data_25555 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of PvHCt, an antimicrobial peptide from shrimp litopenaeus vannamei ; _BMRB_accession_number 25555 _BMRB_flat_file_name bmr25555.str _Entry_type original _Submission_date 2015-03-27 _Accession_date 2015-04-03 _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 Petit Vanessa W. . 2 Rolland Jean-Luc . . 3 Blond Alain . . 4 Djediat Chakib . . 5 Peduzzi Jean . . 6 Goulard Christophe . . 7 Bachere Evelyne . . 8 Dupont Joelle . . 9 Destoumieux-Garzon Delphine . . 10 Rebuffat Sylvie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 140 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 ; THE HEMOCYANIN-DERIVED PVHCT IS AN ALPHA-HELICAL ANTIFUNGAL PEPTIDE THAT SPECIFICALLY PERMEABILIZES FUNGAL MEMBRANES ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petit Vanessa W. . 2 Rolland Jean-Luc . . 3 Blond Alain . . 4 Djediat Chakib . . 5 Peduzzi Jean . . 6 Goulard Christophe . . 7 Bachere Evelyne . . 8 Dupont Joelle . . 9 Destoumieux-Garzon Delphine . . 10 Rebuffat Sylvie . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PvHCt _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2758.086 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; FEDLPNFGHIQVKVFNHGEH IHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 GLU 3 3 ASP 4 4 LEU 5 5 PRO 6 6 ASN 7 7 PHE 8 8 GLY 9 9 HIS 10 10 ILE 11 11 GLN 12 12 VAL 13 13 LYS 14 14 VAL 15 15 PHE 16 16 ASN 17 17 HIS 18 18 GLY 19 19 GLU 20 20 HIS 21 21 ILE 22 22 HIS 23 23 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 25631 entity_1 100.00 25 100.00 100.00 2.76e-06 PDB 2N1C "Structure Of Pvhct, An Antimicrobial Peptide From Shrimp Litopenaeus Vannamei" 100.00 23 100.00 100.00 2.76e-06 PDB 2N30 "Structure Of Ace-pvhct-nh2" 100.00 25 100.00 100.00 2.76e-06 GB ABR14693 "hemocyanin subunit L [Marsupenaeus japonicus]" 100.00 678 100.00 100.00 6.99e-06 GB AHY86471 "hemocyanin subunit L1, partial [Litopenaeus vannamei]" 100.00 677 100.00 100.00 8.14e-06 GB AHY86472 "hemocyanin subunit L2, partial [Litopenaeus vannamei]" 100.00 676 100.00 100.00 7.46e-06 GB AHY86474 "hemocyanin subunit L4, partial [Litopenaeus vannamei]" 100.00 169 100.00 100.00 1.21e-06 GB AHY86475 "hemocyanin subunit L1, partial [Litopenaeus vannamei]" 100.00 677 100.00 100.00 8.07e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'white shrimp' 6689 Eukaryota Metazoa Litopenaeus vannamei 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling entity 3.5 mM 'natural abundance' DPC 350 mM '[U-99% 2H]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.8 loop_ _Vendor _Address _Electronic_address BRUKER . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Vendor _Address _Electronic_address Brunger . . 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 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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-1H_NOESY_3 _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 pH 3.5 . 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 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 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 $xwinnmr $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H COSY' '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 entity _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 PHE HA H 4.269 0.0025 1 2 1 1 PHE HB2 H 3.208 0.0025 2 3 1 1 PHE HB3 H 3.208 0.0025 2 4 1 1 PHE HD1 H 7.353 0.0025 3 5 1 1 PHE HD2 H 7.353 0.0025 3 6 2 2 GLU H H 8.711 0.0025 1 7 2 2 GLU HA H 4.244 0.0025 1 8 2 2 GLU HB2 H 2.016 0.0025 2 9 2 2 GLU HB3 H 1.858 0.0025 2 10 2 2 GLU HG2 H 2.253 0.0025 2 11 2 2 GLU HG3 H 2.253 0.0025 2 12 3 3 ASP H H 8.117 0.0025 1 13 3 3 ASP HA H 4.572 0.0025 1 14 3 3 ASP HB2 H 2.850 0.0025 2 15 3 3 ASP HB3 H 2.692 0.0025 2 16 4 4 LEU H H 7.909 0.0025 1 17 4 4 LEU HA H 4.536 0.0025 1 18 4 4 LEU HB2 H 1.654 0.0025 2 19 4 4 LEU HB3 H 1.540 0.0025 2 20 4 4 LEU HG H 1.757 0.0025 1 21 4 4 LEU HD1 H 0.960 0.0025 2 22 4 4 LEU HD2 H 0.926 0.0025 2 23 5 5 PRO HA H 4.366 0.0025 1 24 5 5 PRO HB2 H 2.162 0.0025 2 25 5 5 PRO HB3 H 1.527 0.0025 2 26 5 5 PRO HG2 H 1.884 0.0025 2 27 5 5 PRO HG3 H 1.761 0.0025 2 28 5 5 PRO HD2 H 3.772 0.0025 2 29 5 5 PRO HD3 H 3.451 0.0025 2 30 6 6 ASN H H 8.297 0.0025 1 31 6 6 ASN HA H 4.603 0.0025 1 32 6 6 ASN HB2 H 2.718 0.0025 2 33 6 6 ASN HB3 H 2.718 0.0025 2 34 6 6 ASN HD21 H 7.636 0.0025 2 35 6 6 ASN HD22 H 6.825 0.0025 2 36 7 7 PHE H H 8.387 0.0025 1 37 7 7 PHE HA H 4.402 0.0025 1 38 7 7 PHE HB2 H 3.182 0.0025 2 39 7 7 PHE HB3 H 3.047 0.0025 2 40 7 7 PHE HD1 H 7.337 0.0025 3 41 7 7 PHE HD2 H 7.337 0.0025 3 42 8 8 GLY H H 8.449 0.0025 1 43 8 8 GLY HA2 H 3.860 0.0025 2 44 8 8 GLY HA3 H 3.860 0.0025 2 45 9 9 HIS H H 8.221 0.0025 1 46 9 9 HIS HA H 4.673 0.0025 1 47 9 9 HIS HB2 H 3.327 0.0025 2 48 9 9 HIS HB3 H 3.197 0.0025 2 49 9 9 HIS HD2 H 7.241 0.0025 1 50 9 9 HIS HE1 H 8.562 0.0025 1 51 10 10 ILE H H 7.866 0.0025 1 52 10 10 ILE HA H 3.998 0.0025 1 53 10 10 ILE HB H 1.927 0.0025 1 54 10 10 ILE HG12 H 1.551 0.0025 2 55 10 10 ILE HG13 H 1.169 0.0025 2 56 10 10 ILE HG2 H 0.885 0.0025 1 57 10 10 ILE HD1 H 0.825 0.0025 1 58 11 11 GLN H H 8.459 0.0025 1 59 11 11 GLN HA H 4.216 0.0025 1 60 11 11 GLN HB2 H 2.075 0.0025 2 61 11 11 GLN HB3 H 1.981 0.0025 2 62 11 11 GLN HG2 H 2.266 0.0025 2 63 11 11 GLN HG3 H 2.266 0.0025 2 64 11 11 GLN HE21 H 7.279 0.0025 2 65 11 11 GLN HE22 H 6.776 0.0025 2 66 12 12 VAL H H 7.850 0.0025 1 67 12 12 VAL HA H 4.019 0.0025 1 68 12 12 VAL HB H 2.083 0.0025 1 69 12 12 VAL HG1 H 0.956 0.0025 2 70 12 12 VAL HG2 H 0.921 0.0025 2 71 13 13 LYS H H 8.056 0.0025 1 72 13 13 LYS HA H 4.283 0.0025 1 73 13 13 LYS HB2 H 1.796 0.0025 2 74 13 13 LYS HB3 H 1.796 0.0025 2 75 13 13 LYS HG2 H 1.407 0.0025 2 76 13 13 LYS HG3 H 1.407 0.0025 2 77 13 13 LYS HD2 H 1.653 0.0025 2 78 13 13 LYS HD3 H 1.653 0.0025 2 79 13 13 LYS HE2 H 2.938 0.0025 2 80 13 13 LYS HE3 H 2.938 0.0025 2 81 14 14 VAL H H 7.821 0.0025 1 82 14 14 VAL HA H 3.885 0.0025 1 83 14 14 VAL HB H 1.912 0.0025 1 84 14 14 VAL HG1 H 0.763 0.0025 2 85 14 14 VAL HG2 H 0.631 0.0025 2 86 15 15 PHE H H 7.973 0.0025 1 87 15 15 PHE HA H 4.606 0.0025 1 88 15 15 PHE HB2 H 3.203 0.0025 2 89 15 15 PHE HB3 H 2.992 0.0025 2 90 15 15 PHE HD1 H 7.290 0.0025 3 91 15 15 PHE HD2 H 7.290 0.0025 3 92 15 15 PHE HE1 H 7.217 0.0025 3 93 15 15 PHE HE2 H 7.217 0.0025 3 94 15 15 PHE HZ H 7.132 0.0025 1 95 16 16 ASN H H 8.253 0.0025 1 96 16 16 ASN HA H 4.676 0.0025 1 97 16 16 ASN HB2 H 2.769 0.0025 2 98 16 16 ASN HB3 H 2.769 0.0025 2 99 16 16 ASN HD21 H 7.543 0.0025 2 100 16 16 ASN HD22 H 6.829 0.0025 2 101 17 17 HIS H H 8.335 0.0025 1 102 17 17 HIS HA H 4.636 0.0025 1 103 17 17 HIS HB2 H 3.330 0.0025 2 104 17 17 HIS HB3 H 3.191 0.0025 2 105 17 17 HIS HD2 H 7.316 0.0025 1 106 17 17 HIS HE1 H 8.616 0.0025 1 107 18 18 GLY H H 8.395 0.0025 1 108 18 18 GLY HA2 H 3.892 0.0025 2 109 18 18 GLY HA3 H 3.892 0.0025 2 110 19 19 GLU H H 8.115 0.0025 1 111 19 19 GLU HA H 4.265 0.0025 1 112 19 19 GLU HB2 H 1.908 0.0025 2 113 19 19 GLU HB3 H 1.908 0.0025 2 114 19 19 GLU HG2 H 2.284 0.0025 2 115 19 19 GLU HG3 H 2.284 0.0025 2 116 20 20 HIS H H 8.463 0.0025 1 117 20 20 HIS HA H 4.728 0.0025 1 118 20 20 HIS HB2 H 3.253 0.0025 2 119 20 20 HIS HB3 H 3.105 0.0025 2 120 20 20 HIS HD2 H 7.265 0.0025 1 121 20 20 HIS HE1 H 8.582 0.0025 1 122 21 21 ILE H H 8.122 0.0025 1 123 21 21 ILE HA H 4.090 0.0025 1 124 21 21 ILE HB H 1.772 0.0025 1 125 21 21 ILE HG12 H 1.361 0.0025 2 126 21 21 ILE HG13 H 1.109 0.0025 2 127 21 21 ILE HG2 H 0.754 0.0025 1 128 21 21 ILE HD1 H 0.780 0.0025 1 129 22 22 HIS H H 8.391 0.0025 1 130 22 22 HIS HA H 4.688 0.0025 1 131 22 22 HIS HB2 H 3.196 0.0025 2 132 22 22 HIS HB3 H 3.196 0.0025 2 133 22 22 HIS HD2 H 7.288 0.0025 1 134 22 22 HIS HE1 H 8.566 0.0025 1 135 23 23 HIS H H 8.268 0.0025 1 136 23 23 HIS HA H 4.449 0.0025 1 137 23 23 HIS HB2 H 3.219 0.0025 2 138 23 23 HIS HB3 H 3.076 0.0025 2 139 23 23 HIS HD2 H 7.241 0.0025 1 140 23 23 HIS HE1 H 8.604 0.0025 1 stop_ save_