data_6909 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments for the Alpha-domain of Human Metallothionein-3 ; _BMRB_accession_number 6909 _BMRB_flat_file_name bmr6909.str _Entry_type original _Submission_date 2005-11-25 _Accession_date 2005-11-28 _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 Wang Hui . . 2 Zhang Qi . . 3 Cai Bin . . 4 Li Hongyan . . 5 Sze Kong-Hung . . 6 Huang Zhong-Xian . . 7 Wu Hou-Ming . . 8 Sun Hongzhe . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-06 original author . stop_ _Original_release_date 2007-02-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and dynamics of human metallothionein-3 (MT-3)' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16413543 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Hui . . 2 Zhang Qi . . 3 Cai Bin . . 4 Li Hongyan . . 5 Sze Kong-Hung . . 6 Huang Zhong-Xian . . 7 Wu Hou-Ming . . 8 Sun Hongzhe . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 580 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 795 _Page_last 800 _Year 2006 _Details . loop_ _Keyword Dynamics GIF Metallothionein-3 NMR Structures Zinc stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Metallothionein-3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Metallothionein-3' $human_Metallothionein-3 'Cadmium (II) ion, I' $CD 'Cadmium (II) ion, II' $CD 'Cadmium (II) ion, III' $CD 'Cadmium (II) ion, IV' $CD 'Cadmium (II) ion, V' $CD 'Cadmium (II) ion, VI' $CD 'Cadmium (II) ion, VII' $CD stop_ _System_molecular_weight 6927 _System_physical_state native _System_oligomer_state 'metal-bound protein' _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'Inhibits survival and neurite formation of cortical neurons in vitro; Binds zinc and copper(I)in brain; Metal storage protein' stop_ _Database_query_date . _Details 'human MT-3' save_ ######################## # Monomeric polymers # ######################## save_human_Metallothionein-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human MT-3' _Molecular_mass 6923 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'Inhibits survival and neurite formation of cortical neurons in vitro; Binds zinc and copper(I)in brain; Metal storage protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; MDPETCPCPSGGSCTCADSC KCEGCKCTSCKKSCCSCCPA ECEKCAKDCVCKGGEAAEAE AEKCSCCQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 PRO 4 GLU 5 THR 6 CYS 7 PRO 8 CYS 9 PRO 10 SER 11 GLY 12 GLY 13 SER 14 CYS 15 THR 16 CYS 17 ALA 18 ASP 19 SER 20 CYS 21 LYS 22 CYS 23 GLU 24 GLY 25 CYS 26 LYS 27 CYS 28 THR 29 SER 30 CYS 31 LYS 32 LYS 33 SER 34 CYS 35 CYS 36 SER 37 CYS 38 CYS 39 PRO 40 ALA 41 GLU 42 CYS 43 GLU 44 LYS 45 CYS 46 ALA 47 LYS 48 ASP 49 CYS 50 VAL 51 CYS 52 LYS 53 GLY 54 GLY 55 GLU 56 ALA 57 ALA 58 GLU 59 ALA 60 GLU 61 ALA 62 GLU 63 LYS 64 CYS 65 SER 66 CYS 67 CYS 68 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CD _Saveframe_category ligand _Mol_type non-polymer _Name_common "CD (CADMIUM ION)" _BMRB_code . _PDB_code CD _Molecular_mass 112.411 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 30 12:08:08 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD CD CD . 2 . ? 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 $human_Metallothionein-3 Human 9606 Eukaryota Metazoa Saccharomyces '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_type _Vector_name $human_Metallothionein-3 'recombinant technology' E.coli Escherichia coli BL21 plasmid pGEX4T2 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 $human_Metallothionein-3 2 mM 1 3 [U-15N] 'Phosphate Na' 15 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version 3.0 loop_ _Task 'peak assignments' 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_15N-decoupled_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_15N-decoupled_TOCSY _Sample_label $sample_1 save_ save_2D_15N-decoupled_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_15N-decoupled_NOESY _Sample_label $sample_1 save_ save_3D_1H-1H-15N-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_1H-1H-15N-TOCSY _Sample_label $sample_1 save_ save_3D_1H-1H-15N-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_1H-1H-15N-NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 Water H 1 protons ppm 4.77 internal direct . . . 1.0 Water N 15 protons ppm 4.77 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 2D_1H-15N_HSQC 2D_15N-decoupled_TOCSY 2D_15N-decoupled_NOESY 3D_1H-1H-15N-TOCSY 3D_1H-1H-15N-NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Human Metallothionein-3' _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 32 32 LYS H H 8.429 0.002 1 2 32 32 LYS HA H 4.447 0.002 1 3 32 32 LYS HB2 H 1.852 0.001 2 4 32 32 LYS HB3 H 1.747 0.001 2 5 32 32 LYS HG2 H 1.469 0.001 1 6 32 32 LYS HG3 H 1.469 0.001 1 7 32 32 LYS HD2 H 1.672 0.001 2 8 32 32 LYS HD3 H 1.727 0.001 2 9 32 32 LYS N N 123.892 0.021 1 10 33 33 SER H H 8.639 0.003 1 11 33 33 SER HA H 4.543 0.003 1 12 33 33 SER HB2 H 3.974 0.002 2 13 33 33 SER HB3 H 3.800 0.001 2 14 33 33 SER N N 116.015 0.010 1 15 34 34 CYS H H 8.334 0.003 1 16 34 34 CYS HA H 4.431 0.001 1 17 34 34 CYS HB2 H 3.218 0.001 2 18 34 34 CYS HB3 H 3.049 0.003 2 19 34 34 CYS N N 124.477 0.015 1 20 35 35 CYS H H 8.287 0.002 1 21 35 35 CYS HA H 5.019 0.001 1 22 35 35 CYS HB2 H 3.532 0.003 2 23 35 35 CYS HB3 H 3.367 0.001 2 24 35 35 CYS N N 118.749 0.012 1 25 36 36 SER HA H 4.365 0.001 1 26 36 36 SER HB2 H 3.938 0.001 2 27 36 36 SER HB3 H 3.845 0.001 2 28 37 37 CYS H H 8.412 0.002 1 29 37 37 CYS HA H 4.446 0.005 1 30 37 37 CYS HB2 H 3.167 0.002 2 31 37 37 CYS HB3 H 2.799 0.003 2 32 37 37 CYS N N 117.741 0.065 1 33 38 38 CYS H H 7.191 0.003 1 34 38 38 CYS HA H 5.103 0.002 1 35 38 38 CYS HB2 H 3.046 0.001 1 36 38 38 CYS HB3 H 3.046 0.001 1 37 38 38 CYS N N 118.202 0.010 1 38 39 39 PRO HA H 4.654 0.001 1 39 39 39 PRO HB2 H 2.343 0.002 2 40 39 39 PRO HB3 H 2.175 0.001 2 41 39 39 PRO HG2 H 2.076 0.001 2 42 39 39 PRO HG3 H 1.843 0.003 2 43 39 39 PRO HD2 H 3.798 0.004 2 44 39 39 PRO HD3 H 3.730 0.003 2 45 40 40 ALA H H 8.841 0.001 1 46 40 40 ALA HA H 4.053 0.001 1 47 40 40 ALA HB H 1.336 0.004 1 48 40 40 ALA N N 123.157 0.007 1 49 41 41 GLU H H 8.501 0.001 1 50 41 41 GLU HA H 4.188 0.002 1 51 41 41 GLU HB2 H 2.027 0.001 2 52 41 41 GLU HB3 H 2.088 0.003 2 53 41 41 GLU HG2 H 2.185 0.002 1 54 41 41 GLU HG3 H 2.185 0.002 1 55 41 41 GLU N N 113.323 0.010 1 56 42 42 CYS H H 7.228 0.001 1 57 42 42 CYS HA H 4.062 0.001 1 58 42 42 CYS HB2 H 3.131 0.005 1 59 42 42 CYS HB3 H 3.131 0.005 1 60 42 42 CYS N N 122.370 0.033 1 61 43 43 GLU H H 9.266 0.003 1 62 43 43 GLU HA H 4.067 0.003 1 63 43 43 GLU HB2 H 2.096 0.004 1 64 43 43 GLU HB3 H 2.096 0.004 1 65 43 43 GLU HG2 H 2.413 0.003 2 66 43 43 GLU HG3 H 2.312 0.002 2 67 43 43 GLU N N 131.938 0.016 1 68 44 44 LYS H H 8.359 0.002 1 69 44 44 LYS HA H 4.190 0.003 1 70 44 44 LYS HB2 H 2.011 0.004 1 71 44 44 LYS HB3 H 2.011 0.004 1 72 44 44 LYS HG2 H 1.624 0.005 2 73 44 44 LYS HG3 H 1.548 0.003 2 74 44 44 LYS HD2 H 1.648 0.005 2 75 44 44 LYS HD3 H 1.798 0.003 2 76 44 44 LYS HE2 H 3.027 0.003 1 77 44 44 LYS HE3 H 3.027 0.003 1 78 44 44 LYS N N 122.166 0.020 1 79 45 45 CYS H H 7.648 0.003 1 80 45 45 CYS HA H 4.925 0.001 1 81 45 45 CYS HB2 H 2.680 0.003 2 82 45 45 CYS HB3 H 3.680 0.001 2 83 45 45 CYS N N 118.260 0.029 1 84 46 46 ALA H H 6.897 0.004 1 85 46 46 ALA HA H 4.022 0.001 1 86 46 46 ALA HB H 1.439 0.003 1 87 46 46 ALA N N 120.299 0.030 1 88 47 47 LYS H H 8.202 0.003 1 89 47 47 LYS HA H 4.296 0.001 1 90 47 47 LYS HB2 H 1.745 0.001 2 91 47 47 LYS HB3 H 1.845 0.001 2 92 47 47 LYS HG2 H 1.364 0.009 2 93 47 47 LYS HG3 H 1.451 0.001 2 94 47 47 LYS HD2 H 1.668 0.007 1 95 47 47 LYS HD3 H 1.668 0.007 1 96 47 47 LYS HE2 H 2.988 0.001 1 97 47 47 LYS HE3 H 2.988 0.001 1 98 47 47 LYS N N 116.382 0.004 1 99 48 48 ASP H H 7.595 0.003 1 100 48 48 ASP HA H 4.614 0.003 1 101 48 48 ASP HB2 H 2.533 0.008 2 102 48 48 ASP HB3 H 2.465 0.011 2 103 48 48 ASP N N 117.248 0.011 1 104 49 49 CYS H H 8.338 0.004 1 105 49 49 CYS HA H 4.488 0.004 1 106 49 49 CYS HB2 H 2.903 0.007 1 107 49 49 CYS HB3 H 2.903 0.007 1 108 49 49 CYS N N 122.586 0.050 1 109 50 50 VAL H H 7.502 0.002 1 110 50 50 VAL HA H 4.492 0.001 1 111 50 50 VAL HB H 2.467 0.002 1 112 50 50 VAL HG1 H 1.034 0.003 1 113 50 50 VAL HG2 H 0.875 0.002 1 114 50 50 VAL N N 125.363 0.017 1 115 51 51 CYS H H 8.970 0.005 1 116 51 51 CYS HA H 4.501 0.002 1 117 51 51 CYS HB2 H 3.155 0.002 2 118 51 51 CYS HB3 H 2.537 0.009 2 119 51 51 CYS N N 125.139 0.022 1 120 52 52 LYS H H 7.884 0.003 1 121 52 52 LYS HA H 4.277 0.001 1 122 52 52 LYS HB2 H 1.878 0.001 2 123 52 52 LYS HB3 H 1.776 0.001 2 124 52 52 LYS HG2 H 1.495 0.001 2 125 52 52 LYS HG3 H 1.397 0.001 2 126 52 52 LYS HD2 H 1.670 0.001 1 127 52 52 LYS HD3 H 1.670 0.001 1 128 52 52 LYS HE2 H 3.040 0.001 1 129 52 52 LYS HE3 H 3.040 0.001 1 130 52 52 LYS N N 119.835 0.049 1 131 53 53 GLY H H 8.498 0.003 1 132 53 53 GLY HA2 H 3.939 0.001 2 133 53 53 GLY HA3 H 4.023 0.001 2 134 53 53 GLY N N 109.988 0.016 1 135 54 54 GLY H H 8.212 0.002 1 136 54 54 GLY HA2 H 4.063 0.005 2 137 54 54 GLY HA3 H 3.936 0.002 2 138 54 54 GLY N N 108.951 0.011 1 139 55 55 GLU H H 8.444 0.002 1 140 55 55 GLU HA H 4.228 0.001 1 141 55 55 GLU HB2 H 2.074 0.003 2 142 55 55 GLU HB3 H 1.948 0.001 2 143 55 55 GLU HG2 H 2.269 0.001 1 144 55 55 GLU HG3 H 2.269 0.001 1 145 55 55 GLU N N 120.754 0.015 1 146 56 56 ALA H H 8.242 0.002 1 147 56 56 ALA HA H 4.295 0.001 1 148 56 56 ALA HB H 1.393 0.001 1 149 56 56 ALA N N 124.041 0.010 1 150 57 57 ALA H H 8.146 0.002 1 151 57 57 ALA HA H 4.279 0.008 1 152 57 57 ALA HB H 1.384 0.001 1 153 57 57 ALA N N 122.737 0.008 1 154 58 58 GLU H H 8.299 0.003 1 155 58 58 GLU HA H 4.218 0.006 1 156 58 58 GLU HB2 H 2.266 0.004 2 157 58 58 GLU HB3 H 1.946 0.002 2 158 58 58 GLU HG2 H 2.078 0.001 1 159 58 58 GLU HG3 H 2.078 0.001 1 160 58 58 GLU N N 119.377 0.017 1 161 59 59 ALA H H 8.135 0.002 1 162 59 59 ALA HA H 4.307 0.006 1 163 59 59 ALA HB H 1.395 0.001 1 164 59 59 ALA N N 123.846 0.013 1 165 60 60 GLU H H 8.273 0.005 1 166 60 60 GLU HA H 4.254 0.002 1 167 60 60 GLU HB2 H 2.228 0.002 2 168 60 60 GLU HB3 H 1.945 0.001 2 169 60 60 GLU HG2 H 2.077 0.001 1 170 60 60 GLU HG3 H 2.077 0.001 1 171 60 60 GLU N N 118.880 0.013 1 172 61 61 ALA H H 8.079 0.002 1 173 61 61 ALA HA H 4.269 0.001 1 174 61 61 ALA HB H 1.403 0.001 1 175 61 61 ALA N N 123.773 0.031 1 176 62 62 GLU H H 8.434 0.001 1 177 62 62 GLU HA H 4.171 0.003 1 178 62 62 GLU HB2 H 2.058 0.002 2 179 62 62 GLU HB3 H 1.950 0.001 2 180 62 62 GLU HG2 H 2.248 0.005 2 181 62 62 GLU HG3 H 2.223 0.001 2 182 62 62 GLU N N 118.577 0.013 1 183 63 63 LYS H H 7.660 0.003 1 184 63 63 LYS HA H 4.772 0.001 1 185 63 63 LYS HB2 H 1.853 0.002 1 186 63 63 LYS HB3 H 1.853 0.002 1 187 63 63 LYS HG2 H 1.415 0.004 1 188 63 63 LYS HG3 H 1.415 0.004 1 189 63 63 LYS HD2 H 1.718 0.002 1 190 63 63 LYS HD3 H 1.718 0.002 1 191 63 63 LYS HE2 H 2.990 0.001 1 192 63 63 LYS HE3 H 2.990 0.001 1 193 63 63 LYS N N 117.650 0.039 1 194 64 64 CYS H H 8.055 0.002 1 195 64 64 CYS HA H 5.018 0.001 1 196 64 64 CYS HB2 H 3.591 0.007 2 197 64 64 CYS HB3 H 3.506 0.005 2 198 64 64 CYS N N 120.709 0.011 1 199 65 65 SER HA H 4.495 0.001 1 200 65 65 SER HB2 H 3.890 0.001 2 201 65 65 SER HB3 H 3.943 0.001 2 202 66 66 CYS H H 8.365 0.003 1 203 66 66 CYS HA H 4.593 0.002 1 204 66 66 CYS HB2 H 3.177 0.006 1 205 66 66 CYS HB3 H 3.177 0.006 1 206 66 66 CYS N N 118.587 0.073 1 207 67 67 CYS H H 7.491 0.004 1 208 67 67 CYS HA H 4.740 0.009 1 209 67 67 CYS HB2 H 2.710 0.009 2 210 67 67 CYS HB3 H 3.131 0.006 2 211 67 67 CYS N N 120.523 0.010 1 212 68 68 GLN H H 7.288 0.004 1 213 68 68 GLN HA H 4.128 0.001 1 214 68 68 GLN HB2 H 2.350 0.001 2 215 68 68 GLN HB3 H 1.941 0.001 2 216 68 68 GLN HG2 H 2.147 0.001 1 217 68 68 GLN HG3 H 2.147 0.001 1 218 68 68 GLN HE21 H 6.867 0.003 2 219 68 68 GLN HE22 H 7.567 0.001 2 stop_ save_