data_20054 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Tetramer of KIA7W peptide ; _BMRB_accession_number 20054 _BMRB_flat_file_name bmr20054.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" 114 "13C chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16023 'KIA7H tetramer' 15391 'KIA7 peptide tetramer' 15392 'KIA7F peptide tetramer' 20055 'KIA7H 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 'KIA7W tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KIA7W peptide, chain 1' $KIA7W 'KIA7W peptide, chain 2' $KIA7W 'KIA7W peptide, chain 3' $KIA7W 'KIA7W peptide, chain 4' $KIA7W 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_KIA7W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KIA7W _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 LTN 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_LTN _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-TRYPTOPHANAMIDE _BMRB_code . _PDB_code LTN _Standard_residue_derivative LTN _Molecular_mass 203.240 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:43:48 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons NH3 NH3 N N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CG CG C N 0 . ? CD2 CD2 C N 0 . ? CE2 CE2 C N 0 . ? CE3 CE3 C N 0 . ? CD1 CD1 C N 0 . ? NE1 NE1 N N 0 . ? CZ2 CZ2 C N 0 . ? CZ3 CZ3 C N 0 . ? CH2 CH2 C N 0 . ? C C C N 0 . ? O O O N 0 . ? N N N N 0 . ? HH31 HH31 H N 0 . ? HH32 HH32 H N 0 . ? HA HA H N 0 . ? HB1 HB1 H N 0 . ? HB2 HB2 H N 0 . ? HE3 HE3 H N 0 . ? HD1 HD1 H N 0 . ? HE1 HE1 H N 0 . ? HZ2 HZ2 H N 0 . ? HZ3 HZ3 H N 0 . ? HH2 HH2 H N 0 . ? HN1 HN1 H N 0 . ? HN2 HN2 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 NH3 CA ? ? SING NH3 HH31 ? ? SING NH3 HH32 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD2 ? ? DOUB CG CD1 ? ? DOUB CD2 CE2 ? ? SING CD2 CE3 ? ? SING CE2 NE1 ? ? SING CE2 CZ2 ? ? DOUB CE3 CZ3 ? ? SING CE3 HE3 ? ? SING CD1 NE1 ? ? SING CD1 HD1 ? ? SING NE1 HE1 ? ? DOUB CZ2 CH2 ? ? SING CZ2 HZ2 ? ? SING CZ3 CH2 ? ? SING CZ3 HZ3 ? ? SING CH2 HH2 ? ? DOUB C O ? ? SING C N ? ? SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KIA7W . . . . . . 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 $KIA7W '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 $KIA7W 3.04 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium acetate' 5 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 $KIA7W 3.9 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'sodium acetate' 10 mM [U-2H] 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-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 288 . K pH 5.20 . 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* 4.90 . pH temperature 298 . 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_ _Software_label $SPARKY stop_ 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 'KIA7W 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 8.517 0.001 1 2 1 1 AYA HA H 4.221 0.001 1 3 1 1 AYA HB1 H 1.484 0.001 1 4 1 1 AYA HB2 H 1.484 0.001 1 5 1 1 AYA HB3 H 1.484 0.001 1 6 1 1 AYA HM1 H 2.157 0.001 1 7 1 1 AYA HM2 H 2.157 0.001 1 8 1 1 AYA HM3 H 2.157 0.001 1 9 1 1 AYA CA C 55.15 0.01 1 10 1 1 AYA CB C 18.99 0.01 1 11 2 2 LYS H H 8.516 0.001 1 12 2 2 LYS HA H 4.218 0.001 1 13 2 2 LYS HB2 H 1.904 0.001 2 14 2 2 LYS HB3 H 1.703 0.001 2 15 2 2 LYS HD2 H 1.569 0.001 2 16 2 2 LYS HD3 H 1.569 0.001 2 17 2 2 LYS HE2 H 3.008 0.001 2 18 2 2 LYS HE3 H 3.008 0.001 2 19 2 2 LYS HG2 H 1.420 0.001 2 20 2 2 LYS HG3 H 1.420 0.001 2 21 2 2 LYS HZ H 7.568 0.001 1 22 2 2 LYS CA C 58.26 0.01 1 23 2 2 LYS CB C 29.21 0.01 1 24 2 2 LYS CG C 25.28 0.01 1 25 3 3 ALA H H 8.316 0.001 1 26 3 3 ALA HA H 4.390 0.001 1 27 3 3 ALA HB H 1.671 0.001 1 28 3 3 ALA CA C 54.30 0.01 1 29 3 3 ALA CB C 18.52 0.01 1 30 4 4 ALA H H 8.569 0.001 1 31 4 4 ALA HA H 3.840 0.001 1 32 4 4 ALA HB H 1.229 0.001 1 33 4 4 ALA CA C 55.35 0.01 1 34 4 4 ALA CB C 17.46 0.01 1 35 5 5 ALA H H 8.249 0.001 1 36 5 5 ALA HA H 3.713 0.001 1 37 5 5 ALA HB H 1.470 0.001 1 38 5 5 ALA CA C 55.03 0.01 1 39 5 5 ALA CB C 17.91 0.01 1 40 6 6 ALA H H 7.764 0.001 1 41 6 6 ALA HA H 4.135 0.001 1 42 6 6 ALA HB H 1.539 0.001 1 43 6 6 ALA CA C 54.76 0.01 1 44 6 6 ALA CB C 18.22 0.01 1 45 7 7 ALA H H 7.970 0.001 1 46 7 7 ALA HA H 4.205 0.001 1 47 7 7 ALA HB H 1.373 0.001 1 48 7 7 ALA CA C 55.08 0.01 1 49 7 7 ALA CB C 19.20 0.01 1 50 8 8 ILE H H 8.206 0.001 1 51 8 8 ILE HA H 3.431 0.001 1 52 8 8 ILE HB H 1.320 0.001 1 53 8 8 ILE HD1 H 0.035 0.001 1 54 8 8 ILE HG12 H 0.619 0.001 2 55 8 8 ILE HG13 H 0.292 0.001 2 56 8 8 ILE HG2 H -0.09 0.001 1 57 8 8 ILE CA C 62.38 0.01 1 58 8 8 ILE CB C 36.22 0.01 1 59 8 8 ILE CD1 C 12.66 0.01 1 60 8 8 ILE CG1 C 28.43 0.01 1 61 8 8 ILE CG2 C 17.23 0.01 1 62 9 9 LYS H H 7.526 0.001 1 63 9 9 LYS HA H 3.934 0.001 1 64 9 9 LYS HB2 H 1.907 0.001 2 65 9 9 LYS HB3 H 1.738 0.001 2 66 9 9 LYS HD2 H 1.474 0.001 2 67 9 9 LYS HD3 H 1.474 0.001 2 68 9 9 LYS HE2 H 3.033 0.001 2 69 9 9 LYS HE3 H 3.033 0.001 2 70 9 9 LYS HG2 H 1.626 0.001 2 71 9 9 LYS HG3 H 1.626 0.001 2 72 9 9 LYS HZ H 7.638 0.001 1 73 9 9 LYS CA C 59.79 0.01 1 74 9 9 LYS CB C 29.48 0.01 1 75 9 9 LYS CE C 41.97 0.01 1 76 9 9 LYS CG C 25.63 0.01 1 77 10 10 ALA H H 7.755 0.001 1 78 10 10 ALA HA H 4.223 0.001 1 79 10 10 ALA HB H 1.569 0.001 1 80 10 10 ALA CA C 54.26 0.01 1 81 10 10 ALA CB C 17.98 0.01 1 82 11 11 ILE H H 8.540 0.001 1 83 11 11 ILE HA H 3.528 0.001 1 84 11 11 ILE HB H 1.789 0.001 1 85 11 11 ILE HD1 H 0.644 0.001 1 86 11 11 ILE HG12 H 0.852 0.001 2 87 11 11 ILE HG13 H 2.151 0.001 2 88 11 11 ILE HG2 H 0.747 0.001 1 89 11 11 ILE CA C 65.94 0.01 1 90 11 11 ILE CB C 38.22 0.01 1 91 11 11 ILE CD1 C 13.96 0.01 1 92 11 11 ILE CG1 C 30.31 0.01 1 93 11 11 ILE CG2 C 17.19 0.01 1 94 12 12 ALA H H 9.097 0.001 1 95 12 12 ALA HA H 3.879 0.001 1 96 12 12 ALA HB H 1.541 0.001 1 97 12 12 ALA CA C 55.60 0.01 1 98 13 13 ALA H H 7.791 0.001 1 99 13 13 ALA HA H 4.234 0.001 1 100 13 13 ALA HB H 1.575 0.001 1 101 14 14 ILE H H 7.446 0.001 1 102 14 14 ILE HA H 3.783 0.001 1 103 14 14 ILE HB H 2.096 0.001 1 104 14 14 ILE HD1 H 0.808 0.001 1 105 14 14 ILE HG12 H 1.817 0.001 2 106 14 14 ILE HG13 H 1.147 0.001 2 107 14 14 ILE HG2 H 1.036 0.001 1 108 14 14 ILE CA C 65.17 0.01 1 109 14 14 ILE CB C 38.60 0.01 1 110 14 14 ILE CD1 C 14.80 0.01 1 111 14 14 ILE CG2 C 17.01 0.01 1 112 15 15 ILE H H 8.076 0.001 1 113 15 15 ILE HA H 4.196 0.001 1 114 15 15 ILE HB H 2.349 0.001 1 115 15 15 ILE HD1 H 0.683 0.001 1 116 15 15 ILE HG12 H 1.757 0.001 2 117 15 15 ILE HG13 H 1.285 0.001 2 118 15 15 ILE HG2 H 1.047 0.001 1 119 15 15 ILE CA C 62.13 0.01 1 120 15 15 ILE CB C 36.37 0.01 1 121 15 15 ILE CD1 C 10.68 0.01 1 122 15 15 ILE CG1 C 28.24 0.01 1 123 15 15 ILE CG2 C 18.32 0.01 1 124 16 16 LYS H H 8.582 0.001 1 125 16 16 LYS HA H 4.117 0.001 1 126 16 16 LYS HB2 H 1.902 0.001 2 127 16 16 LYS HB3 H 1.997 0.001 2 128 16 16 LYS HD2 H 1.708 0.001 2 129 16 16 LYS HD3 H 1.708 0.001 2 130 16 16 LYS HE2 H 2.994 0.001 2 131 16 16 LYS HE3 H 2.994 0.001 2 132 16 16 LYS HG2 H 1.410 0.001 2 133 16 16 LYS HG3 H 1.410 0.001 2 134 16 16 LYS HZ H 7.573 0.001 1 135 16 16 LYS CA C 59.05 0.01 1 136 16 16 LYS CB C 32.55 0.01 1 137 16 16 LYS CE C 41.99 0.01 1 138 17 17 ALA H H 8.211 0.001 1 139 17 17 ALA HA H 4.102 0.001 1 140 17 17 ALA HB H 1.508 0.001 1 141 17 17 ALA CA C 54.66 0.01 1 142 18 18 GLY H H 7.391 0.001 1 143 18 18 GLY HA2 H 3.692 0.001 2 144 18 18 GLY HA3 H 2.785 0.001 2 145 19 19 GLY H H 7.391 0.001 1 146 19 19 GLY HA2 H 3.717 0.001 2 147 19 19 GLY HA3 H 3.717 0.001 2 148 19 19 GLY CA C 44.33 0.01 1 149 20 20 LTN H H 7.300 0.01 1 150 20 20 LTN HA H 4.550 0.001 1 151 20 20 LTN HB2 H 3.014 0.001 2 152 20 20 LTN HB3 H 3.284 0.001 2 153 20 20 LTN HD1 H 7.294 0.001 1 154 20 20 LTN HE1 H 10.207 0.001 1 155 20 20 LTN HE3 H 7.821 0.01 1 156 20 20 LTN HH2 H 6.948 0.01 1 157 20 20 LTN HH31 H 7.156 0.01 2 158 20 20 LTN HH32 H 7.738 0.01 2 159 20 20 LTN HZ2 H 7.279 0.01 1 160 20 20 LTN HZ3 H 6.940 0.01 1 161 20 20 LTN CA C 58.78 0.01 1 162 20 20 LTN CB C 29.32 0.01 1 stop_ save_