data_6017 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Study on structure-activity relationship of S100C/A11 protein ; _BMRB_accession_number 6017 _BMRB_flat_file_name bmr6017.str _Entry_type original _Submission_date 2003-11-19 _Accession_date 2003-11-21 _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 Kouno Takahide . . 2 Mizuguchi Mineyuki . . 3 Sakaguchi Masakiyo . . 4 Makino Eiichi . . 5 Huh Nam-ho . . 6 Kawano Keiichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6018 'phosphorylated S100C/A11 fragment' stop_ _Original_release_date 2004-06-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Study on structure-activity relationship of S100C/A11 protein' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kouno Takahide . . 2 Mizuguchi Mineyuki . . 3 Sakaguchi Masakiyo . . 4 Makino Eiichi . . 5 Huh Nam-ho . . 6 Kawano Keiichi . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_system_S100C_A11 _Saveframe_category molecular_system _Mol_system_name 'S100C/A11 fragment' _Abbreviation_common S100C/A11 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label S100C/A11 $S100C-A11 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_S100C-A11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100C-A11 _Abbreviation_common S100C/A11 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence MAKISSPTETERCIESLIA loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 ILE 5 SER 6 SER 7 PRO 8 THR 9 GLU 10 THR 11 GLU 12 ARG 13 CYS 14 ILE 15 GLU 16 SER 17 LEU 18 ILE 19 ALA 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 18425 S100A11 100.00 105 100.00 100.00 5.54e-03 PDB 1V4Z "Solution Structure Of The N-Terminal Fragment Of S100cA11 Protein" 100.00 19 100.00 100.00 8.06e-03 PDB 2LUC "Solution Structure Of Human S100 Calcium-binding Protein A11" 100.00 105 100.00 100.00 5.54e-03 DBJ BAA07597 "calgizzarin [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 DBJ BAA08354 "human S100C protein [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 DBJ BAA23325 "calcium binding protein [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 DBJ BAG73698 "S100 calcium binding protein A11 [synthetic construct]" 100.00 105 100.00 100.00 5.54e-03 EMBL CAA56492 "MLN 70, S100 C [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 GB AAH01410 "S100 calcium binding protein A11 [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 GB AAH14354 "S100 calcium binding protein A11 [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 GB AAP36737 "Homo sapiens S100 calcium binding protein A11 (calgizzarin) [synthetic construct]" 100.00 106 100.00 100.00 5.13e-03 GB AAP88914 "S100 calcium binding protein A11 (calgizzarin) [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 GB AAX32121 "S100 calcium binding protein A11 [synthetic construct]" 100.00 105 100.00 100.00 5.54e-03 REF NP_005611 "protein S100-A11 [Homo sapiens]" 100.00 105 100.00 100.00 5.54e-03 REF XP_002746592 "PREDICTED: protein S100-A11 [Callithrix jacchus]" 100.00 105 100.00 100.00 2.96e-03 REF XP_002810252 "PREDICTED: protein S100-A11 [Pongo abelii]" 100.00 105 100.00 100.00 5.54e-03 REF XP_003259306 "PREDICTED: protein S100-A11 isoform 1 [Nomascus leucogenys]" 100.00 105 100.00 100.00 5.54e-03 REF XP_003339045 "PREDICTED: protein S100-A11 [Pan troglodytes]" 100.00 105 100.00 100.00 5.54e-03 SP P31949 "RecName: Full=Protein S100-A11; AltName: Full=Calgizzarin; AltName: Full=Metastatic lymph node gene 70 protein; Short=MLN 70; A" 100.00 105 100.00 100.00 5.54e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100C-A11 Human 9606 Eukaryota Metazoa 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_name $S100C-A11 '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_max_value _Isotopic_labeling $S100C-A11 . mM 2.0 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_2D-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _Sample_label . save_ save_2D-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _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 7.0 0.1 n/a temperature 293 0.5 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 DSS H 1 'methyl protons' ppm 0.0 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_shift_set_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 S100C/A11 _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 LYS H H 8.16 0.03 1 2 . 3 LYS HA H 4.41 0.03 1 3 . 3 LYS HB2 H 1.80 0.03 1 4 . 3 LYS HB3 H 1.87 0.03 1 5 . 3 LYS HG2 H 1.46 0.03 1 6 . 3 LYS HG3 H 1.46 0.03 1 7 . 3 LYS HD2 H 1.74 0.03 1 8 . 3 LYS HD3 H 1.74 0.03 1 9 . 3 LYS HE2 H 3.03 0.03 1 10 . 3 LYS HE3 H 3.03 0.03 1 11 . 4 ILE H H 8.01 0.03 1 12 . 4 ILE HA H 4.28 0.03 1 13 . 4 ILE HB H 1.91 0.03 1 14 . 4 ILE HG12 H 1.21 0.03 1 15 . 4 ILE HG13 H 1.52 0.03 1 16 . 4 ILE HG2 H 0.96 0.03 1 17 . 4 ILE HD1 H 0.92 0.03 1 18 . 5 SER H H 8.23 0.03 1 19 . 5 SER HA H 4.60 0.03 1 20 . 5 SER HB2 H 3.88 0.03 1 21 . 5 SER HB3 H 3.88 0.03 1 22 . 6 SER H H 8.40 0.03 1 23 . 6 SER HA H 4.90 0.03 1 24 . 6 SER HB2 H 3.92 0.03 1 25 . 6 SER HB3 H 4.06 0.03 1 26 . 7 PRO HA H 4.53 0.03 1 27 . 7 PRO HB2 H 2.42 0.03 1 28 . 7 PRO HB3 H 2.10 0.03 1 29 . 7 PRO HG2 H 2.12 0.03 1 30 . 7 PRO HG3 H 2.07 0.03 1 31 . 7 PRO HD2 H 3.90 0.03 1 32 . 7 PRO HD3 H 3.90 0.03 1 33 . 8 THR H H 7.97 0.03 1 34 . 8 THR HA H 4.34 0.03 1 35 . 8 THR HB H 4.38 0.03 1 36 . 8 THR HG2 H 1.31 0.03 1 37 . 9 GLU H H 8.22 0.03 1 38 . 9 GLU HA H 4.26 0.03 1 39 . 9 GLU HB2 H 2.19 0.03 1 40 . 9 GLU HB3 H 2.19 0.03 1 41 . 9 GLU HG2 H 2.38 0.03 1 42 . 9 GLU HG3 H 2.38 0.03 1 43 . 10 THR H H 8.08 0.03 1 44 . 10 THR HA H 4.10 0.03 1 45 . 10 THR HB H 4.26 0.03 1 46 . 10 THR HG2 H 1.28 0.03 1 47 . 11 GLU H H 8.31 0.03 1 48 . 11 GLU HA H 4.11 0.03 1 49 . 11 GLU HB2 H 2.15 0.03 1 50 . 11 GLU HB3 H 2.15 0.03 1 51 . 11 GLU HG2 H 2.36 0.03 1 52 . 11 GLU HG3 H 2.36 0.03 1 53 . 12 ARG H H 8.05 0.03 1 54 . 12 ARG HA H 4.29 0.03 1 55 . 12 ARG HB2 H 1.97 0.03 1 56 . 12 ARG HB3 H 1.97 0.03 1 57 . 12 ARG HG2 H 1.78 0.03 1 58 . 12 ARG HG3 H 1.78 0.03 1 59 . 12 ARG HD2 H 3.26 0.03 1 60 . 12 ARG HD3 H 3.26 0.03 1 61 . 12 ARG HE H 7.40 0.03 1 62 . 13 CYS H H 8.18 0.03 1 63 . 13 CYS HA H 4.39 0.03 1 64 . 13 CYS HB2 H 3.03 0.03 1 65 . 13 CYS HB3 H 3.18 0.03 1 66 . 14 ILE H H 8.29 0.03 1 67 . 14 ILE HA H 3.91 0.03 1 68 . 14 ILE HB H 1.99 0.03 1 69 . 14 ILE HG12 H 1.27 0.03 1 70 . 14 ILE HG13 H 1.67 0.03 1 71 . 14 ILE HG2 H 0.97 0.03 1 72 . 14 ILE HD1 H 0.89 0.03 1 73 . 15 GLU H H 8.54 0.03 1 74 . 15 GLU HA H 4.05 0.03 1 75 . 15 GLU HB2 H 2.14 0.03 1 76 . 15 GLU HB3 H 2.14 0.03 1 77 . 15 GLU HG2 H 2.38 0.03 1 78 . 15 GLU HG3 H 2.44 0.03 1 79 . 16 SER H H 7.86 0.03 1 80 . 16 SER HA H 4.43 0.03 1 81 . 16 SER HB2 H 4.03 0.03 1 82 . 16 SER HB3 H 4.08 0.03 1 83 . 17 LEU H H 7.91 0.03 1 84 . 17 LEU HA H 4.41 0.03 1 85 . 17 LEU HB2 H 1.96 0.03 1 86 . 17 LEU HB3 H 1.65 0.03 1 87 . 17 LEU HG H 1.84 0.03 1 88 . 17 LEU HD1 H 0.94 0.03 1 89 . 17 LEU HD2 H 0.90 0.03 1 90 . 18 ILE H H 7.61 0.03 1 91 . 18 ILE HA H 4.28 0.03 1 92 . 18 ILE HB H 2.04 0.03 1 93 . 18 ILE HG12 H 1.52 0.03 1 94 . 18 ILE HG13 H 1.31 0.03 1 95 . 18 ILE HG2 H 0.97 0.03 1 96 . 18 ILE HD1 H 0.89 0.03 1 97 . 19 ALA H H 7.61 0.03 1 98 . 19 ALA HA H 4.20 0.03 1 99 . 19 ALA HB H 1.43 0.03 1 stop_ save_