data_27255 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hydrogen exchange rate of human galectin-1 in apo and lactose-bound form ; _BMRB_accession_number 27255 _BMRB_flat_file_name bmr27255.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" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-17 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27256 'Galactin-7 in apo form' 27257 'Galactin-8 NTD 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-1 in apo form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'galectin-1 in apo form' $galectin-1 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-1 in lactose-bound form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label galectin-1 $galectin-1 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-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common galectin-1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; ASGLVASNLNLKPGECLRVR GEVAPDAKSFVLNLGKDSNN LCLHFNPRFNAHGDANTIVC NSKDDGAWGTEQREAVFPFQ PGSVAEVCITFDQANLTVKL PDGYEFKFPNRLNLEAINYM AADGDFKIKCVAFD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 GLY 4 LEU 5 VAL 6 ALA 7 SER 8 ASN 9 LEU 10 ASN 11 LEU 12 LYS 13 PRO 14 GLY 15 GLU 16 CYS 17 LEU 18 ARG 19 VAL 20 ARG 21 GLY 22 GLU 23 VAL 24 ALA 25 PRO 26 ASP 27 ALA 28 LYS 29 SER 30 PHE 31 VAL 32 LEU 33 ASN 34 LEU 35 GLY 36 LYS 37 ASP 38 SER 39 ASN 40 ASN 41 LEU 42 CYS 43 LEU 44 HIS 45 PHE 46 ASN 47 PRO 48 ARG 49 PHE 50 ASN 51 ALA 52 HIS 53 GLY 54 ASP 55 ALA 56 ASN 57 THR 58 ILE 59 VAL 60 CYS 61 ASN 62 SER 63 LYS 64 ASP 65 ASP 66 GLY 67 ALA 68 TRP 69 GLY 70 THR 71 GLU 72 GLN 73 ARG 74 GLU 75 ALA 76 VAL 77 PHE 78 PRO 79 PHE 80 GLN 81 PRO 82 GLY 83 SER 84 VAL 85 ALA 86 GLU 87 VAL 88 CYS 89 ILE 90 THR 91 PHE 92 ASP 93 GLN 94 ALA 95 ASN 96 LEU 97 THR 98 VAL 99 LYS 100 LEU 101 PRO 102 ASP 103 GLY 104 TYR 105 GLU 106 PHE 107 LYS 108 PHE 109 PRO 110 ASN 111 ARG 112 LEU 113 ASN 114 LEU 115 GLU 116 ALA 117 ILE 118 ASN 119 TYR 120 MET 121 ALA 122 ALA 123 ASP 124 GLY 125 ASP 126 PHE 127 LYS 128 ILE 129 LYS 130 CYS 131 VAL 132 ALA 133 PHE 134 ASP 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-1 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-1 '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-1 200 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-1 200 uM '[U-100% 15N]' $entity_LAT 8.5 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-1 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 5 VAL H 0.06567 . . . 9 LEU H 0.305 . . . 11 LEU H 0.05207 . . . 17 LEU H 0.0009867 . . . 18 ARG H 0.001083 . . . 19 VAL H 0.03322 . . . 21 GLY H 0.0006873 . . . 22 GLU H 0.01575 . . . 23 VAL H 0.06502 . . . 30 PHE H 0.1127 . . . 31 VAL H 0.006678 . . . 33 ASN H 0.03678 . . . 34 LEU H 0.00147 . . . 35 GLY H 0.002866 . . . 36 LYS H 0.002613 . . . 37 ASP H 0.0131 . . . 41 LEU H 0.02705 . . . 42 CYS H 0.004741 . . . 43 LEU H 0 . . . 44 HIS H 0.01334 . . . 45 PHE H 0.005285 . . . 46 ASN H 0.03098 . . . 48 ARG H 0.001027 . . . 49 PHE H 0.03356 . . . 54 ASP H 0.0767 . . . 55 ALA H 0.02054 . . . 59 VAL H 0.00347 . . . 60 CYS H 0.03967 . . . 61 ASN H 0.004992 . . . 62 SER H 0.001812 . . . 63 LYS H 0.02146 . . . 69 GLY H 0.14 . . . 71 GLU H 0.0002092 . . . 72 GLN H 0.06181 . . . 73 ARG H 0.08865 . . . 79 PHE H 0.1289 . . . 85 ALA H 0.0323 . . . 86 GLU H 0.1118 . . . 87 VAL H 0 . . . 88 CYS H 0.00005786 . . . 89 ILE H 1.931E-07 . . . 90 THR H 0.01246 . . . 91 PHE H 0.1383 . . . 92 ASP H 0.03191 . . . 96 LEU H 0.002106 . . . 97 THR H 0.03177 . . . 98 VAL H 1.155E-07 . . . 100 LEU H 0.0005611 . . . 106 PHE H 4.264E-07 . . . 108 PHE H 0.0005617 . . . 115 GLU H 0.06657 . . . 117 ILE H 0.008243 . . . 119 TYR H 0.0004131 . . . 120 MET H 0.01045 . . . 121 ALA H 0.000000293 . . . 122 ALA H 0.08042 . . . 123 ASP H 0.03262 . . . 125 ASP H 1.519E-07 . . . 126 PHE H 0.05379 . . . 127 LYS H 0.002882 . . . 128 ILE H 0.02165 . . . 129 LYS H 0 . . . 130 CYS H 0.1499 . . . 132 ALA H 0.02973 . . . 133 PHE H 0.09093 . . . 134 ASP H 0.09515 . . . 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-1 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 SER H 0.0206 . . . 5 VAL H 0.001425 . . . 11 LEU H 0.1058 . . . 17 LEU H 0.01795 . . . 18 ARG H 0.002203 . . . 19 VAL H 0.01585 . . . 21 GLY H 0.001925 . . . 22 GLU H 0.02226 . . . 23 VAL H 0.09854 . . . 31 VAL H 0.01398 . . . 32 LEU H 0.03961 . . . 33 ASN H 0.005055 . . . 34 LEU H 0.002191 . . . 35 GLY H 0.0641 . . . 36 LYS H 0.00838 . . . 37 ASP H 0.02258 . . . 41 LEU H 0.009654 . . . 42 CYS H 0.007625 . . . 43 LEU H 0 . . . 44 HIS H 0.1266 . . . 45 PHE H 0.002702 . . . 46 ASN H 0.001214 . . . 48 ARG H 0.01401 . . . 49 PHE H 0.05142 . . . 54 ASP H 0.07712 . . . 55 ALA H 0.141 . . . 59 VAL H 0.003276 . . . 60 CYS H 0.001568 . . . 61 ASN H 0.007625 . . . 62 SER H 0.001247 . . . 63 LYS H 0.005034 . . . 68 TRP H 0.02208 . . . 69 GLY H 0.003867 . . . 70 THR H 0.02095 . . . 71 GLU H 0.5367 . . . 72 GLN H 0.0008538 . . . 79 PHE H 0.0681 . . . 85 ALA H 0.0268 . . . 87 VAL H 0.009076 . . . 88 CYS H 0.002743 . . . 89 ILE H 0.004271 . . . 90 THR H 0.01461 . . . 91 PHE H 0.1411 . . . 92 ASP H 0.1174 . . . 96 LEU H 0.001833 . . . 97 THR H 0.003802 . . . 98 VAL H 0.006419 . . . 100 LEU H 0.01546 . . . 106 PHE H 0.003441 . . . 108 PHE H 0.002207 . . . 110 ASN H 0.01912 . . . 112 LEU H 0.006282 . . . 119 TYR H 0.001482 . . . 120 MET H 0.01309 . . . 121 ALA H 0.01647 . . . 122 ALA H 0.0896 . . . 123 ASP H 0.02657 . . . 125 ASP H 0.02382 . . . 126 PHE H 0.03847 . . . 127 LYS H 0.002639 . . . 128 ILE H 0.02016 . . . 129 LYS H 0.1679 . . . 130 CYS H 0.06687 . . . 132 ALA H 0.03437 . . . 133 PHE H 0.1171 . . . 134 ASP H 0.1167 . . . stop_ save_