data_17281 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational and membrane interactins studies of antimicrobial peptide Alyteserin-1C ; _BMRB_accession_number 17281 _BMRB_flat_file_name bmr17281.str _Entry_type new _Submission_date 2010-11-03 _Accession_date 2010-11-03 _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 Subasinghage Anuhsa P. . 2 Hewage Chandralal M. . 3 Conlon Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 106 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-24 update BMRB 'update entry citation' 2011-05-18 oirginal author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational and membrane interaction studies of the antimicrobial peptide alyteserin-1c and its analogue [E4K]alyteserin-1c.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21565166 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Subasinghage Anusha P. . 2 Conlon Donal . . 3 Hewage 'J. Michael' . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1808 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1975 _Page_last 1984 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Alyteserin-1C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Alyteserin-1C $Alyteserin-1C 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_Alyteserin-1C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Alyteserin-1C _Molecular_mass 2270.737 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; GLKEIFKAGLGSLVKGIAAH VAS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 LYS 4 GLU 5 ILE 6 PHE 7 LYS 8 ALA 9 GLY 10 LEU 11 GLY 12 SER 13 LEU 14 VAL 15 LYS 16 GLY 17 ILE 18 ALA 19 ALA 20 HIS 21 VAL 22 ALA 23 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2L5R "Conformational And Membrane Interactins Studies Of Antimicrobial Peptide Alyteserin-1c" 100.00 23 100.00 100.00 1.19e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Alyteserin-1C 'midwife toad' 8443 Eukaryota Metazoa Alytes obstetricans 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 $Alyteserin-1C 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details 'DHPC was used as micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DHPC 290 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $Alyteserin-1C 1.54 mm 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SYBYL _Saveframe_category software _Name SYBYL _Version 6.8.1 loop_ _Vendor _Address _Electronic_address Tripos . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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 temperature 307 . K pH 3.5 . pH 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 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 $TOPSPIN stop_ 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 Alyteserin-1C _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 4.082 0.000 2 2 1 1 GLY HA3 H 3.979 0.000 2 3 2 2 LEU H H 9.112 0.000 1 4 2 2 LEU HA H 4.137 0.004 1 5 2 2 LEU HB2 H 1.780 0.001 2 6 2 2 LEU HB3 H 1.780 0.001 2 7 2 2 LEU HD1 H 0.993 0.000 2 8 2 2 LEU HD2 H 0.934 0.000 2 9 2 2 LEU HG H 1.618 0.002 1 10 3 3 LYS H H 8.819 0.002 1 11 3 3 LYS HA H 4.045 0.002 1 12 3 3 LYS HB2 H 1.914 0.000 2 13 3 3 LYS HB3 H 1.849 0.000 2 14 3 3 LYS HG2 H 1.561 0.000 2 15 3 3 LYS HG3 H 1.448 0.000 2 16 4 4 GLU H H 8.068 0.001 1 17 4 4 GLU HA H 4.107 0.002 1 18 4 4 GLU HB2 H 2.281 0.002 2 19 4 4 GLU HB3 H 2.104 0.004 2 20 4 4 GLU HG2 H 2.628 0.000 2 21 4 4 GLU HG3 H 2.368 0.000 2 22 5 5 ILE H H 7.890 0.002 1 23 5 5 ILE HA H 3.916 0.003 1 24 5 5 ILE HB H 1.949 0.003 1 25 5 5 ILE HG12 H 1.668 0.000 2 26 5 5 ILE HG13 H 1.220 0.000 2 27 5 5 ILE HG2 H 0.819 0.002 1 28 6 6 PHE H H 8.284 0.002 1 29 6 6 PHE HA H 4.398 0.002 1 30 6 6 PHE HB2 H 3.183 0.002 2 31 6 6 PHE HB3 H 3.183 0.002 2 32 6 6 PHE HD1 H 7.275 0.000 3 33 6 6 PHE HD2 H 7.275 0.000 3 34 7 7 LYS H H 8.235 0.002 1 35 7 7 LYS HA H 4.010 0.002 1 36 7 7 LYS HB2 H 1.977 0.004 2 37 7 7 LYS HB3 H 1.977 0.004 2 38 8 8 ALA H H 8.042 0.001 1 39 8 8 ALA HA H 4.306 0.002 1 40 8 8 ALA HB H 1.553 0.000 1 41 9 9 GLY H H 8.269 0.003 1 42 9 9 GLY HA2 H 4.001 0.000 2 43 9 9 GLY HA3 H 3.895 0.007 2 44 10 10 LEU H H 8.378 0.002 1 45 10 10 LEU HA H 4.146 0.001 1 46 10 10 LEU HB2 H 1.726 0.000 2 47 10 10 LEU HB3 H 1.726 0.000 2 48 10 10 LEU HD1 H 0.888 0.000 2 49 10 10 LEU HD2 H 0.852 0.000 2 50 10 10 LEU HG H 1.627 0.000 1 51 11 11 GLY H H 8.508 0.001 1 52 11 11 GLY HA2 H 4.007 0.004 2 53 11 11 GLY HA3 H 3.745 0.003 2 54 12 12 SER H H 8.083 0.001 1 55 12 12 SER HA H 4.296 0.001 1 56 12 12 SER HB2 H 4.029 0.001 2 57 12 12 SER HB3 H 3.993 0.003 2 58 13 13 LEU H H 7.967 0.001 1 59 13 13 LEU HA H 4.233 0.001 1 60 13 13 LEU HB2 H 1.852 0.004 2 61 13 13 LEU HB3 H 1.852 0.004 2 62 13 13 LEU HD1 H 0.942 0.003 2 63 13 13 LEU HD2 H 0.888 0.000 2 64 13 13 LEU HG H 1.739 0.002 1 65 14 14 VAL H H 8.167 0.001 1 66 14 14 VAL HA H 3.690 0.001 1 67 14 14 VAL HB H 2.248 0.001 1 68 14 14 VAL HG1 H 1.070 0.000 2 69 14 14 VAL HG2 H 0.986 0.002 2 70 15 15 LYS H H 8.097 0.002 1 71 15 15 LYS HA H 4.053 0.000 1 72 15 15 LYS HB2 H 1.954 0.002 2 73 15 15 LYS HB3 H 1.954 0.002 2 74 15 15 LYS HG2 H 1.737 0.000 2 75 15 15 LYS HG3 H 1.642 0.001 2 76 16 16 GLY H H 8.169 0.001 1 77 16 16 GLY HA2 H 4.053 0.000 2 78 16 16 GLY HA3 H 3.930 0.005 2 79 17 17 ILE H H 8.224 0.001 1 80 17 17 ILE HA H 3.911 0.002 1 81 17 17 ILE HB H 1.998 0.002 1 82 17 17 ILE HD1 H 0.857 0.000 1 83 17 17 ILE HG12 H 1.867 0.001 2 84 17 17 ILE HG13 H 1.867 0.001 2 85 17 17 ILE HG2 H 0.955 0.001 1 86 18 18 ALA H H 8.397 0.001 1 87 18 18 ALA HA H 4.101 0.004 1 88 18 18 ALA HB H 1.515 0.003 1 89 19 19 ALA H H 8.006 0.001 1 90 19 19 ALA HA H 4.228 0.001 1 91 19 19 ALA HB H 1.496 0.001 1 92 20 20 HIS H H 8.057 0.002 1 93 20 20 HIS HA H 4.610 0.002 1 94 20 20 HIS HB2 H 3.491 0.001 2 95 20 20 HIS HB3 H 3.300 0.002 2 96 20 20 HIS HD1 H 7.421 0.000 1 97 21 21 VAL H H 8.102 0.003 1 98 21 21 VAL HA H 4.050 0.001 1 99 21 21 VAL HB H 2.225 0.007 1 100 21 21 VAL HG1 H 1.076 0.001 2 101 21 21 VAL HG2 H 1.021 0.002 2 102 22 22 ALA H H 8.208 0.002 1 103 22 22 ALA HA H 4.348 0.001 1 104 22 22 ALA HB H 1.490 0.003 1 105 23 23 SER H H 7.901 0.002 1 106 23 23 SER HA H 4.405 0.000 1 stop_ save_