data_6290 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Cu6Metallothionein from the fungus Neurospora crassa ; _BMRB_accession_number 6290 _BMRB_flat_file_name bmr6290.str _Entry_type original _Submission_date 2004-08-16 _Accession_date 2004-08-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; NMR solution structure determination of chemically synthesized Cu6Metallothionein from the fungus Neurospora crassa ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cobine Paul A. . 2 McKay Ryan T. . 3 Zangger Klaus . . 4 Dameron Charles T. . 5 Armitage Ian M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-11-29 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 248 'entry is now for chemically synthesized protein at 10C' stop_ _Original_release_date 2004-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Cu Metallothionein from the fungus Neurospora crassa' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15511227 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cobine Paul A. . 2 McKay Ryan T. . 3 Zangger Klaus . . 4 Dameron Charles T. . 5 Armitage Ian M. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 271 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4213 _Page_last 4221 _Year 2004 _Details . loop_ _Keyword NMR metallothionein stop_ save_ ################################## # Molecular system description # ################################## save_molecular_system _Saveframe_category molecular_system _Mol_system_name 'Nc metallothionein' _Abbreviation_common 'Nc metallothionein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Nc metallothionein' $NcMT 'COPPER (I) ION' $CU1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NcMT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NcMT _Abbreviation_common NcMT _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; GDCGCSGASSCNCGSGCSCS NCGSK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 CYS 4 GLY 5 CYS 6 SER 7 GLY 8 ALA 9 SER 10 SER 11 CYS 12 ASN 13 CYS 14 GLY 15 SER 16 GLY 17 CYS 18 SER 19 CYS 20 SER 21 ASN 22 CYS 23 GLY 24 SER 25 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 248 metallothionein 100.00 25 100.00 100.00 2.56e-04 PDB 1T2Y "Nmr Solution Structure Of The Protein Part Of Cu6- Neurospora Crassa Mt" 100.00 25 100.00 100.00 2.56e-04 DBJ BAA00285 "copper metallothionein [synthetic construct]" 100.00 26 100.00 100.00 2.01e-04 DBJ BAA00295 "metallothionein [synthetic construct]" 100.00 27 100.00 100.00 1.65e-04 EMBL CAA26793 "copper metallothionein [Neurospora crassa]" 100.00 26 100.00 100.00 2.01e-04 GB AAA33595 "metallothionein [Neurospora crassa]" 100.00 26 100.00 100.00 2.01e-04 GB EEY23428 "predicted protein [Verticillium alfalfae VaMs.102]" 60.00 125 100.00 100.00 5.57e+00 GB EGO54291 "hypothetical protein NEUTE1DRAFT_96043 [Neurospora tetrasperma FGSC 2508]" 68.00 54 100.00 100.00 2.07e+00 GB EGZ68272 "hypothetical protein NEUTE2DRAFT_122565 [Neurospora tetrasperma FGSC 2509]" 68.00 54 100.00 100.00 2.07e+00 GB ESA42185 "copper metallothionein [Neurospora crassa OR74A]" 100.00 26 100.00 100.00 2.01e-04 REF XP_003000343 "predicted protein [Verticillium alfalfae VaMs.102]" 60.00 125 100.00 100.00 5.57e+00 REF XP_009854261 "hypothetical protein NEUTE1DRAFT_96043 [Neurospora tetrasperma FGSC 2508]" 68.00 54 100.00 100.00 2.07e+00 SP P02807 "RecName: Full=Metallothionein; Short=MT [Neurospora crassa OR74A]" 100.00 26 100.00 100.00 2.01e-04 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 09:59:28 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? 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 $NcMT 'Neurospora crassa' 5141 Eukaryota Fungi Neurospora crassa 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 $NcMT 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NcMT 3.6 mM . KPi 20 mM . DSS 0.1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name NMR_applied_experiment _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 pH temperature 283 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $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_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Nc metallothionein' _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 . 2 ASP H H 8.68 . . 2 . 2 ASP HA H 5.14 . . 3 . 2 ASP HB3 H 2.74 . . 4 . 2 ASP HB2 H 2.94 . . 5 . 3 CYS H H 8.39 . . 6 . 3 CYS HA H 4.71 . . 7 . 3 CYS HB3 H 2.63 . . 8 . 3 CYS HB2 H 3.67 . . 9 . 4 GLY H H 8.62 . . 10 . 4 GLY HA3 H 3.73 . . 11 . 4 GLY HA2 H 4.46 . . 12 . 5 CYS H H 8.32 . . 13 . 5 CYS HA H 4.44 . . 14 . 5 CYS HB3 H 2.94 . . 15 . 5 CYS HB2 H 3.56 . . 16 . 6 SER H H 8.79 . . 17 . 6 SER HA H 4.60 . . 18 . 6 SER HB2 H 3.86 . . 19 . 7 GLY H H 7.43 . . 20 . 7 GLY HA3 H 3.96 . . 21 . 7 GLY HA2 H 4.19 . . 22 . 8 ALA H H 8.90 . . 23 . 8 ALA HA H 4.31 . . 24 . 8 ALA HB H 1.50 . . 25 . 9 SER H H 8.66 . . 26 . 9 SER HA H 4.36 . . 27 . 9 SER HB3 H 3.92 . . 28 . 9 SER HB2 H 4.08 . . 29 . 10 SER H H 7.64 . . 30 . 10 SER HA H 4.72 . . 31 . 10 SER HB3 H 3.64 . . 32 . 10 SER HB2 H 4.36 . . 33 . 11 CYS H H 7.29 . . 34 . 11 CYS HA H 4.63 . . 35 . 11 CYS HB3 H 2.91 . . 36 . 11 CYS HB2 H 3.25 . . 37 . 12 ASN H H 8.53 . . 38 . 12 ASN HA H 5.17 . . 39 . 12 ASN HB3 H 2.85 . . 40 . 12 ASN HD21 H 7.62 . . 41 . 12 ASN HD22 H 6.90 . . 42 . 12 ASN HB2 H 2.91 . . 43 . 13 CYS H H 9.52 . . 44 . 13 CYS HA H 3.86 . . 45 . 13 CYS HB2 H 3.05 . . 46 . 14 GLY H H 8.68 . . 47 . 14 GLY HA3 H 3.74 . . 48 . 14 GLY HA2 H 4.12 . . 49 . 15 SER H H 8.71 . . 50 . 15 SER HA H 4.16 . . 51 . 15 SER HB3 H 3.87 . . 52 . 15 SER HB2 H 3.91 . . 53 . 16 GLY H H 8.75 . . 54 . 16 GLY HA3 H 3.81 . . 55 . 16 GLY HA2 H 4.02 . . 56 . 17 CYS H H 7.32 . . 57 . 17 CYS HA H 4.15 . . 58 . 17 CYS HB3 H 2.81 . . 59 . 17 CYS HB2 H 3.21 . . 60 . 18 SER H H 9.03 . . 61 . 18 SER HA H 4.84 . . 62 . 18 SER HB3 H 3.76 . . 63 . 18 SER HB2 H 4.14 . . 64 . 19 CYS H H 9.38 . . 65 . 19 CYS HA H 4.40 . . 66 . 19 CYS HB3 H 2.73 . . 67 . 19 CYS HB2 H 3.40 . . 68 . 20 SER H H 9.37 . . 69 . 20 SER HA H 4.21 . . 70 . 20 SER HB2 H 3.91 . . 71 . 21 ASN H H 9.11 . . 72 . 21 ASN HA H 4.61 . . 73 . 21 ASN HB3 H 2.56 . . 74 . 21 ASN HD21 H 7.65 . . 75 . 21 ASN HD22 H 7.05 . . 76 . 21 ASN HB2 H 2.91 . . 77 . 22 CYS H H 6.98 . . 78 . 22 CYS HA H 4.47 . . 79 . 22 CYS HB3 H 2.79 . . 80 . 22 CYS HB2 H 3.18 . . 81 . 23 GLY H H 7.77 . . 82 . 23 GLY HA3 H 3.98 . . 83 . 23 GLY HA2 H 4.01 . . 84 . 24 SER H H 8.12 . . 85 . 24 SER HA H 4.46 . . 86 . 24 SER HB3 H 3.78 . . 87 . 24 SER HB2 H 3.83 . . 88 . 25 LYS H H 8.14 . . 89 . 25 LYS HA H 4.18 . . 90 . 25 LYS HB3 H 1.72 . . 91 . 25 LYS HD3 H 1.39 . . 92 . 25 LYS HB2 H 1.84 . . 93 . 25 LYS HD2 H 1.67 . . stop_ save_