data_20055 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tetramer of KIA7H peptide ; _BMRB_accession_number 20055 _BMRB_flat_file_name bmr20055.str _Entry_type new _Submission_date 2008-11-17 _Accession_date 2008-11-17 _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 Lopez-Alonso Jorge P. . 2 Pardo-Cea Miguel A. . 3 'Lopez de la Osa' Jaime . . 4 Chakrabartty Avijit . . 5 Gonzalez Carlos . . 6 Laurents Douglas V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15391 'KIA7 peptide tetramer' 15392 'KIA7F peptide tetramer' 16022 'KIA7W tetramer' 20054 'KIA7W tetramer' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Putative one-pot prebiotic polypeptides with ribonucleolytic activity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20232309 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lopez-Alonso Jorge P. . 2 Pardo-Cea Miguel A. . 3 Gomez-Pinto Irene . . 4 Fernandez Irene . . 5 Chakrabartty Avijit . . 6 Pedroso Enrique . . 7 Gonzalez Carlos . . 8 Laurents Douglas V. . stop_ _Journal_abbreviation 'Chem. Eur. J.' _Journal_volume 16 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5314 _Page_last 5323 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KIA7H tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIA7H peptide, chain 1' $KIA7H 'KIA7H peptide, chain 2' $KIA7H 'KIA7H peptide, chain 3' $KIA7H 'KIA7H peptide, chain 4' $KIA7H 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_KIA7H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIA7H _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence XKAAAAAIKAIAAIIKAGGX loop_ _Residue_seq_code _Residue_label 1 AYA 2 LYS 3 ALA 4 ALA 5 ALA 6 ALA 7 ALA 8 ILE 9 LYS 10 ALA 11 ILE 12 ALA 13 ALA 14 ILE 15 ILE 16 LYS 17 ALA 18 GLY 19 GLY 20 HIA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AYA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N-ACETYLALANINE _BMRB_code . _PDB_code AYA _Standard_residue_derivative AYA _Molecular_mass 131.130 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 17:57:02 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? C C C N 0 . ? O O O N 0 . ? OXT OXT O N 0 . ? CT CT C N 0 . ? OT OT O N 0 . ? CM CM C N 0 . ? H H H N 0 . ? HA HA H N 0 . ? HB1 HB1 H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HXT HXT H N 0 . ? HM1 HM1 H N 0 . ? HM2 HM2 H N 0 . ? HM3 HM3 H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CT ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB CT OT ? ? SING CT CM ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? stop_ save_ save_chem_comp_HIA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'L-HISTIDINE AMIDE' _BMRB_code . _PDB_code HIA _Standard_residue_derivative HIA _Molecular_mass 154.170 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:18:29 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CG CG C N 0 . ? ND1 ND1 N N 0 . ? CD2 CD2 C N 0 . ? CE1 CE1 C N 0 . ? NE2 NE2 N N 0 . ? C C C N 0 . ? O O O N 0 . ? NXT NXT N N 0 . ? H H H N 0 . ? H2 H2 H N 0 . ? HA HA H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HD1 HD1 H N 0 . ? HD2 HD2 H N 0 . ? HE1 HE1 H N 0 . ? HXT1 HXT1 H N 0 . ? HXT2 HXT2 H N 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG ND1 ? ? DOUB CG CD2 ? ? SING ND1 CE1 ? ? SING ND1 HD1 ? ? SING CD2 NE2 ? ? SING CD2 HD2 ? ? DOUB CE1 NE2 ? ? SING CE1 HE1 ? ? DOUB C O ? ? SING C NXT ? ? SING NXT HXT1 ? ? SING NXT HXT2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KIA7H . . . . . . 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 $KIA7H 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIA7H 2.8 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium phosphate' 1 mM 'natural abundance' 'boric acid' 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KIA7H 1 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium phosphate' 1 mM 'natural abundance' 'boric acid' 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $H2O save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $H2O save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $H2O save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $D2O save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_H2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 7.45 . pH pressure 1 . atm stop_ save_ save_sample_conditions_D2O _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.6 . pH temperature 278 . K pressure 1 . atm 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 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_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $H2O $D2O stop_ _Sample_conditions_label $sample_conditions_H2O _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KIA7H peptide, chain 1' _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 1 AYA H H 8.585 0.001 1 2 1 1 AYA HA H 4.175 0.001 1 3 1 1 AYA HB1 H 1.467 0.001 1 4 1 1 AYA HB2 H 1.467 0.001 1 5 1 1 AYA HB3 H 1.467 0.001 1 6 1 1 AYA HM1 H 2.123 0.001 1 7 1 1 AYA HM2 H 2.123 0.001 1 8 1 1 AYA HM3 H 2.123 0.001 1 9 1 1 AYA CB C 18.74 0.01 1 10 2 2 LYS H H 8.564 0.001 1 11 2 2 LYS HA H 4.225 0.001 1 12 2 2 LYS HB2 H 1.820 0.001 2 13 2 2 LYS HB3 H 1.820 0.001 2 14 2 2 LYS HD2 H 1.697 0.001 2 15 2 2 LYS HD3 H 1.697 0.001 2 16 2 2 LYS HE2 H 2.985 0.001 2 17 2 2 LYS HE3 H 2.985 0.001 2 18 2 2 LYS HG2 H 1.520 0.001 2 19 2 2 LYS HG3 H 1.520 0.001 2 20 2 2 LYS CB C 32.61 0.01 1 21 3 3 ALA H H 8.334 0.001 1 22 3 3 ALA HA H 4.335 0.001 1 23 3 3 ALA HB H 1.554 0.001 1 24 3 3 ALA CB C 18.03 0.01 1 25 4 4 ALA H H 8.513 0.001 1 26 4 4 ALA HA H 3.875 0.001 1 27 4 4 ALA HB H 1.382 0.001 1 28 4 4 ALA CB C 17.38 0.01 1 29 5 5 ALA H H 8.347 0.001 1 30 5 5 ALA HA H 3.918 0.001 1 31 5 5 ALA HB H 1.482 0.001 1 32 5 5 ALA CB C 17.72 0.01 1 33 6 6 ALA H H 7.836 0.001 1 34 6 6 ALA HA H 4.170 0.001 1 35 6 6 ALA HB H 1.516 0.001 1 36 7 7 ALA H H 8.117 0.001 1 37 7 7 ALA HA H 4.188 0.001 1 38 7 7 ALA HB H 1.303 0.001 1 39 7 7 ALA CB C 17.78 0.01 1 40 8 8 ILE H H 8.354 0.001 1 41 8 8 ILE HA H 3.672 0.001 1 42 8 8 ILE HB H 1.841 0.001 1 43 8 8 ILE HD1 H 0.506 0.001 1 44 8 8 ILE HG12 H 1.259 0.001 2 45 8 8 ILE HG13 H 0.992 0.001 2 46 8 8 ILE HG2 H 0.750 0.001 1 47 8 8 ILE CD1 C 12.68 0.01 1 48 8 8 ILE CG2 C 18.20 0.01 1 49 9 9 LYS H H 7.645 0.001 1 50 9 9 LYS HA H 4.025 0.001 1 51 9 9 LYS HB2 H 1.934 0.001 1 52 9 9 LYS HB3 H 1.619 0.001 2 53 9 9 LYS HD2 H 1.699 0.001 2 54 9 9 LYS HD3 H 1.699 0.001 2 55 9 9 LYS HE2 H 3.003 0.001 2 56 9 9 LYS HE3 H 3.003 0.001 2 57 9 9 LYS HG2 H 1.450 0.01 2 58 9 9 LYS HG3 H 1.450 0.01 2 59 9 9 LYS CB C 32.42 0.01 1 60 10 10 ALA H H 7.857 0.001 1 61 10 10 ALA HA H 4.229 0.001 1 62 10 10 ALA HB H 1.581 0.001 1 63 10 10 ALA CB C 18.09 0.01 1 64 11 11 ILE H H 8.580 0.001 1 65 11 11 ILE HA H 3.553 0.001 1 66 11 11 ILE HB H 2.204 0.001 1 67 11 11 ILE HD1 H 0.711 0.001 1 68 11 11 ILE HG12 H 1.880 0.001 2 69 11 11 ILE HG13 H 0.911 0.001 2 70 11 11 ILE HG2 H 0.791 0.001 1 71 11 11 ILE CA C 65.64 0.01 1 72 11 11 ILE CD1 C 13.89 0.01 1 73 11 11 ILE CG2 C 16.87 0.01 1 74 12 12 ALA H H 9.064 0.001 1 75 12 12 ALA HA H 3.857 0.001 1 76 12 12 ALA HB H 1.510 0.001 1 77 12 12 ALA CB C 17.90 0.01 1 78 13 13 ALA H H 7.818 0.001 1 79 13 13 ALA HA H 4.233 0.001 1 80 13 13 ALA HB H 1.557 0.001 1 81 13 13 ALA CB C 17.59 0.01 1 82 14 14 ILE H H 7.476 0.001 1 83 14 14 ILE HA H 3.783 0.001 1 84 14 14 ILE HB H 2.062 0.001 1 85 14 14 ILE HD1 H 0.802 0.001 1 86 14 14 ILE HG12 H 1.753 0.001 2 87 14 14 ILE HG13 H 1.202 0.001 2 88 14 14 ILE HG2 H 0.984 0.001 1 89 14 14 ILE CA C 64.55 0.01 1 90 14 14 ILE CD1 C 14.50 0.01 1 91 14 14 ILE CG2 C 16.90 0.01 1 92 15 15 ILE H H 8.019 0.001 1 93 15 15 ILE HA H 3.782 0.001 1 94 15 15 ILE HB H 2.252 0.001 1 95 15 15 ILE HD1 H 0.676 0.001 1 96 15 15 ILE HG12 H 1.582 0.001 2 97 15 15 ILE HG13 H 1.334 0.001 2 98 15 15 ILE HG2 H 0.932 0.001 1 99 15 15 ILE CD1 C 10.55 0.01 1 100 15 15 ILE CG2 C 17.28 0.01 1 101 16 16 LYS H H 8.421 0.001 1 102 16 16 LYS HA H 4.145 0.001 1 103 16 16 LYS HB2 H 1.890 0.001 2 104 16 16 LYS HB3 H 1.966 0.001 2 105 16 16 LYS HD2 H 1.693 0.001 2 106 16 16 LYS HD3 H 1.693 0.001 2 107 16 16 LYS HE2 H 2.974 0.001 2 108 16 16 LYS HE3 H 2.974 0.001 2 109 16 16 LYS CB C 32.10 0.01 1 110 17 17 ALA H H 8.318 0.001 1 111 17 17 ALA HA H 4.169 0.001 1 112 17 17 ALA HB H 1.514 0.001 1 113 17 17 ALA CB C 17.90 0.01 1 114 18 18 GLY H H 7.579 0.001 1 115 18 18 GLY HA2 H 4.175 0.001 2 116 18 18 GLY HA3 H 3.547 0.001 2 117 19 19 GLY H H 7.741 0.001 1 118 19 19 GLY HA2 H 3.825 0.001 2 119 19 19 GLY HA3 H 3.873 0.001 2 120 20 20 HIA H H 7.799 0.001 1 121 20 20 HIA HA H 4.454 0.001 1 122 20 20 HIA HB2 H 3.065 0.001 2 123 20 20 HIA HB3 H 2.957 0.001 2 124 20 20 HIA HD2 H 7.022 0.001 1 125 20 20 HIA HE1 H 7.625 0.001 1 126 20 20 HIA HXT1 H 7.745 0.001 1 127 20 20 HIA HXT2 H 7.745 0.001 1 stop_ save_