data_19658 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution NMR structure of maximin-4 in SDS micelles ; _BMRB_accession_number 19658 _BMRB_flat_file_name bmr19658.str _Entry_type original _Submission_date 2013-12-05 _Accession_date 2013-12-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The structure of maximin-4, a 27-residue antimicrobial peptide from Bombina Maxima was solved in membrane-mimetic environments by NMR spectroscopy. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Toke Orsolya . . 2 Banoczi Zoltan . . 3 Kiraly Peter . . 4 Heinzmann Ralf . . 5 Burck Jochen . . 6 Ulrich Anne S. . 7 Hudecz Ferenc . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-23 original BMRB . stop_ _Original_release_date 2013-12-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A kinked antimicrobial peptide fromBombina maxima. I. Three-dimensional structure determined by NMR in membrane-mimicking environments ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21234559 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Toke Orsolya . . 2 Banoczi Zoltan . . 3 Kiraly Peter . . 4 Heinzmann Ralf . . 5 Burck Jochen . . 6 Ulrich Anne S. . 7 Hudecz Ferenc . . stop_ _Journal_abbreviation 'Eur. Biophys. J.' _Journal_volume 40 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 447 _Page_last 462 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name maximin-4 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label maximin-4 $maximin-4 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_maximin-4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common maximin-4 _Molecular_mass 2617.163 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GIGGVLLSAGKAALKGLAKV LAEKYAN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ILE 3 3 GLY 4 4 GLY 5 5 VAL 6 6 LEU 7 7 LEU 8 8 SER 9 9 ALA 10 10 GLY 11 11 LYS 12 12 ALA 13 13 ALA 14 14 LEU 15 15 LYS 16 16 GLY 17 17 LEU 18 18 ALA 19 19 LYS 20 20 VAL 21 21 LEU 22 22 ALA 23 23 GLU 24 24 LYS 25 25 TYR 26 26 ALA 27 27 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 APD AP00061 maximin-4 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $maximin-4 'large-webbed bell toad' 161274 Eukaryota Metazoa Bombina maxima stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $maximin-4 'chemical synthesis' . not applicable . 'not applicable' 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_maximin-4-SDS _Saveframe_category sample _Sample_type solution _Details ; 2.8 mg lyophilized maximin-4 (MW =2,612) in 700 microliter 10 mM sodium-phosphate buffer (pH=5.0) containing 200 mM d25-SDS and 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $maximin-4 . mM 1 1.2 'natural abundance' sodium-phosphate 10 mM . . 'natural abundance' d25-sodium-dodecyl-sulfate 200 mM . . '[U-100% 2H]' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address Accelrys . . stop_ loop_ _Task 'peak picking' processing stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR System' _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 $maximin-4-SDS save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $maximin-4-SDS save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $maximin-4-SDS save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $maximin-4-SDS 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' 220 . mM pH 5.0 . pH pressure 1 . atm temperature 313 . 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 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 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' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $maximin-4-SDS stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name maximin-4 _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 4.01 0.005 1 2 1 1 GLY HA3 H 4.01 0.005 1 3 2 2 ILE H H 8.65 0.005 1 4 2 2 ILE HA H 4.11 0.005 1 5 2 2 ILE HB H 1.97 0.005 1 6 2 2 ILE HG12 H 1.57 0.005 2 7 2 2 ILE HG13 H 1.57 0.005 2 8 2 2 ILE HG2 H 0.99 0.005 1 9 2 2 ILE HD1 H 0.99 0.005 1 10 3 3 GLY H H 8.54 0.005 1 11 3 3 GLY HA2 H 3.73 0.005 2 12 3 3 GLY HA3 H 3.73 0.005 2 13 4 4 GLY H H 7.97 0.005 1 14 4 4 GLY HA2 H 3.91 0.005 2 15 4 4 GLY HA3 H 4.08 0.005 2 16 5 5 VAL H H 7.81 0.005 1 17 5 5 VAL HA H 3.89 0.005 1 18 5 5 VAL HB H 2.28 0.005 1 19 5 5 VAL HG1 H 1.12 0.005 2 20 5 5 VAL HG2 H 1 0.005 2 21 6 6 LEU H H 8.29 0.005 1 22 6 6 LEU HA H 4.09 0.005 1 23 6 6 LEU HB2 H 1.96 0.005 2 24 6 6 LEU HB3 H 1.79 0.005 2 25 6 6 LEU HG H 1.37 0.005 1 26 6 6 LEU HD1 H 0.97 0.005 2 27 6 6 LEU HD2 H 0.94 0.005 2 28 7 7 LEU H H 8.05 0.005 1 29 7 7 LEU HA H 4.08 0.005 1 30 7 7 LEU HB2 H 2 0.005 2 31 7 7 LEU HB3 H 1.89 0.005 2 32 7 7 LEU HG H 1.32 0.005 1 33 7 7 LEU HD1 H 0.86 0.005 2 34 7 7 LEU HD2 H 0.99 0.005 2 35 8 8 SER H H 7.97 0.005 1 36 8 8 SER HA H 4.22 0.005 1 37 9 9 ALA H H 8.45 0.005 1 38 9 9 ALA HA H 4.09 0.005 1 39 9 9 ALA HB H 1.52 0.005 1 40 10 10 GLY H H 8.79 0.005 1 41 10 10 GLY HA2 H 3.66 0.005 2 42 10 10 GLY HA3 H 3.73 0.005 2 43 11 11 LYS H H 8.42 0.005 1 44 11 11 LYS HA H 3.89 0.005 1 45 11 11 LYS HB2 H 1.99 0.005 2 46 11 11 LYS HB3 H 1.8 0.005 2 47 11 11 LYS HG2 H 1.42 0.005 2 48 11 11 LYS HG3 H 1.28 0.005 2 49 11 11 LYS HD2 H 1.7 0.005 2 50 11 11 LYS HD3 H 1.53 0.005 2 51 11 11 LYS HE2 H 2.98 0.005 1 52 11 11 LYS HE3 H 2.98 0.005 1 53 12 12 ALA H H 8.42 0.005 1 54 12 12 ALA HA H 4.22 0.005 1 55 12 12 ALA HB H 1.53 0.005 1 56 13 13 ALA H H 7.75 0.005 1 57 13 13 ALA HA H 4.15 0.005 1 58 13 13 ALA HB H 1.58 0.005 1 59 14 14 LEU H H 8.21 0.005 1 60 14 14 LEU HA H 4.08 0.005 1 61 14 14 LEU HB2 H 1.95 0.005 2 62 14 14 LEU HB3 H 1.35 0.005 2 63 14 14 LEU HG H 1.53 0.005 1 64 14 14 LEU HD1 H 0.89 0.005 2 65 14 14 LEU HD2 H 0.91 0.005 2 66 15 15 LYS H H 8.17 0.005 1 67 15 15 LYS HA H 3.95 0.005 1 68 15 15 LYS HB2 H 1.96 0.005 2 69 15 15 LYS HB3 H 1.78 0.005 2 70 15 15 LYS HG2 H 1.43 0.005 1 71 15 15 LYS HG3 H 1.43 0.005 1 72 15 15 LYS HD2 H 1.67 0.005 1 73 15 15 LYS HD3 H 1.67 0.005 1 74 15 15 LYS HE2 H 3 0.005 1 75 15 15 LYS HE3 H 3 0.005 1 76 16 16 GLY H H 8.28 0.005 1 77 16 16 GLY HA2 H 3.72 0.005 2 78 16 16 GLY HA3 H 3.9 0.005 2 79 17 17 LEU H H 8.54 0.005 1 80 17 17 LEU HA H 3.99 0.005 1 81 17 17 LEU HB2 H 1.97 0.005 2 82 17 17 LEU HB3 H 1.8 0.005 2 83 17 17 LEU HG H 1.51 0.005 1 84 17 17 LEU HD1 H 1 0.005 2 85 17 17 LEU HD2 H 0.94 0.005 2 86 18 18 ALA H H 8.42 0.005 1 87 18 18 ALA HA H 3.97 0.005 1 88 18 18 ALA HB H 1.57 0.005 1 89 19 19 LYS H H 7.82 0.005 1 90 19 19 LYS HA H 4.04 0.005 1 91 19 19 LYS HB2 H 2.06 0.005 2 92 19 19 LYS HB3 H 1.78 0.005 2 93 19 19 LYS HG2 H 1.29 0.005 2 94 19 19 LYS HG3 H 1.43 0.005 2 95 19 19 LYS HD2 H 1.69 0.005 2 96 19 19 LYS HD3 H 1.5 0.005 2 97 19 19 LYS HE2 H 3.02 0.005 1 98 19 19 LYS HE3 H 3.02 0.005 1 99 20 20 VAL H H 7.93 0.005 1 100 20 20 VAL HA H 3.83 0.005 1 101 20 20 VAL HB H 2.33 0.005 1 102 20 20 VAL HG1 H 1.16 0.005 2 103 20 20 VAL HG2 H 1.03 0.005 2 104 21 21 LEU H H 8.46 0.005 1 105 21 21 LEU HA H 4.12 0.005 1 106 21 21 LEU HB2 H 1.96 0.005 2 107 21 21 LEU HB3 H 1.79 0.005 2 108 21 21 LEU HG H 1.32 0.005 1 109 21 21 LEU HD1 H 1.01 0.005 2 110 21 21 LEU HD2 H 0.92 0.005 2 111 22 22 ALA H H 8.54 0.005 1 112 22 22 ALA HA H 4.1 0.005 1 113 22 22 ALA HB H 1.57 0.005 1 114 23 23 GLU H H 8.02 0.005 1 115 23 23 GLU HA H 4.09 0.005 1 116 23 23 GLU HB2 H 2.27 0.005 2 117 23 23 GLU HB3 H 2.18 0.005 2 118 23 23 GLU HG2 H 2.6 0.005 2 119 23 23 GLU HG3 H 2.48 0.005 2 120 24 24 LYS H H 8.11 0.005 1 121 24 24 LYS HA H 4.1 0.005 1 122 24 24 LYS HB2 H 1.92 0.005 2 123 24 24 LYS HB3 H 1.83 0.005 2 124 24 24 LYS HG2 H 1.29 0.005 2 125 24 24 LYS HG3 H 1.47 0.005 2 126 24 24 LYS HD2 H 1.66 0.005 1 127 24 24 LYS HD3 H 1.66 0.005 1 128 24 24 LYS HE2 H 2.98 0.005 1 129 24 24 LYS HE3 H 2.98 0.005 1 130 25 25 TYR H H 8.31 0.005 1 131 25 25 TYR HA H 4.35 0.005 1 132 25 25 TYR HB2 H 3.18 0.005 2 133 25 25 TYR HB3 H 2.96 0.005 2 134 25 25 TYR HD1 H 7.16 0.005 3 135 25 25 TYR HD2 H 7.16 0.005 3 136 25 25 TYR HE1 H 6.83 0.005 3 137 25 25 TYR HE2 H 6.83 0.005 3 138 26 26 ALA H H 8.16 0.005 1 139 26 26 ALA HA H 4.2 0.005 1 140 26 26 ALA HB H 1.52 0.005 1 141 27 27 ASN H H 7.89 0.005 1 142 27 27 ASN HA H 4.66 0.005 1 143 27 27 ASN HB2 H 2.88 0.005 2 144 27 27 ASN HB3 H 2.79 0.005 2 stop_ save_