data_19973 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an potent antifungal peptide Cm-p5 derived from C. muricatus ; _BMRB_accession_number 19973 _BMRB_flat_file_name bmr19973.str _Entry_type original _Submission_date 2014-05-14 _Accession_date 2014-05-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of an potent antifungal peptide Cm-p5 derived from C. muricatus determined in 40% TFE' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Zhenyu J. . 2 Heffron Gregory . . 3 McBeth Christine . . 4 Wagner Gerhard . . 5 Otero-Gonzales Anselmo J. . 6 Starnbach Michael N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "13C chemical shifts" 46 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-10 original BMRB . stop_ _Original_release_date 2015-08-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cm-p5: an antifungal hydrophilic peptide derived from the coastal mollusk Cenchritis muricatus (Gastropoda: Littorinidae) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25921828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lopez-Abarrategui Carlos . . 2 McBeth Christine . . 3 Mandal Santi M. . 4 Sun Zhenyu J. . 5 Heffron Gregory . . 6 Alba-Menendez Annia . . 7 Migliolo Ludovico . . 8 Reyes-Acosta Osvaldo . . 9 Garcia-Villarino Monica . . 10 Nolasco Diego O. . 11 Falcao Rosana . . 12 Cherobim Mariana D. . 13 Campos-Dias Simoni . . 14 Brandt Wolfgang . . 15 Wessjohann Ludger . . 16 Starnbach Michael N. . 17 Franco Octavio L. . 18 Otero-Gonzales Anselmo J. . stop_ _Journal_abbreviation 'FASEB J.' _Journal_volume 29 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3315 _Page_last 3325 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'potent antifungal peptide Cm-p5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cm-p5 $Cm-p5 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_Cm-p5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cm-p5 _Molecular_mass 1485.748 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; SRSELIVHQRLFX ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ARG 3 SER 4 GLU 5 LEU 6 ILE 7 VAL 8 HIS 9 GLN 10 ARG 11 LEU 12 PHE 13 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 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 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 $Cm-p5 'Cenchritis muricatus' 197001 Eukaryota Metazoa Cenchritis muricatus 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 $Cm-p5 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Cm-p5 in 40% TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cm-p5 4 mM 'natural abundance' TFE 40 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_dd2_600 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 $CARA stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 Cm-p5 _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 SER HA H 4.181 0.000 1 2 1 1 SER HB2 H 3.993 0.000 1 3 1 1 SER HB3 H 3.993 0.000 1 4 1 1 SER CA C 57.061 0.000 1 5 1 1 SER CB C 62.954 0.000 1 6 2 2 ARG H H 8.794 0.000 1 7 2 2 ARG HA H 4.419 0.000 1 8 2 2 ARG HB2 H 1.877 0.000 2 9 2 2 ARG HB3 H 1.797 0.000 2 10 2 2 ARG HG2 H 1.654 0.000 1 11 2 2 ARG HG3 H 1.654 0.000 1 12 2 2 ARG HD2 H 3.211 0.000 1 13 2 2 ARG HD3 H 3.211 0.000 1 14 2 2 ARG HH21 H 7.538 0.000 1 15 2 2 ARG HH22 H 7.538 0.000 1 16 2 2 ARG CA C 56.402 0.000 1 17 2 2 ARG CB C 30.752 0.000 1 18 2 2 ARG CG C 26.982 0.000 1 19 2 2 ARG CD C 43.256 0.000 1 20 2 2 ARG N N 121.897 0.000 1 21 3 3 SER H H 8.484 0.000 1 22 3 3 SER HA H 4.426 0.000 1 23 3 3 SER HB2 H 3.846 0.000 1 24 3 3 SER HB3 H 3.846 0.000 1 25 3 3 SER CA C 58.301 0.000 1 26 3 3 SER CB C 63.603 0.000 1 27 3 3 SER N N 117.780 0.000 1 28 4 4 GLU H H 8.453 0.000 1 29 4 4 GLU HA H 4.372 0.000 1 30 4 4 GLU HB2 H 2.095 0.000 2 31 4 4 GLU HB3 H 1.957 0.000 2 32 4 4 GLU HG2 H 2.419 0.000 1 33 4 4 GLU HG3 H 2.419 0.000 1 34 4 4 GLU CA C 55.776 0.000 1 35 4 4 GLU CB C 29.211 0.000 1 36 4 4 GLU CG C 33.330 0.000 1 37 4 4 GLU N N 122.780 0.000 1 38 5 5 LEU H H 8.209 0.000 1 39 5 5 LEU HA H 4.319 0.000 1 40 5 5 LEU HB2 H 1.572 0.000 1 41 5 5 LEU HB3 H 1.572 0.000 1 42 5 5 LEU HG H 1.563 0.000 1 43 5 5 LEU HD1 H 0.913 0.000 2 44 5 5 LEU HD2 H 0.852 0.000 2 45 5 5 LEU CA C 55.074 0.000 1 46 5 5 LEU CB C 42.314 0.000 1 47 5 5 LEU CG C 26.747 0.000 1 48 5 5 LEU CD1 C 24.613 0.000 2 49 5 5 LEU CD2 C 23.664 0.000 2 50 5 5 LEU N N 123.566 0.000 1 51 6 6 ILE H H 8.138 0.000 1 52 6 6 ILE HA H 4.122 0.000 1 53 6 6 ILE HB H 1.800 0.000 1 54 6 6 ILE HG12 H 1.448 0.000 2 55 6 6 ILE HG13 H 1.161 0.000 2 56 6 6 ILE HG2 H 0.756 0.000 1 57 6 6 ILE HD1 H 0.833 0.000 1 58 6 6 ILE CA C 60.736 0.000 1 59 6 6 ILE CB C 38.396 0.000 1 60 6 6 ILE CG1 C 27.311 0.000 1 61 6 6 ILE CG2 C 17.290 0.000 1 62 6 6 ILE CD1 C 12.395 0.000 1 63 6 6 ILE N N 123.187 0.000 1 64 7 7 VAL H H 8.201 0.000 1 65 7 7 VAL HA H 4.025 0.000 1 66 7 7 VAL HB H 1.970 0.000 1 67 7 7 VAL HG1 H 0.882 0.000 2 68 7 7 VAL HG2 H 0.846 0.000 2 69 7 7 VAL CA C 62.175 0.000 1 70 7 7 VAL CB C 32.798 0.000 1 71 7 7 VAL CG1 C 20.634 0.000 2 72 7 7 VAL CG2 C 21.055 0.000 2 73 7 7 VAL N N 125.074 0.000 1 74 8 8 HIS H H 8.630 0.000 1 75 8 8 HIS HA H 4.692 0.000 1 76 8 8 HIS HB2 H 3.250 0.000 2 77 8 8 HIS HB3 H 3.159 0.000 2 78 8 8 HIS HD2 H 7.309 0.000 1 79 8 8 HIS HE1 H 8.610 0.000 1 80 8 8 HIS CA C 55.089 0.000 1 81 8 8 HIS CB C 28.902 0.000 1 82 8 8 HIS CD2 C 119.954 0.000 1 83 8 8 HIS CE1 C 136.161 0.000 1 84 8 8 HIS N N 122.621 0.000 1 85 9 9 GLN H H 8.480 0.000 1 86 9 9 GLN HA H 4.291 0.000 1 87 9 9 GLN HB2 H 2.045 0.000 2 88 9 9 GLN HB3 H 1.961 0.000 2 89 9 9 GLN HG2 H 2.332 0.000 1 90 9 9 GLN HG3 H 2.332 0.000 1 91 9 9 GLN CA C 55.861 0.000 1 92 9 9 GLN CB C 29.490 0.000 1 93 9 9 GLN CG C 33.602 0.000 1 94 9 9 GLN N N 122.144 0.000 1 95 10 10 ARG H H 8.468 0.000 1 96 10 10 ARG HA H 4.261 0.000 1 97 10 10 ARG HB2 H 1.738 0.000 1 98 10 10 ARG HB3 H 1.738 0.000 1 99 10 10 ARG HG2 H 1.573 0.000 2 100 10 10 ARG HG3 H 1.523 0.000 2 101 10 10 ARG HD2 H 3.168 0.000 1 102 10 10 ARG HD3 H 3.168 0.000 1 103 10 10 ARG HH21 H 7.522 0.000 1 104 10 10 ARG HH22 H 7.522 0.000 1 105 10 10 ARG CA C 56.105 0.000 1 106 10 10 ARG CB C 30.796 0.000 1 107 10 10 ARG CG C 27.301 0.000 1 108 10 10 ARG CD C 43.261 0.000 1 109 10 10 ARG N N 123.145 0.000 1 110 11 11 LEU H H 8.266 0.000 1 111 11 11 LEU HA H 4.303 0.000 1 112 11 11 LEU HB2 H 1.530 0.000 2 113 11 11 LEU HB3 H 1.432 0.000 2 114 11 11 LEU HG H 1.546 0.000 1 115 11 11 LEU HD1 H 0.881 0.000 2 116 11 11 LEU HD2 H 0.812 0.000 2 117 11 11 LEU CA C 55.101 0.000 1 118 11 11 LEU CB C 42.305 0.000 1 119 11 11 LEU CG C 26.738 0.000 1 120 11 11 LEU CD1 C 24.833 0.000 2 121 11 11 LEU CD2 C 23.310 0.000 2 122 11 11 LEU N N 123.771 0.000 1 123 12 12 PHE H H 8.215 0.000 1 124 12 12 PHE HA H 4.584 0.000 1 125 12 12 PHE HB2 H 3.154 0.000 2 126 12 12 PHE HB3 H 2.981 0.000 2 127 12 12 PHE HE1 H 7.287 0.000 1 128 12 12 PHE HZ H 7.290 0.000 1 129 12 12 PHE CA C 57.242 0.000 1 130 12 12 PHE CB C 39.793 0.000 1 131 12 12 PHE CD1 C 131.947 0.000 1 132 12 12 PHE CE1 C 129.829 0.000 1 133 12 12 PHE CZ C 131.399 0.000 1 134 12 12 PHE N N 121.193 0.000 1 stop_ save_