data_4754 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Determination of the three dimensional structure of the synthetic 113Cd3-beta-C domain of lobster MT-1 by Nuclear Magnetic Resonance ; _BMRB_accession_number 4754 _BMRB_flat_file_name bmr4754.str _Entry_type original _Submission_date 2000-06-07 _Accession_date 2000-06-07 _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 Munoz Amalia . . 2 Forsterling F. Holger . 3 Shaw C. Frank III 4 Petering David H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 158 "113CD chemical shifts" 3 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-03 original author . stop_ _Original_release_date 2002-04-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the 113Cd3 Beta Domains from Homarus americanus Metallothionein-1: Hydrogen bonding and Solvent Accessibility of Sulfur Atoms ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22191392 _PubMed_ID 12203008 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Munoz Amalia . . 2 Forsterling F. Holger . 3 Shaw C. Frank III 4 Petering David H. . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_volume 7 _Journal_issue 7-8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 713 _Page_last 724 _Year 2002 _Details . loop_ _Keyword 'C-terminal domain' 'metal-cadmium cluster' metallothionein stop_ save_ ################################## # Molecular system description # ################################## save_MT _Saveframe_category molecular_system _Mol_system_name metallothionein _Abbreviation_common MT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'beta c' $beta_c 'Cd I' $CD 'Cd IV' $CD 'Cd VI' $CD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function ; metal detoxification Cu-regulation ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_beta_c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common metallothionein _Name_variant 'beta c' _Abbreviation_common 'beta c' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; PCEKCTSGCKCPSKDECAKT CSKPCSCCPT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 29 PRO 2 30 CYS 3 31 GLU 4 32 LYS 5 33 CYS 6 34 THR 7 35 SER 8 36 GLY 9 37 CYS 10 38 LYS 11 39 CYS 12 40 PRO 13 41 SER 14 42 LYS 15 43 ASP 16 44 GLU 17 45 CYS 18 46 ALA 19 47 LYS 20 48 THR 21 49 CYS 22 50 SER 23 51 LYS 24 52 PRO 25 53 CYS 26 54 SER 27 55 CYS 28 56 CYS 29 57 PRO 30 58 THR stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1J5L 'Nmr Structure Of The Isolated Beta_c Domain Of Lobster Metallothionein-1' 100.00 30 100.00 100.00 3.30e-06 SWISS-PROT P29499 'Metallothionein-1 (CuMT-1)' 66.67 58 100.00 100.00 3.59e-01 stop_ 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 Jul 19 10:41:15 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 _Organ $beta_c lobster 6706 Eukaryota Metazoa Homarus americanus hepatopancreas 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 $beta_c 'chemical synthesis' . . . . . 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 $beta_c . mM 1.0 2.0 '[U-99% 113Cd]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97.0 loop_ _Task 'resonance assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_(100,_200,_300_ms)_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY (100, 200, 300 ms)' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_P.E._COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'P.E. COSY' _Sample_label $sample_1 save_ save_1H-113Cd-HSQC-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-113Cd-HSQC-TOCSY _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY (100, 200, 300 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'P.E. COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-113Cd-HSQC-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.6 0.2 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label Cd(ClO4)2 Cd 113 cadmium ppm 0.0 external direct . . . $entry_citation $entry_citation H2O H 1 protons ppm 4.78 internal direct . internal . $entry_citation $entry_citation 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'beta c' _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 . 1 PRO HA H 4.187 0.03 1 2 . 1 PRO HB2 H 2.215 0.03 1 3 . 1 PRO HB3 H 2.215 0.03 1 4 . 1 PRO HG2 H 1.892 0.03 1 5 . 1 PRO HG3 H 1.892 0.03 1 6 . 1 PRO HD2 H 3.512 0.03 1 7 . 1 PRO HD3 H 3.512 0.03 1 8 . 2 CYS H H 9.248 0.03 1 9 . 2 CYS HA H 4.522 0.03 1 10 . 2 CYS HB2 H 3.400 0.03 1 11 . 2 CYS HB3 H 2.890 0.03 1 12 . 3 GLU H H 8.936 0.03 1 13 . 3 GLU HA H 4.105 0.03 1 14 . 3 GLU HB2 H 2.220 0.03 2 15 . 3 GLU HB3 H 1.997 0.03 2 16 . 4 LYS H H 9.266 0.03 1 17 . 4 LYS HA H 4.187 0.03 1 18 . 4 LYS HB2 H 1.792 0.03 2 19 . 4 LYS HB3 H 1.586 0.03 2 20 . 4 LYS HG2 H 1.410 0.03 1 21 . 4 LYS HG3 H 1.410 0.03 1 22 . 4 LYS HD2 H 1.475 0.03 1 23 . 4 LYS HD3 H 1.475 0.03 1 24 . 5 CYS H H 7.792 0.03 1 25 . 5 CYS HA H 4.422 0.03 1 26 . 5 CYS HB2 H 2.667 0.03 1 27 . 5 CYS HB3 H 3.418 0.03 1 28 . 6 THR H H 7.552 0.03 1 29 . 6 THR HA H 4.034 0.03 1 30 . 6 THR HB H 3.676 0.03 1 31 . 6 THR HG2 H 1.111 0.03 1 32 . 7 SER H H 8.168 0.03 1 33 . 7 SER HA H 4.545 0.03 1 34 . 7 SER HB2 H 4.392 0.03 2 35 . 7 SER HB3 H 3.823 0.03 2 36 . 8 GLY H H 7.154 0.03 1 37 . 8 GLY HA2 H 4.251 0.03 2 38 . 8 GLY HA3 H 3.447 0.03 2 39 . 9 CYS H H 8.625 0.03 1 40 . 9 CYS HA H 3.952 0.03 1 41 . 9 CYS HB2 H 2.778 0.03 1 42 . 9 CYS HB3 H 2.778 0.03 1 43 . 10 LYS H H 9.100 0.03 1 44 . 10 LYS HA H 4.510 0.03 1 45 . 10 LYS HB2 H 1.986 0.03 2 46 . 10 LYS HB3 H 1.716 0.03 2 47 . 10 LYS HG2 H 1.269 0.03 1 48 . 10 LYS HG3 H 1.269 0.03 1 49 . 10 LYS HD2 H 1.510 0.03 1 50 . 10 LYS HD3 H 1.510 0.03 1 51 . 10 LYS HE2 H 2.843 0.03 1 52 . 10 LYS HE3 H 2.843 0.03 1 53 . 11 CYS H H 8.795 0.03 1 54 . 11 CYS HA H 4.504 0.03 1 55 . 11 CYS HB2 H 2.960 0.03 1 56 . 11 CYS HB3 H 2.508 0.03 1 57 . 12 PRO HA H 3.999 0.03 1 58 . 12 PRO HB2 H 1.927 0.03 1 59 . 12 PRO HB3 H 1.927 0.03 1 60 . 12 PRO HG2 H 1.698 0.03 1 61 . 12 PRO HG3 H 1.698 0.03 1 62 . 12 PRO HD2 H 3.544 0.03 2 63 . 12 PRO HD3 H 2.825 0.03 2 64 . 13 SER H H 6.978 0.03 1 65 . 13 SER HA H 4.522 0.03 1 66 . 13 SER HB2 H 4.064 0.03 2 67 . 13 SER HB3 H 3.823 0.03 2 68 . 14 LYS H H 9.205 0.03 1 69 . 14 LYS HA H 4.193 0.03 1 70 . 14 LYS HB2 H 1.792 0.03 1 71 . 14 LYS HB3 H 1.792 0.03 1 72 . 14 LYS HG2 H 1.387 0.03 1 73 . 14 LYS HG3 H 1.387 0.03 1 74 . 14 LYS HD2 H 1.487 0.03 1 75 . 14 LYS HD3 H 1.487 0.03 1 76 . 15 ASP H H 8.267 0.03 1 77 . 15 ASP HA H 4.246 0.03 1 78 . 15 ASP HB2 H 2.438 0.03 1 79 . 15 ASP HB3 H 2.438 0.03 1 80 . 16 GLU H H 7.435 0.03 1 81 . 16 GLU HA H 3.993 0.03 1 82 . 16 GLU HB2 H 1.686 0.03 1 83 . 16 GLU HB3 H 1.686 0.03 1 84 . 16 GLU HG2 H 2.143 0.03 2 85 . 16 GLU HG3 H 2.072 0.03 2 86 . 17 CYS H H 8.387 0.03 1 87 . 17 CYS HA H 4.802 0.03 1 88 . 17 CYS HB2 H 3.155 0.03 1 89 . 17 CYS HB3 H 2.832 0.03 1 90 . 18 ALA H H 7.576 0.03 1 91 . 18 ALA HA H 4.234 0.03 1 92 . 18 ALA HB H 1.387 0.03 1 93 . 19 LYS H H 6.907 0.03 1 94 . 19 LYS HA H 4.234 0.03 1 95 . 19 LYS HB2 H 1.915 0.03 2 96 . 19 LYS HB3 H 1.763 0.03 2 97 . 19 LYS HG2 H 1.428 0.03 2 98 . 19 LYS HG3 H 1.311 0.03 2 99 . 19 LYS HD2 H 1.569 0.03 2 100 . 19 LYS HD3 H 1.551 0.03 2 101 . 19 LYS HE2 H 2.796 0.03 1 102 . 19 LYS HE3 H 2.796 0.03 1 103 . 20 THR H H 7.898 0.03 1 104 . 20 THR HA H 4.392 0.03 1 105 . 20 THR HB H 4.070 0.03 1 106 . 20 THR HG2 H 1.164 0.03 1 107 . 21 CYS H H 8.713 0.03 1 108 . 21 CYS HA H 4.457 0.03 1 109 . 21 CYS HB2 H 2.678 0.03 1 110 . 21 CYS HB3 H 3.230 0.03 1 111 . 22 SER H H 9.287 0.03 1 112 . 22 SER HA H 4.604 0.03 1 113 . 22 SER HB2 H 3.412 0.03 2 114 . 22 SER HB3 H 2.860 0.03 2 115 . 23 LYS H H 7.411 0.03 1 116 . 23 LYS HA H 4.445 0.03 1 117 . 23 LYS HB2 H 1.657 0.03 2 118 . 23 LYS HB3 H 1.610 0.03 2 119 . 23 LYS HG2 H 1.217 0.03 2 120 . 23 LYS HG3 H 1.117 0.03 2 121 . 23 LYS HD2 H 1.516 0.03 1 122 . 23 LYS HD3 H 1.516 0.03 1 123 . 23 LYS HE2 H 2.837 0.03 1 124 . 23 LYS HE3 H 2.837 0.03 1 125 . 24 PRO HA H 3.788 0.03 1 126 . 24 PRO HB2 H 2.109 0.03 2 127 . 24 PRO HB3 H 1.686 0.03 2 128 . 24 PRO HG2 H 1.915 0.03 1 129 . 24 PRO HG3 H 1.915 0.03 1 130 . 24 PRO HD2 H 3.612 0.03 2 131 . 24 PRO HD3 H 3.383 0.03 2 132 . 25 CYS H H 8.348 0.03 1 133 . 25 CYS HA H 4.392 0.03 1 134 . 25 CYS HB2 H 3.893 0.03 1 135 . 25 CYS HB3 H 3.230 0.03 1 136 . 26 SER H H 8.367 0.03 1 137 . 26 SER HA H 4.433 0.03 1 138 . 26 SER HB2 H 3.911 0.03 2 139 . 26 SER HB3 H 3.342 0.03 2 140 . 27 CYS H H 7.921 0.03 1 141 . 27 CYS HA H 4.433 0.03 1 142 . 27 CYS HB2 H 2.966 0.03 1 143 . 27 CYS HB3 H 2.966 0.03 1 144 . 28 CYS H H 7.165 0.03 1 145 . 28 CYS HA H 4.692 0.03 1 146 . 28 CYS HB2 H 2.837 0.03 1 147 . 28 CYS HB3 H 3.588 0.03 1 148 . 29 PRO HA H 4.311 0.03 1 149 . 29 PRO HB2 H 2.156 0.03 2 150 . 29 PRO HB3 H 1.903 0.03 2 151 . 29 PRO HG2 H 1.575 0.03 2 152 . 29 PRO HG3 H 1.346 0.03 2 153 . 29 PRO HD2 H 3.700 0.03 2 154 . 29 PRO HD3 H 3.101 0.03 2 155 . 30 THR H H 7.652 0.03 1 156 . 30 THR HA H 4.163 0.03 1 157 . 30 THR HB H 4.034 0.03 1 158 . 30 THR HG2 H 1.035 0.03 1 stop_ save_ save_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Cd I' _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 . 1 CD CD CD 659.6 . 1 stop_ save_ save_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Cd IV' _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 . 1 CD CD CD 638.1 . 1 stop_ save_ save_chemical_shifts_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Cd VI' _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 . 1 CD CD CD 611.7 . 1 stop_ save_