data_19874 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of kalata B1[W23WW] ; _BMRB_accession_number 19874 _BMRB_flat_file_name bmr19874.str _Entry_type original _Submission_date 2014-03-26 _Accession_date 2014-03-26 _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 Henriques 'Sonia Troeira' . . 2 Huang Yen-Hua . . 3 Chaousis Stephanie . . 4 Wang Conan . . 5 Craik David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-26 original BMRB . stop_ _Original_release_date 2015-05-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Anticancer and toxic properties of cyclotides are dependent on phosphatidylethanolamine phospholipid targeting ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25099014 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Henriques 'Sonia Troeira' . . 2 Huang Yen-Hua . . 3 Chaousis Stephanie . . 4 Wang Conan . . 5 Craik David . . stop_ _Journal_abbreviation Chembiochem _Journal_volume 15 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1956 _Page_last 1965 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'kalata B1[W23WW]' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'kalata B1[W23WW]' $kalata_B1-W23WW 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_kalata_B1-W23WW _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'kalata B1[W23WW]' _Molecular_mass 3103.556 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GLPVCGETCVGGTCNTPGCT CSWWPVCTRN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 PRO 4 4 VAL 5 5 CYS 6 6 GLY 7 7 GLU 8 8 THR 9 9 CYS 10 10 VAL 11 11 GLY 12 12 GLY 13 13 THR 14 14 CYS 15 15 ASN 16 16 THR 17 17 PRO 18 18 GLY 19 19 CYS 20 20 THR 21 21 CYS 22 22 SER 23 23 TRP 24 24 TRP 25 25 PRO 26 26 VAL 27 27 CYS 28 28 THR 29 29 ARG 30 30 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-12 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 PDB 1KAL "Elucidation Of The Primary And Three-Dimensional Structure Of The Uterotonic Polypeptide Kalata B1" 70.00 29 100.00 100.00 1.68e-03 PDB 2MN1 "Solution Structure Of Kalata B1[w23ww]" 100.00 30 100.00 100.00 8.92e-11 PIR A56283 "kalata B1 [validated] - Oldenlandia affinis" 70.00 29 100.00 100.00 1.41e-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 $kalata_B1-W23WW . . . . . . 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 $kalata_B1-W23WW 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '30% v/v acetonitrile' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $kalata_B1-W23WW 1 mM 'natural abundance' acetonitrile 30 v/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 0 . M pH 3.5 . 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 acetonitrile H 1 'methyl protons' ppm 1.94 internal direct . . . 1.00000000 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-1H TOCSY' '2D 1H-1H 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 'kalata B1[W23WW]' _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 GLY HA2 H 4.141 0.004 . 2 1 1 GLY HA3 H 3.418 0.005 . 3 2 2 LEU H H 7.598 0.004 . 4 2 2 LEU HA H 4.927 0.003 . 5 2 2 LEU HB2 H 1.584 0.007 . 6 2 2 LEU HB3 H 1.822 0.003 . 7 2 2 LEU HG H 1.302 0.003 . 8 2 2 LEU HD2 H 0.858 0.003 . 9 3 3 PRO HA H 4.974 0.003 . 10 3 3 PRO HB2 H 1.515 0.003 . 11 3 3 PRO HB3 H 2.381 0.003 . 12 3 3 PRO HG2 H 1.954 0.016 . 13 3 3 PRO HG3 H 1.96 0.017 . 14 3 3 PRO HD2 H 3.579 0.003 . 15 3 3 PRO HD3 H 3.578 0.004 . 16 4 4 VAL H H 7.947 0.003 . 17 4 4 VAL HA H 4.556 0.001 . 18 4 4 VAL HB H 2.476 0.002 . 19 4 4 VAL HG1 H 0.735 0.009 . 20 4 4 VAL HG2 H 0.739 0.009 . 21 5 5 CYS H H 8.087 0.002 . 22 5 5 CYS HA H 4.296 0.003 . 23 5 5 CYS HB2 H 2.921 0.002 . 24 5 5 CYS HB3 H 3.235 0.005 . 25 6 6 GLY H H 8.395 0.002 . 26 6 6 GLY HA2 H 3.687 0.004 . 27 6 6 GLY HA3 H 3.619 0.002 . 28 7 7 GLU H H 6.931 0.003 . 29 7 7 GLU HA H 4.666 0.007 . 30 7 7 GLU HB2 H 2.306 0.004 . 31 7 7 GLU HB3 H 2.306 0.004 . 32 7 7 GLU HG2 H 1.827 0.007 . 33 7 7 GLU HG3 H 1.888 0.002 . 34 8 8 THR H H 8.194 0.002 . 35 8 8 THR HA H 4.671 0.005 . 36 8 8 THR HB H 4.26 0.003 . 37 8 8 THR HG2 H 0.979 0.003 . 38 9 9 CYS H H 8.527 0.002 . 39 9 9 CYS HA H 4.825 0.004 . 40 9 9 CYS HB2 H 3.014 0.004 . 41 9 9 CYS HB3 H 2.759 0.003 . 42 10 10 VAL H H 8.494 0.002 . 43 10 10 VAL HA H 3.725 0.004 . 44 10 10 VAL HB H 1.918 0.007 . 45 10 10 VAL HG1 H 0.845 0.003 . 46 10 10 VAL HG2 H 0.902 0.004 . 47 11 11 GLY H H 8.571 0.003 . 48 11 11 GLY HA2 H 3.727 0.004 . 49 11 11 GLY HA3 H 4.129 0.005 . 50 12 12 GLY H H 8.164 0.002 . 51 12 12 GLY HA2 H 3.949 0.007 . 52 12 12 GLY HA3 H 4.281 0.002 . 53 13 13 THR H H 7.671 0.004 . 54 13 13 THR HA H 4.607 0.002 . 55 13 13 THR HB H 3.997 0.002 . 56 13 13 THR HG2 H 1.034 0.003 . 57 14 14 CYS H H 8.397 0.002 . 58 14 14 CYS HA H 4.602 0.001 . 59 14 14 CYS HB2 H 3.059 0.005 . 60 14 14 CYS HB3 H 2.638 0.003 . 61 15 15 ASN H H 9.921 0.004 . 62 15 15 ASN HA H 4.598 0.005 . 63 15 15 ASN HB2 H 2.653 0.002 . 64 15 15 ASN HB3 H 2.653 0.002 . 65 15 15 ASN HD21 H 7.504 0.001 . 66 15 15 ASN HD22 H 6.739 0.003 . 67 16 16 THR H H 8.874 0.002 . 68 16 16 THR HA H 4.324 0.003 . 69 16 16 THR HB H 4.156 0.002 . 70 16 16 THR HG2 H 1.219 0.003 . 71 17 17 PRO HA H 4.142 0.004 . 72 17 17 PRO HB2 H 1.794 0.006 . 73 17 17 PRO HB3 H 2.207 0.002 . 74 17 17 PRO HG2 H 2.038 0.004 . 75 17 17 PRO HG3 H 1.903 0.007 . 76 17 17 PRO HD2 H 4.037 0.004 . 77 17 17 PRO HD3 H 3.59 0.003 . 78 18 18 GLY H H 8.618 0.001 . 79 18 18 GLY HA2 H 4.089 0.003 . 80 18 18 GLY HA3 H 3.566 0.003 . 81 19 19 CYS H H 7.795 0.004 . 82 19 19 CYS HA H 5.269 0.004 . 83 19 19 CYS HB2 H 3.822 0.003 . 84 19 19 CYS HB3 H 2.486 0.003 . 85 20 20 THR H H 9.345 0.004 . 86 20 20 THR HA H 4.544 0.003 . 87 20 20 THR HB H 3.943 0.002 . 88 20 20 THR HG2 H 1.036 0.002 . 89 21 21 CYS H H 8.85 0.002 . 90 21 21 CYS HA H 4.859 0.004 . 91 21 21 CYS HB2 H 2.479 0.005 . 92 21 21 CYS HB3 H 3.34 0.004 . 93 22 22 SER H H 8.04 0.002 . 94 22 22 SER HA H 4.218 0.005 . 95 22 22 SER HB2 H 3.441 0.002 . 96 22 22 SER HB3 H 3.589 0.004 . 97 23 23 TRP H H 7.989 0.001 . 98 23 23 TRP HA H 4.817 0.005 . 99 23 23 TRP HB2 H 2.857 0.004 . 100 23 23 TRP HB3 H 3.139 0.004 . 101 23 23 TRP HD1 H 7.088 0.003 . 102 23 23 TRP HE1 H 9.937 0.002 . 103 23 23 TRP HE3 H 7.298 0.002 . 104 23 23 TRP HZ2 H 7.344 0.002 . 105 23 23 TRP HZ3 H 6.957 0.001 . 106 23 23 TRP HH2 H 7.088 0.002 . 107 24 24 TRP H H 8.101 0.002 . 108 24 24 TRP HA H 4.076 0.004 . 109 24 24 TRP HB2 H 3.041 0.006 . 110 24 24 TRP HB3 H 3.191 0.003 . 111 24 24 TRP HD1 H 7.325 0.002 . 112 24 24 TRP HE1 H 10.111 0.001 . 113 24 24 TRP HE3 H 7.476 0.003 . 114 24 24 TRP HZ2 H 7.426 0.002 . 115 24 24 TRP HZ3 H 6.961 0.002 . 116 24 24 TRP HH2 H 7.091 0.004 . 117 25 25 PRO HA H 3.484 0.003 . 118 25 25 PRO HB2 H 1.598 0.003 . 119 25 25 PRO HB3 H -0.524 0.005 . 120 25 25 PRO HG2 H 0.982 0.003 . 121 25 25 PRO HG3 H 1.057 0.008 . 122 25 25 PRO HD2 H 2.905 0.006 . 123 25 25 PRO HD3 H 2.905 0.006 . 124 26 26 VAL H H 9.062 0.003 . 125 26 26 VAL HA H 3.82 0.004 . 126 26 26 VAL HB H 2.102 0.004 . 127 26 26 VAL HG1 H 0.796 0.004 . 128 26 26 VAL HG2 H 0.676 0.002 . 129 27 27 CYS H H 7.324 0.003 . 130 27 27 CYS HA H 4.859 0.006 . 131 27 27 CYS HB2 H 3.069 0.008 . 132 27 27 CYS HB3 H 2.673 0.007 . 133 28 28 THR H H 9.335 0.002 . 134 28 28 THR HA H 4.929 0.004 . 135 28 28 THR HB H 3.65 0.001 . 136 28 28 THR HG2 H 0.754 0.005 . 137 29 29 ARG H H 8.645 0.003 . 138 29 29 ARG HA H 4.705 0.005 . 139 29 29 ARG HB2 H 1.51 0.009 . 140 29 29 ARG HB3 H 1.594 0.005 . 141 29 29 ARG HG2 H 1.282 0.004 . 142 29 29 ARG HG3 H 1.281 0.004 . 143 29 29 ARG HD2 H 3.054 0.003 . 144 29 29 ARG HD3 H 3.053 0.002 . 145 29 29 ARG HE H 6.844 0.004 . 146 30 30 ASN H H 9.406 0.001 . 147 30 30 ASN HA H 4.284 0.002 . 148 30 30 ASN HB2 H 2.729 0.004 . 149 30 30 ASN HB3 H 2.999 0.006 . 150 30 30 ASN HD21 H 7.447 0.001 . 151 30 30 ASN HD22 H 6.803 0.003 . stop_ save_