data_27258 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hydrogen exchange rate of human galectin-8 CTD in apo and lactose-bound form ; _BMRB_accession_number 27258 _BMRB_flat_file_name bmr27258.str _Entry_type original _Submission_date 2017-09-18 _Accession_date 2017-09-18 _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 Chien 'Chih-Ta Henry' . . 2 Hsu 'Shang-Te Danny' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count H_exch_rates 2 stop_ loop_ _Data_type _Data_type_count "H exchange rates" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27255 'Galactin-1 in apo form' 27256 'Galactin-7 in apo form' 27257 'Galactin-8 NTD in apo form' stop_ _Original_release_date 2017-09-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Lactose Binding Induces Opposing Dynamics Changes in Human Galectins Revealed by NMR-Based Hydrogen-Deuterium Exchange. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28813004 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chien 'Chih-Ta Henry' . . 2 Ho Meng-Ru . . 3 Lin Chung-Hung . . 4 Hsu 'Shang-Te Danny' . . stop_ _Journal_abbreviation Molecules _Journal_volume 22 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1357 _Page_last . _Year 2017 _Details . loop_ _Keyword Galectin HDX stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'galectin-8 CTD in apo form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'galectin-8 CTD in apo form' $galectin-8_CTD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ save_assembly_2 _Saveframe_category molecular_system _Mol_system_name 'galectin-8 CTD in lactose-bound form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label galectin-8_CTD $galectin-8_CTD ligand $entity_LAT 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_galectin-8_CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common galectin-8_CTD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MRLPFAARLNTPMGPGRTVV VKGEVNANAKSFNVDLLAGK SKDIALHLNPRLNIKAFVRN SFLQESWGEEERNITSFPFS PGMYFEMIIYCDVREFKVAV NGVHSLEYKHRFKELSSIDT LEINGDIHLLEVRSW ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 LEU 4 PRO 5 PHE 6 ALA 7 ALA 8 ARG 9 LEU 10 ASN 11 THR 12 PRO 13 MET 14 GLY 15 PRO 16 GLY 17 ARG 18 THR 19 VAL 20 VAL 21 VAL 22 LYS 23 GLY 24 GLU 25 VAL 26 ASN 27 ALA 28 ASN 29 ALA 30 LYS 31 SER 32 PHE 33 ASN 34 VAL 35 ASP 36 LEU 37 LEU 38 ALA 39 GLY 40 LYS 41 SER 42 LYS 43 ASP 44 ILE 45 ALA 46 LEU 47 HIS 48 LEU 49 ASN 50 PRO 51 ARG 52 LEU 53 ASN 54 ILE 55 LYS 56 ALA 57 PHE 58 VAL 59 ARG 60 ASN 61 SER 62 PHE 63 LEU 64 GLN 65 GLU 66 SER 67 TRP 68 GLY 69 GLU 70 GLU 71 GLU 72 ARG 73 ASN 74 ILE 75 THR 76 SER 77 PHE 78 PRO 79 PHE 80 SER 81 PRO 82 GLY 83 MET 84 TYR 85 PHE 86 GLU 87 MET 88 ILE 89 ILE 90 TYR 91 CYS 92 ASP 93 VAL 94 ARG 95 GLU 96 PHE 97 LYS 98 VAL 99 ALA 100 VAL 101 ASN 102 GLY 103 VAL 104 HIS 105 SER 106 LEU 107 GLU 108 TYR 109 LYS 110 HIS 111 ARG 112 PHE 113 LYS 114 GLU 115 LEU 116 SER 117 SER 118 ILE 119 ASP 120 THR 121 LEU 122 GLU 123 ILE 124 ASN 125 GLY 126 ASP 127 ILE 128 HIS 129 LEU 130 LEU 131 GLU 132 VAL 133 ARG 134 SER 135 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_LAT _Saveframe_category ligand _Mol_type "non-polymer (SACCHARIDE)" _Name_common BETA-LACTOSE _BMRB_code LAT _PDB_code LAT _Molecular_mass 342.296 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? O1' O1' O . 0 . ? O2' O2' O . 0 . ? O3' O3' O . 0 . ? O5' O5' O . 0 . ? O6' O6' O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H6'1 H6'1 H . 0 . ? H6'2 H6'2 H . 0 . ? HO1' HO1' H . 0 . ? HO2' HO2' H . 0 . ? HO3' HO3' H . 0 . ? HO6' HO6' H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 C4' ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING C1' C2' ? ? SING C1' O1' ? ? SING C1' O5' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' O2' ? ? SING C2' H2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING C5' C6' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C6' O6' ? ? SING C6' H6'1 ? ? SING C6' H6'2 ? ? SING O1' HO1' ? ? SING O2' HO2' ? ? SING O3' HO3' ? ? SING O6' HO6' ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $galectin-8_CTD Human 9606 Eukaryota Metazoa Homo sapiens 'human protein' 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 $galectin-8_CTD 'recombinant technology' . Escherichia coli . pET15b 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 $galectin-8_CTD 200 uM '[U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $galectin-8_CTD 200 uM '[U-100% 15N]' $entity_LAT 31.3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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 pH 7.4 . pH pressure 1 . atm temperature 310 . K stop_ save_ save_H_exch_rate_list_1 _Saveframe_category H_exchange_rates _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _H_exchange_rate_units min-1 _Mol_system_component_name 'galectin-8 CTD in apo form' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_rate_value _H_exchange_rate_min_value _H_exchange_rate_max_value _H_exchange_rate_value_error 2 ARG H 0.0332 . . . 7 ALA H 0.06892 . . . 17 ARG H 0.067 . . . 19 VAL H 1.534E-07 . . . 20 VAL H 0.0004278 . . . 21 VAL H 0.03158 . . . 22 LYS H 8.628E-08 . . . 23 GLY H 0.1075 . . . 24 GLU H 0.01141 . . . 25 VAL H 0.01007 . . . 32 PHE H 0.08268 . . . 33 ASN H 2.726E-07 . . . 34 VAL H 0.007597 . . . 35 ASP H 0.02383 . . . 36 LEU H 0.003198 . . . 37 LEU H 0.006228 . . . 38 ALA H 0.01262 . . . 43 ASP H 0.08788 . . . 44 ILE H 0.002316 . . . 45 ALA H 0.001204 . . . 46 LEU H 0.0001517 . . . 47 HIS H 0.002531 . . . 48 LEU H 0.0003407 . . . 49 ASN H 0.03638 . . . 51 ARG H 0.001664 . . . 52 LEU H 0.02593 . . . 56 ALA H 0.05356 . . . 58 VAL H 0.02643 . . . 59 ARG H 0.001648 . . . 60 ASN H 0.1747 . . . 62 PHE H 0.07871 . . . 69 GLU H 0.0003467 . . . 71 GLU H 0.04939 . . . 85 PHE H 1.282E-07 . . . 86 GLU H 0.1068 . . . 87 MET H 0.008611 . . . 88 ILE H 0.003219 . . . 89 ILE H 0.003097 . . . 90 TYR H 0.001466 . . . 91 CYS H 0.01494 . . . 92 ASP H 0.001096 . . . 96 PHE H 0.03425 . . . 97 LYS H 5.447E-07 . . . 98 VAL H 0.002395 . . . 99 ALA H 5.053E-07 . . . 108 TYR H 0.0002838 . . . 109 LYS H 1.775E-07 . . . 110 HIS H 0.001488 . . . 118 ILE H 0.03761 . . . 119 ASP H 0.07218 . . . 120 THR H 0.0004095 . . . 121 LEU H 0.0002776 . . . 122 GLU H 0.001671 . . . 123 ILE H 0.001349 . . . 124 ASN H 8.734E-08 . . . 127 ILE H 0.0003335 . . . 128 HIS H 0.001327 . . . 131 GLU H 0.01316 . . . 133 ARG H 0.002233 . . . stop_ save_ save_H_exch_rate_list_2 _Saveframe_category H_exchange_rates _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _H_exchange_rate_units min-1 _Mol_system_component_name 'galectin-8 CTD in apo form' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Atom_name _H_exchange_rate_value _H_exchange_rate_min_value _H_exchange_rate_max_value _H_exchange_rate_value_error 2 ARG H 0.00234 . . . 5 PHE H 0.01286 . . . 7 ALA H 0.00754 . . . 9 LEU H 0.01236 . . . 14 GLY H 0.03896 . . . 17 ARG H 0.005103 . . . 18 THR H 0.1755 . . . 19 VAL H 3.819E-08 . . . 20 VAL H 4.643E-08 . . . 21 VAL H 4.062E-08 . . . 22 LYS H 3.752E-08 . . . 23 GLY H 4.008E-08 . . . 24 GLU H 3.769E-08 . . . 25 VAL H 0.001147 . . . 27 ALA H 4.123E-08 . . . 32 PHE H 0.004228 . . . 33 ASN H 3.887E-08 . . . 34 VAL H 0 . . . 35 ASP H 0.000000182 . . . 36 LEU H 5.743E-08 . . . 37 LEU H 3.962E-08 . . . 38 ALA H 0.001381 . . . 39 GLY H 0.1864 . . . 43 ASP H 0.01203 . . . 44 ILE H 3.916E-08 . . . 45 ALA H 0.00004639 . . . 46 LEU H 8.929E-09 . . . 47 HIS H 0.0006772 . . . 48 LEU H 4.949E-08 . . . 49 ASN H 0.0006296 . . . 51 ARG H 3.883E-08 . . . 52 LEU H 0.0009784 . . . 55 LYS H 0.6179 . . . 56 ALA H 0.000606 . . . 58 VAL H 0.0001674 . . . 59 ARG H 0.0002156 . . . 61 SER H 0.002924 . . . 62 PHE H 0.0002207 . . . 63 LEU H 0.09803 . . . 64 GLN H 0.006681 . . . 68 GLY H 0.009041 . . . 71 GLU H 0.0004881 . . . 74 ILE H 0.0008619 . . . 83 MET H 0.0342 . . . 85 PHE H 5.386E-08 . . . 86 GLU H 0.0101 . . . 87 MET H 4.529E-08 . . . 88 ILE H 4.131E-08 . . . 89 ILE H 1.218E-08 . . . 90 TYR H 8.09E-08 . . . 91 CYS H 0.001216 . . . 92 ASP H 0.00003056 . . . 95 GLU H 0.2652 . . . 96 PHE H 4.074E-08 . . . 97 LYS H 4.887E-08 . . . 98 VAL H 0.009274 . . . 99 ALA H 5.545E-08 . . . 100 VAL H 0.0233 . . . 108 TYR H 4.311E-08 . . . 110 HIS H 0.00008524 . . . 111 ARG H 0.09229 . . . 112 PHE H 0.1587 . . . 113 LYS H 0.001373 . . . 115 LEU H 0.005394 . . . 119 ASP H 0.01126 . . . 120 THR H 0.0002538 . . . 121 LEU H 1.241E-08 . . . 122 GLU H 0.2218 . . . 123 ILE H 0.00005133 . . . 124 ASN H 3.826E-08 . . . 126 ASP H 0.08429 . . . 127 ILE H 1.591E-08 . . . 128 HIS H 0.0002464 . . . 131 GLU H 0.001404 . . . 133 ARG H 0.0002036 . . . 135 TRP H 0.1929 . . . stop_ save_