data_17295 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein and metal cluster structure of the wheat metallothionein domain g-Ec-1. The second part of the puzzle. ; _BMRB_accession_number 17295 _BMRB_flat_file_name bmr17295.str _Entry_type new _Submission_date 2010-11-12 _Accession_date 2010-11-12 _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 Loebus J. . . 2 Peroza E. A. . 3 Bluethgen N. . . 4 Fox T. . . 5 Meyer-Klaucke W. . . 6 Zerbe O. . . 7 FREISINGER E. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 "15N chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-23 update BMRB 'update entry citation' 2011-03-28 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17294 'g-Ec-1 with Cd' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protein and metal cluster structure of the wheat metallothionein domain -E(c)-1: the second part of the puzzle.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21437709 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loebus Jens . . 2 Peroza Estevao A. . 3 Bluthgen Nancy . . 4 Fox Thomas . . 5 Meyer-Klaucke Wolfram . . 6 Zerbe Oliver . . 7 Freisinger Eva . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Journal_volume 16 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 683 _Page_last 694 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EC PROTEIN I/II' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EC PROTEIN I/II' $EC_PROTEIN_I_II 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 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_EC_PROTEIN_I_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EC_PROTEIN_I/II _Molecular_mass 2464.794 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; GSGCDDKCGCAVPCPGGTGC RCTSAR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLY 4 CYS 5 ASP 6 ASP 7 LYS 8 CYS 9 GLY 10 CYS 11 ALA 12 VAL 13 PRO 14 CYS 15 PRO 16 GLY 17 GLY 18 THR 19 GLY 20 CYS 21 ARG 22 CYS 23 THR 24 SER 25 ALA 26 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 17294 EC_PROTEIN_I/II 100.00 26 100.00 100.00 3.22e-07 PDB 2L61 "Protein And Metal Cluster Structure Of The Wheat Metallothionein Domain G-ec-1. The Second Part Of The Puzzle." 100.00 26 100.00 100.00 3.22e-07 PDB 2L62 "Protein And Metal Cluster Structure Of The Wheat Metallothionein Domain G-ec-1. The Second Part Of The Puzzle" 100.00 26 100.00 100.00 3.22e-07 DBJ BAK06800 "predicted protein [Hordeum vulgare subsp. vulgare]" 92.31 77 100.00 100.00 5.71e-06 EMBL CAA48349 "Ec protein, Metallothionein(class II) [Triticum aestivum]" 92.31 81 100.00 100.00 5.80e-06 EMBL CAA48350 "Ec protein, Metallothionein(class II) [Triticum aestivum]" 92.31 81 100.00 100.00 5.80e-06 EMBL CAD88267 "metallothionein-like protein type 4 [Hordeum vulgare subsp. vulgare]" 92.31 77 100.00 100.00 5.71e-06 GB AAP54858 "expressed protein [Oryza sativa Japonica Group]" 69.23 134 100.00 100.00 7.79e-03 GB AFK12212 "metallothionein [Hordeum vulgare]" 92.31 77 100.00 100.00 5.71e-06 SP P30569 "RecName: Full=EC protein I/II; AltName: Full=Zinc metallothionein class II" 92.31 81 100.00 100.00 5.80e-06 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _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 Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single coordination 'EC PROTEIN I/II' 4 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination 'EC PROTEIN I/II' 8 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination 'EC PROTEIN I/II' 10 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination 'EC PROTEIN I/II' 14 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination 'EC PROTEIN I/II' 20 CYS SG 'ZINC ION_1' 1 ZN ZN single coordination 'EC PROTEIN I/II' 22 CYS SG 'ZINC ION_1' 1 ZN ZN stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EC_PROTEIN_I_II 'Canadian hard wheat, common wheat, wheat' 4565 Eukaryota Viridiplantae Triticum aestivum stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $EC_PROTEIN_I_II 'recombinant technology' . . . K12 BL21(DE3) PGEX-4T $ZN 'obtained from a vendor' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 MM [U-99% 15N] EC PROTEIN, 15.0 MM TRIS, 50.0 MM NACL, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EC_PROTEIN_I_II 1.0 mM '[U-99% 15N]' TRIS 15 mM '[U-98% 2H]' D2O 10 % '[U-99% 2H]' NaCl 50 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL. (CYANA), R. KORADI, P. GUNTERT, M. BILLETER (OPALP)' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_OPALP _Saveframe_category software _Name OPALP _Version . loop_ _Vendor _Address _Electronic_address 'Luginb hl and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bartels C, Xia TH, Billeter M, Guentert P, Wuethrich K' . . 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 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-_15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H- 15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.9 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 4.74 internal direct . . . 1.0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '3D 1H-15N TOCSY' '3D 1H- 15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'EC PROTEIN I/II' _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 3 3 GLY H H 8.706 0.020 1 2 3 3 GLY HA2 H 3.716 0.020 2 3 3 3 GLY HA3 H 4.035 0.020 2 4 3 3 GLY N N 111.481 0.400 1 5 4 4 CYS H H 8.143 0.020 1 6 4 4 CYS HA H 4.508 0.020 1 7 4 4 CYS HB2 H 2.751 0.020 2 8 4 4 CYS HB3 H 3.563 0.020 2 9 4 4 CYS N N 120.743 0.400 1 10 5 5 ASP H H 9.043 0.020 1 11 5 5 ASP HA H 4.565 0.020 1 12 5 5 ASP HB2 H 2.673 0.020 2 13 5 5 ASP HB3 H 2.874 0.020 2 14 5 5 ASP N N 125.018 0.400 1 15 6 6 ASP H H 8.600 0.020 1 16 6 6 ASP HA H 4.256 0.020 1 17 6 6 ASP HB2 H 2.470 0.020 2 18 6 6 ASP HB3 H 2.753 0.020 2 19 6 6 ASP N N 116.125 0.400 1 20 7 7 LYS H H 8.430 0.020 1 21 7 7 LYS HA H 4.458 0.020 1 22 7 7 LYS HB2 H 1.663 0.020 1 23 7 7 LYS HB3 H 1.663 0.020 1 24 7 7 LYS HG2 H 1.190 0.020 1 25 7 7 LYS HG3 H 1.190 0.020 1 26 7 7 LYS HD2 H 1.430 0.020 1 27 7 7 LYS HD3 H 1.430 0.020 1 28 7 7 LYS HE2 H 2.819 0.020 1 29 7 7 LYS HE3 H 2.819 0.020 1 30 7 7 LYS N N 117.741 0.400 1 31 8 8 CYS H H 7.428 0.020 1 32 8 8 CYS HA H 4.303 0.020 1 33 8 8 CYS HB2 H 3.005 0.020 1 34 8 8 CYS HB3 H 3.005 0.020 1 35 8 8 CYS N N 119.025 0.400 1 36 9 9 GLY H H 8.627 0.020 1 37 9 9 GLY HA2 H 3.412 0.020 2 38 9 9 GLY HA3 H 4.405 0.020 2 39 9 9 GLY N N 112.263 0.400 1 40 10 10 CYS H H 8.690 0.020 1 41 10 10 CYS HA H 4.264 0.020 1 42 10 10 CYS HB2 H 3.181 0.020 2 43 10 10 CYS HB3 H 3.520 0.020 2 44 10 10 CYS N N 123.700 0.400 1 45 11 11 ALA H H 8.411 0.020 1 46 11 11 ALA HA H 3.976 0.020 1 47 11 11 ALA HB H 1.191 0.020 1 48 11 11 ALA N N 124.393 0.400 1 49 12 12 VAL H H 7.956 0.020 1 50 12 12 VAL HA H 4.042 0.020 1 51 12 12 VAL HB H 1.735 0.020 1 52 12 12 VAL HG1 H 0.640 0.020 2 53 12 12 VAL HG2 H 0.640 0.020 2 54 12 12 VAL N N 118.562 0.400 1 55 13 13 PRO HA H 4.579 0.020 1 56 13 13 PRO HB2 H 1.737 0.020 2 57 13 13 PRO HB3 H 2.157 0.020 2 58 13 13 PRO HG2 H 1.641 0.020 1 59 13 13 PRO HG3 H 1.641 0.020 1 60 13 13 PRO HD2 H 3.301 0.020 2 61 13 13 PRO HD3 H 3.402 0.020 2 62 14 14 CYS H H 8.286 0.020 1 63 14 14 CYS HA H 4.386 0.020 1 64 14 14 CYS HB2 H 2.723 0.020 2 65 14 14 CYS HB3 H 3.131 0.020 2 66 14 14 CYS N N 124.784 0.400 1 67 15 15 PRO HA H 4.344 0.020 1 68 15 15 PRO HB2 H 1.904 0.020 2 69 15 15 PRO HB3 H 2.061 0.020 2 70 15 15 PRO HG2 H 1.762 0.020 1 71 15 15 PRO HG3 H 1.762 0.020 1 72 15 15 PRO HD2 H 3.664 0.020 2 73 15 15 PRO HD3 H 4.072 0.020 2 74 16 16 GLY H H 8.359 0.020 1 75 16 16 GLY HA2 H 3.574 0.020 2 76 16 16 GLY HA3 H 4.028 0.020 2 77 16 16 GLY N N 110.530 0.400 1 78 17 17 GLY H H 8.332 0.020 1 79 17 17 GLY HA2 H 3.630 0.020 2 80 17 17 GLY HA3 H 3.880 0.020 2 81 17 17 GLY N N 107.409 0.400 1 82 18 18 THR HA H 4.169 0.020 1 83 18 18 THR HB H 3.933 0.020 1 84 18 18 THR HG2 H 1.116 0.020 1 85 19 19 GLY H H 8.061 0.020 1 86 19 19 GLY HA2 H 3.462 0.020 2 87 19 19 GLY HA3 H 3.992 0.020 2 88 19 19 GLY N N 108.276 0.400 1 89 20 20 CYS H H 7.047 0.020 1 90 20 20 CYS HA H 4.337 0.020 1 91 20 20 CYS HB2 H 2.124 0.020 2 92 20 20 CYS HB3 H 2.838 0.020 2 93 20 20 CYS N N 122.822 0.400 1 94 21 21 ARG H H 8.088 0.020 1 95 21 21 ARG HA H 4.203 0.020 1 96 21 21 ARG HB2 H 1.854 0.020 1 97 21 21 ARG HB3 H 1.854 0.020 1 98 21 21 ARG HG2 H 1.613 0.020 1 99 21 21 ARG HG3 H 1.613 0.020 1 100 21 21 ARG HD2 H 3.028 0.020 1 101 21 21 ARG HD3 H 3.028 0.020 1 102 21 21 ARG N N 131.038 0.400 1 103 22 22 CYS H H 8.379 0.020 1 104 22 22 CYS HA H 4.207 0.020 1 105 22 22 CYS HB2 H 2.441 0.020 2 106 22 22 CYS HB3 H 2.840 0.020 2 107 22 22 CYS N N 122.500 0.400 1 108 23 23 THR H H 7.530 0.020 1 109 23 23 THR HB H 4.124 0.020 1 110 23 23 THR HG2 H 1.044 0.020 1 111 23 23 THR N N 113.838 0.400 1 112 24 24 SER H H 7.925 0.020 1 113 24 24 SER HA H 4.277 0.020 1 114 24 24 SER HB2 H 3.732 0.020 1 115 24 24 SER HB3 H 3.732 0.020 1 116 24 24 SER N N 117.756 0.400 1 117 25 25 ALA H H 8.006 0.020 1 118 25 25 ALA HA H 4.176 0.020 1 119 25 25 ALA HB H 1.225 0.020 1 120 25 25 ALA N N 126.257 0.400 1 121 26 26 ARG H H 7.713 0.020 1 122 26 26 ARG HA H 3.989 0.020 1 123 26 26 ARG HB2 H 1.533 0.020 2 124 26 26 ARG HB3 H 1.688 0.020 2 125 26 26 ARG HG2 H 1.430 0.020 1 126 26 26 ARG HG3 H 1.430 0.020 1 127 26 26 ARG HD2 H 3.027 0.020 1 128 26 26 ARG HD3 H 3.027 0.020 1 129 26 26 ARG N N 125.425 0.400 1 stop_ save_