000 . 96 11 11 GLU HB2 H 1.782 0.000 . 97 11 11 GLU HB3 H 1.816 0.000 . 98 11 11 GLU HG2 H 2.088 0.000 . 99 11 11 GLU HG3 H 2.039 0.000 . 100 11 11 GLU C C 177.107 0.000 . 101 11 11 GLU CA C 59.045 0.058 . 102 11 11 GLU CB C 32.094 0.061 . 103 11 11 GLU CG C 38.470 0.013 . 104 11 11 GLU N N 120.928 0.012 . 105 12 12 ILE H H 7.881 0.002 . 106 12 12 ILE HA H 3.763 0.000 . 107 12 12 ILE HB H 1.616 0.000 . 108 12 12 ILE HG13 H 0.808 0.000 . 109 12 12 ILE C C 176.972 0.000 . 110 12 12 ILE CA C 64.453 0.046 . 111 12 12 ILE CB C 40.467 0.049 . 112 12 12 ILE CG1 C 30.189 0.225 . 113 12 12 ILE CG2 C 19.591 0.061 . 114 12 12 ILE CD1 C 15.422 0.001 . 115 12 12 ILE N N 121.246 0.019 . 116 13 13 GLY H H 8.155 0.002 . 117 13 13 GLY HA2 H 3.693 0.000 . 118 13 13 GLY HA3 H 3.693 0.000 . 119 13 13 GLY C C 174.855 0.000 . 120 13 13 GLY CA C 47.788 0.065 . 121 13 13 GLY N N 111.012 0.012 . 122 14 14 MET H H 7.833 0.002 . 123 14 14 MET HA H 4.151 0.000 . 124 14 14 MET HB2 H 2.237 0.000 . 125 14 14 MET HB3 H 2.237 0.000 . 126 14 14 MET HG2 H 2.190 0.000 . 127 14 14 MET HG3 H 2.190 0.000 . 128 14 14 MET C C 176.375 0.000 . 129 14 14 MET CA C 58.087 0.045 . 130 14 14 MET CB C 34.595 0.067 . 131 14 14 MET CG C 33.756 0.214 . 132 14 14 MET N N 119.414 0.018 . 133 15 15 TRP H H 7.870 0.002 . 134 15 15 TRP HA H 4.236 0.000 . 135 15 15 TRP HB2 H 2.969 0.000 . 136 15 15 TRP HB3 H 2.991 0.000 . 137 15 15 TRP HD1 H 6.901 0.000 . 138 15 15 TRP HE3 H 7.242 0.000 . 139 15 15 TRP C C 176.189 0.000 . 140 15 15 TRP CA C 60.442 0.067 . 141 15 15 TRP CB C 31.399 0.061 . 142 15 15 TRP CD1 C 128.915 0.000 . 143 15 15 TRP CE3 C 116.730 0.000 . 144 15 15 TRP N N 121.827 0.014 . 145 16 16 TYR H H 7.369 0.002 . 146 16 16 TYR HA H 4.071 0.000 . 147 16 16 TYR HB2 H 2.538 0.000 . 148 16 16 TYR HB3 H 2.657 0.000 . 149 16 16 TYR HD1 H 6.802 0.000 . 150 16 16 TYR HD2 H 6.802 0.000 . 151 16 16 TYR HE1 H 6.592 0.000 . 152 16 16 TYR HE2 H 6.592 0.000 . 153 16 16 TYR C C 175.244 0.000 . 154 16 16 TYR CA C 60.102 0.025 . 155 16 16 TYR CB C 41.000 0.028 . 156 16 16 TYR N N 119.868 0.019 . 157 17 17 ALA H H 7.708 0.001 . 158 17 17 ALA HA H 3.917 0.000 . 159 17 17 ALA HB H 1.121 0.000 . 160 17 17 ALA C C 177.410 0.000 . 161 17 17 ALA CA C 54.594 0.038 . 162 17 17 ALA CB C 21.282 0.101 . 163 17 17 ALA N N 124.210 0.012 . 164 18 18 LYS H H 7.830 0.002 . 165 18 18 LYS HA H 4.019 0.000 . 166 18 18 LYS HB2 H 1.563 0.000 . 167 18 18 LYS HB3 H 1.563 0.000 . 168 18 18 LYS HG2 H 1.186 0.000 . 169 18 18 LYS HG3 H 1.186 0.000 . 170 18 18 LYS HD2 H 1.454 0.000 . 171 18 18 LYS HD3 H 1.454 0.000 . 172 18 18 LYS HE2 H 2.743 0.000 . 173 18 18 LYS HE3 H 2.743 0.000 . 174 18 18 LYS C C 176.438 0.000 . 175 18 18 LYS CA C 58.436 0.142 . 176 18 18 LYS CB C 35.150 0.069 . 177 18 18 LYS CG C 26.933 0.001 . 178 18 18 LYS CD C 31.249 0.000 . 179 18 18 LYS CE C 44.278 0.034 . 180 18 18 LYS N N 120.235 0.014 . 181 19 19 LYS H H 8.137 0.002 . 182 19 19 LYS HA H 4.031 0.000 . 183 19 19 LYS HB2 H 1.600 0.000 . 184 19 19 LYS HB3 H 1.600 0.000 . 185 19 19 LYS HG2 H 1.193 0.000 . 186 19 19 LYS HG3 H 1.193 0.000 . 187 19 19 LYS HD2 H 1.447 0.000 . 188 19 19 LYS HD3 H 1.447 0.000 . 189 19 19 LYS HE2 H 2.743 0.000 . 190 19 19 LYS HE3 H 2.743 0.000 . 191 19 19 LYS C C 175.744 0.000 . 192 19 19 LYS CA C 58.570 0.087 . 193 19 19 LYS CB C 34.929 0.022 . 194 19 19 LYS CG C 26.737 0.002 . 195 19 19 LYS CD C 31.166 0.055 . 196 19 19 LYS CE C 44.237 0.075 . 197 19 19 LYS N N 123.625 0.011 . 198 20 20 GLN H H 7.874 0.002 . 199 20 20 GLN CA C 59.535 0.000 . 200 20 20 GLN CB C 32.413 0.000 . 201 20 20 GLN N N 126.996 0.013 . stop_ save_