data_27257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hydrogen exchange rate of human galectin-8 NTD in apo and lactose-bound form ; _BMRB_accession_number 27257 _BMRB_flat_file_name bmr27257.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" 138 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' 27258 'Galactin-8 CTD 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 NTD in apo form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'galectin-8 NTD in apo form' $galectin-8_NTD 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 NTD in lactose-bound form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label galectin-8_NTD $galectin-8_NTD 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_NTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common galectin-8_NTD _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 155 _Mol_residue_sequence ; MMLSLNNLQNIIYNPVIPFV GTIPDQLDPGTLIVIRGHVP SDADRFQVDLQNGSSMKPRA DVAFHFNPRFKRAGCIVCNT LINEKWGREEITYDTPFKRE KSFEIVIMVLKDKFQVAVNG KHTLLYGHRIGPEKIDTLGI YGKVNIHSIGFSFSS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 MET 3 LEU 4 SER 5 LEU 6 ASN 7 ASN 8 LEU 9 GLN 10 ASN 11 ILE 12 ILE 13 TYR 14 ASN 15 PRO 16 VAL 17 ILE 18 PRO 19 PHE 20 VAL 21 GLY 22 THR 23 ILE 24 PRO 25 ASP 26 GLN 27 LEU 28 ASP 29 PRO 30 GLY 31 THR 32 LEU 33 ILE 34 VAL 35 ILE 36 ARG 37 GLY 38 HIS 39 VAL 40 PRO 41 SER 42 ASP 43 ALA 44 ASP 45 ARG 46 PHE 47 GLN 48 VAL 49 ASP 50 LEU 51 GLN 52 ASN 53 GLY 54 SER 55 SER 56 MET 57 LYS 58 PRO 59 ARG 60 ALA 61 ASP 62 VAL 63 ALA 64 PHE 65 HIS 66 PHE 67 ASN 68 PRO 69 ARG 70 PHE 71 LYS 72 ARG 73 ALA 74 GLY 75 CYS 76 ILE 77 VAL 78 CYS 79 ASN 80 THR 81 LEU 82 ILE 83 ASN 84 GLU 85 LYS 86 TRP 87 GLY 88 ARG 89 GLU 90 GLU 91 ILE 92 THR 93 TYR 94 ASP 95 THR 96 PRO 97 PHE 98 LYS 99 ARG 100 GLU 101 LYS 102 SER 103 PHE 104 GLU 105 ILE 106 VAL 107 ILE 108 MET 109 VAL 110 LEU 111 LYS 112 ASP 113 LYS 114 PHE 115 GLN 116 VAL 117 ALA 118 VAL 119 ASN 120 GLY 121 LYS 122 HIS 123 THR 124 LEU 125 LEU 126 TYR 127 GLY 128 HIS 129 ARG 130 ILE 131 GLY 132 PRO 133 GLU 134 LYS 135 ILE 136 ASP 137 THR 138 LEU 139 GLY 140 ILE 141 TYR 142 GLY 143 LYS 144 VAL 145 ASN 146 ILE 147 HIS 148 SER 149 ILE 150 GLY 151 PHE 152 SER 153 PHE 154 SER 155 SER 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_NTD 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_NTD '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_NTD 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_NTD 200 uM '[U-100% 15N]' $entity_LAT 2.4 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 NTD 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 4 SER H 0.04145 . . . 7 ASN H 0.0006637 . . . 19 PHE H 0.001857 . . . 23 ILE H 0.005512 . . . 28 ASP H 0.1323 . . . 31 THR H 0.01077 . . . 32 LEU H 0.0002153 . . . 33 ILE H 0.0003622 . . . 34 VAL H 5.604E-08 . . . 35 ILE H 0.0007072 . . . 36 ARG H 0.005198 . . . 46 PHE H 0.001082 . . . 48 VAL H 0.1183 . . . 50 LEU H 4.337E-08 . . . 51 GLN H 4.362E-08 . . . 52 ASN H 0.02547 . . . 56 MET H 4.21E-08 . . . 57 LYS H 0.04213 . . . 61 ASP H 0.04998 . . . 62 VAL H 0.0001311 . . . 63 ALA H 0.000856 . . . 64 PHE H 0.0002089 . . . 66 PHE H 0.1846 . . . 67 ASN H 0.0006315 . . . 70 PHE H 0.107 . . . 71 LYS H 5.864E-08 . . . 75 CYS H 0.001055 . . . 76 ILE H 0.0009892 . . . 77 VAL H 0.0006037 . . . 78 CYS H 0.0006089 . . . 81 LEU H 0.0006245 . . . 82 ILE H 0.001146 . . . 85 LYS H 0.02104 . . . 87 GLY H 0.04944 . . . 90 GLU H 0.04734 . . . 94 ASP H 0.003108 . . . 103 PHE H 9.172E-08 . . . 105 ILE H 0 . . . 106 VAL H 4.22E-08 . . . 107 ILE H 0.05486 . . . 108 MET H 5.47E-08 . . . 109 VAL H 2.161E-08 . . . 110 LEU H 0.0008631 . . . 111 LYS H 0.001573 . . . 112 ASP H 0 . . . 114 PHE H 4.03E-08 . . . 115 GLN H 0.0008079 . . . 116 VAL H 7.17E-08 . . . 117 ALA H 5.82E-08 . . . 118 VAL H 0.004972 . . . 122 HIS H 0.04554 . . . 123 THR H 0.003136 . . . 124 LEU H 0.02451 . . . 126 TYR H 0.0003909 . . . 128 HIS H 0.05491 . . . 130 ILE H 0.0004709 . . . 135 ILE H 0.01099 . . . 137 THR H 0 . . . 138 LEU H 4.097E-08 . . . 139 GLY H 0 . . . 140 ILE H 1.057E-08 . . . 141 TYR H 4.275E-08 . . . 143 LYS H 1.305E-07 . . . 144 VAL H 0.004305 . . . 145 ASN H 0.1362 . . . 146 ILE H 0.004275 . . . 147 HIS H 0.0005895 . . . 153 PHE H 0.00162 . . . 154 SER H 0.1103 . . . 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 NTD 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 4 SER H 0.04284 . . . 11 ILE H 0.1287 . . . 19 PHE H 0.001593 . . . 22 THR H 0.01525 . . . 23 ILE H 0.007822 . . . 28 ASP H 0.1483 . . . 31 THR H 0.01255 . . . 32 LEU H 0.0005936 . . . 33 ILE H 0.887 . . . 34 VAL H 0.01416 . . . 35 ILE H 0.000543 . . . 36 ARG H 0.007894 . . . 48 VAL H 0.0006767 . . . 50 LEU H 0.03147 . . . 51 GLN H 0.1914 . . . 52 ASN H 0.1138 . . . 56 MET H 0.03135 . . . 57 LYS H 0.04504 . . . 61 ASP H 0.04572 . . . 62 VAL H 1.202E-07 . . . 63 ALA H 0.0004071 . . . 64 PHE H 0 . . . 66 PHE H 0 . . . 70 PHE H 0.03629 . . . 71 LYS H 8.525E-08 . . . 75 CYS H 0.0939 . . . 76 ILE H 0.0004705 . . . 77 VAL H 3.133E-07 . . . 78 CYS H 4.854E-08 . . . 81 LEU H 7.411E-07 . . . 82 ILE H 0.001229 . . . 85 LYS H 0.008395 . . . 86 TRP H 0.000409 . . . 87 GLY H 0.01862 . . . 90 GLU H 0.003928 . . . 94 ASP H 0.001619 . . . 98 LYS H 0.8089 . . . 103 PHE H 0.00006216 . . . 105 ILE H 0 . . . 106 VAL H 0.02373 . . . 107 ILE H 0.9789 . . . 108 MET H 0 . . . 109 VAL H 0.000001818 . . . 110 LEU H 0.001172 . . . 111 LYS H 0.0004189 . . . 112 ASP H 0.02497 . . . 114 PHE H 0.05724 . . . 115 GLN H 1.612E-07 . . . 116 VAL H 7.36E-08 . . . 117 ALA H 3.099E-07 . . . 118 VAL H 0.006152 . . . 122 HIS H 0.0426 . . . 123 THR H 0.001619 . . . 124 LEU H 0.02462 . . . 126 TYR H 0.00009229 . . . 128 HIS H 0.03409 . . . 130 ILE H 0.0003724 . . . 135 ILE H 0.01014 . . . 137 THR H 0 . . . 138 LEU H 0 . . . 139 GLY H 0.03437 . . . 140 ILE H 0 . . . 141 TYR H 0.008272 . . . 143 LYS H 1.236E-07 . . . 145 ASN H 0.2448 . . . 146 ILE H 4.048E-07 . . . 147 HIS H 0.00003035 . . . 151 PHE H 0.008395 . . . 153 PHE H 0.0004189 . . . stop_ save_