data_17194 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Oxki4a, spider derived antimicrobial peptide ; _BMRB_accession_number 17194 _BMRB_flat_file_name bmr17194.str _Entry_type original _Submission_date 2010-09-14 _Accession_date 2010-09-14 _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 Vassilevski Alexander A. . 2 Dubovskii Peter V. . 3 Samsonova Olga V. . 4 Egorova Natalya S. . 5 Kozlov Sergey A. . 6 Feofanov Alexei V. . 7 Arseniev Alexander S. . 8 Grishin Eugene V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 205 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-01 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Novel lynx spider toxin shares common molecular architecture with defense peptides from frog skin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21933345 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubovskii Peter V. . 2 Vassilevski Alexander A. . 3 Samsonova Olga V. . 4 Egorova Natalya S. . 5 Kozlov Sergey A. . 6 Feofanov Alexei V. . 7 Arseniev Alexander S. . 8 Grishin Eugene V. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 278 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4382 _Page_last 4393 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Oxki4a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Oxki4a $Oxki4a 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_Oxki4a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3624.556 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GIRCPKSWKCKAFKQRVLKR LLAMLRQHAF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 ARG 4 CYS 5 PRO 6 LYS 7 SER 8 TRP 9 LYS 10 CYS 11 LYS 12 ALA 13 PHE 14 LYS 15 GLN 16 ARG 17 VAL 18 LEU 19 LYS 20 ARG 21 LEU 22 LEU 23 ALA 24 MET 25 LEU 26 ARG 27 GLN 28 HIS 29 ALA 30 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 2L3I "Oxki4a, Spider Derived Antimicrobial Peptide" 100.00 30 100.00 100.00 1.18e-11 EMBL CBQ82558 "oxyopinin 4a precursor [Oxyopes takobius]" 100.00 77 100.00 100.00 2.24e-12 SP F8J4S0 "RecName: Full=Oxyopinin-4a; Short=Oxt-4a; Flags: Precursor [Oxyopes takobius]" 100.00 77 100.00 100.00 2.24e-12 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide Oxki4a 4 CYS SG Oxki4a 10 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $Oxki4a 'lynx spider' 666126 Eukaryota Metazoa Oxyopes takobius FN997582 'lynx spider Oxyopes takobius' 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 $Oxki4a 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Oxki4a/dodecylphosphocholine-d38, H2O/D2O, pH 4.0, 30oC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Oxki4a 1 mM 'natural abundance' dodecylphosphocholine-d38 60 mM 'natural abundance' D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample-2 _Saveframe_category sample _Sample_type solution _Details 'Oxki4a/dodecylphosphocholine-d38(1:60), 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Oxki4a 1 mM 'natural abundance' dodecylphosphocholine-d38 60 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels C., Xia T., Billeter M., Guntert P., Wuthrich K.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample-2 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample-2 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample-2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH 4.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 4.0 0.1 pH pressure 1 . atm 'ionic strength' 0 . M 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 water H 1 protons ppm 4.75 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 $XEASY 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 Oxki4a _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 3.80989 0.01 1 2 1 1 GLY HA3 H 3.80989 0.01 1 3 2 2 ILE H H 8.84112 0.00176 1 4 2 2 ILE HA H 4.03698 0.01 1 5 2 2 ILE HB H 1.74644 0.00254 1 6 2 2 ILE HD1 H 0.85580 0.01 1 7 2 2 ILE HG12 H 1.51098 0.01 2 8 2 2 ILE HG13 H 1.63206 0.01 2 9 2 2 ILE HG2 H 1.15689 0.01 1 10 3 3 ARG H H 7.73727 0.01 1 11 3 3 ARG HA H 4.07130 0.01 1 12 3 3 ARG HB2 H 1.90066 0.01 2 13 3 3 ARG HB3 H 2.01413 0.01 2 14 4 4 CYS H H 8.34308 0.01 1 15 4 4 CYS HA H 4.19742 0.01 1 16 4 4 CYS HB2 H 3.64605 0.01 1 17 4 4 CYS HB3 H 3.64605 0.01 1 18 5 5 PRO HA H 4.00162 0.01635 1 19 5 5 PRO HB2 H 1.80480 0.00833 1 20 5 5 PRO HB3 H 1.80480 0.00833 1 21 5 5 PRO HD2 H 2.99936 0.01 2 22 5 5 PRO HD3 H 3.12329 0.01 2 23 5 5 PRO HG2 H 1.50541 0.00494 1 24 5 5 PRO HG3 H 1.50541 0.00494 1 25 6 6 LYS H H 8.65929 0.01 1 26 6 6 LYS HA H 4.12721 0.00278 1 27 6 6 LYS HB2 H 1.78341 0.01 1 28 6 6 LYS HB3 H 1.78341 0.01 1 29 6 6 LYS HD2 H 1.19986 0.01 1 30 6 6 LYS HD3 H 1.19986 0.01 1 31 6 6 LYS HG2 H 1.46933 0.01 1 32 6 6 LYS HG3 H 1.46933 0.01 1 33 7 7 SER H H 8.35578 0.00896 1 34 7 7 SER HA H 4.32025 0.01 1 35 7 7 SER HB2 H 3.93648 0.01 2 36 7 7 SER HB3 H 4.20843 0.01 2 37 8 8 TRP H H 8.17787 0.00576 1 38 8 8 TRP HA H 4.94584 0.01 1 39 8 8 TRP HB2 H 3.20801 0.01 1 40 8 8 TRP HB3 H 3.53297 0.01 1 41 8 8 TRP HD1 H 7.19005 0.00548 1 42 8 8 TRP HE1 H 10.65709 0.01 1 43 8 8 TRP HE3 H 7.40709 0.01 1 44 8 8 TRP HH2 H 6.98300 0.00527 1 45 8 8 TRP HZ2 H 7.40682 0.01 1 46 8 8 TRP HZ3 H 6.81128 0.01 1 47 9 9 LYS H H 9.28744 0.00547 1 48 9 9 LYS HA H 4.69338 0.01 1 49 9 9 LYS HB2 H 1.90700 0.01 1 50 9 9 LYS HB3 H 1.90700 0.01 1 51 9 9 LYS HD2 H 1.13323 0.01 1 52 9 9 LYS HD3 H 1.13323 0.01 1 53 9 9 LYS HE2 H 3.20047 0.01 2 54 9 9 LYS HE3 H 3.54501 0.01 2 55 9 9 LYS HG2 H 1.36989 0.01 2 56 9 9 LYS HG3 H 1.45843 0.01 2 57 10 10 CYS H H 8.84360 0.01 1 58 10 10 CYS HA H 4.51952 0.01 1 59 10 10 CYS HB2 H 3.23991 0.01 1 60 10 10 CYS HB3 H 3.23991 0.01 1 61 11 11 LYS H H 7.73516 0.00720 1 62 11 11 LYS HA H 4.08672 0.01 1 63 11 11 LYS HB2 H 1.66000 0.01 2 64 11 11 LYS HB3 H 1.77130 0.01 2 65 11 11 LYS HD2 H 0.90000 0.01 1 66 11 11 LYS HD3 H 0.90000 0.01 1 67 11 11 LYS HE2 H 2.88000 0.01 1 68 11 11 LYS HE3 H 2.88000 0.01 1 69 11 11 LYS HG2 H 1.50000 0.01 1 70 11 11 LYS HG3 H 1.50000 0.01 1 71 12 12 ALA H H 8.22803 0.01 1 72 12 12 ALA HA H 4.20132 0.00759 1 73 12 12 ALA HB H 1.46293 0.01 1 74 13 13 PHE H H 7.89016 0.01 1 75 13 13 PHE HA H 4.18607 0.01204 1 76 13 13 PHE HB2 H 3.13707 0.01 1 77 13 13 PHE HB3 H 3.33535 0.01 1 78 13 13 PHE HD1 H 7.16702 0.00821 1 79 13 13 PHE HD2 H 7.16702 0.00821 1 80 13 13 PHE HE1 H 7.06552 0.00058 1 81 13 13 PHE HE2 H 7.06552 0.00058 1 82 14 14 LYS H H 8.33118 0.01 1 83 14 14 LYS HA H 3.98056 0.01 1 84 14 14 LYS HB2 H 1.95835 0.01 2 85 14 14 LYS HB3 H 2.10285 0.01 2 86 14 14 LYS HD2 H 1.17000 0.01 1 87 14 14 LYS HD3 H 1.17000 0.01 1 88 14 14 LYS HE2 H 3.13000 0.01 2 89 14 14 LYS HE3 H 3.30000 0.01 2 90 14 14 LYS HG2 H 1.79470 0.00692 1 91 14 14 LYS HG3 H 1.79470 0.00692 1 92 15 15 GLN H H 8.12021 0.04299 1 93 15 15 GLN HA H 4.13973 0.01 1 94 15 15 GLN HB2 H 1.77382 0.01 2 95 15 15 GLN HB3 H 1.88032 0.01 2 96 15 15 GLN HE21 H 6.92645 0.01 2 97 15 15 GLN HE22 H 7.62221 0.01 2 98 15 15 GLN HG2 H 2.09033 0.01 2 99 15 15 GLN HG3 H 2.16797 0.01 2 100 16 16 ARG H H 8.73936 0.01 1 101 16 16 ARG HA H 4.01510 0.01 1 102 16 16 ARG HB2 H 1.79054 0.01 2 103 16 16 ARG HB3 H 1.88498 0.01 2 104 16 16 ARG HD2 H 3.41544 0.01 2 105 16 16 ARG HD3 H 3.41544 0.01 2 106 16 16 ARG HE H 7.19000 0.01 1 107 16 16 ARG HG2 H 1.62978 0.01 1 108 16 16 ARG HG3 H 1.62978 0.01 1 109 17 17 VAL H H 8.08144 0.01 1 110 17 17 VAL HA H 3.45135 0.01 1 111 17 17 VAL HB H 1.88348 0.00862 1 112 17 17 VAL HG1 H 0.56781 0.01 2 113 17 17 VAL HG2 H 0.74158 0.01 2 114 18 18 LEU H H 8.17361 0.01 1 115 18 18 LEU HA H 3.93114 0.00292 1 116 18 18 LEU HB2 H 1.61379 0.00145 2 117 18 18 LEU HB3 H 1.90001 0.01 2 118 18 18 LEU HD1 H 0.85126 0.01 2 119 18 18 LEU HD2 H 0.90998 0.01 2 120 18 18 LEU HG H 1.59000 0.01 1 121 19 19 LYS H H 7.93576 0.01 1 122 19 19 LYS HA H 3.92678 0.00601 1 123 19 19 LYS HB2 H 1.96023 0.01 2 124 19 19 LYS HB3 H 2.10137 0.01 2 125 19 19 LYS HD2 H 1.38458 0.01 2 126 19 19 LYS HD3 H 1.53476 0.01 2 127 19 19 LYS HE2 H 2.99240 0.01 2 128 19 19 LYS HE3 H 3.13460 0.01 2 129 19 19 LYS HG2 H 1.76342 0.01 2 130 19 19 LYS HG3 H 1.89374 0.01 2 131 20 20 ARG H H 7.54373 0.01 1 132 20 20 ARG HA H 4.19197 0.01 1 133 20 20 ARG HB2 H 1.95459 0.00821 1 134 20 20 ARG HB3 H 1.95459 0.00821 1 135 20 20 ARG HD2 H 2.96053 0.01 1 136 20 20 ARG HD3 H 2.96053 0.01 1 137 20 20 ARG HE H 7.16000 0.01 1 138 20 20 ARG HG2 H 1.57030 0.01 2 139 20 20 ARG HG3 H 1.67021 0.01 2 140 21 21 LEU H H 8.47328 0.01 1 141 21 21 LEU HA H 4.07397 0.01 1 142 21 21 LEU HB2 H 1.79060 0.01 2 143 21 21 LEU HB3 H 1.65352 0.01 2 144 21 21 LEU HD1 H 0.74353 0.01 2 145 21 21 LEU HD2 H 0.84435 0.00400 2 146 21 21 LEU HG H 1.63010 0.00101 1 147 22 22 LEU H H 8.49854 0.00039 1 148 22 22 LEU HA H 3.97529 0.00173 1 149 22 22 LEU HB2 H 1.60700 0.01 2 150 22 22 LEU HB3 H 1.76388 0.01 2 151 22 22 LEU HD1 H 0.87610 0.01 1 152 22 22 LEU HD2 H 0.87610 0.01 1 153 22 22 LEU HG H 1.60730 0.01 1 154 23 23 ALA H H 7.63510 0.00105 1 155 23 23 ALA HA H 4.09888 0.01 1 156 23 23 ALA HB H 1.50825 0.00754 1 157 24 24 MET H H 7.93594 0.01 1 158 24 24 MET HA H 4.19710 0.01 1 159 24 24 MET HB2 H 2.17832 0.01 1 160 24 24 MET HB3 H 2.29463 0.01 1 161 24 24 MET HE H 2.08107 0.01 1 162 24 24 MET HG2 H 2.59100 0.00005 2 163 24 24 MET HG3 H 2.79702 0.00004 2 164 25 25 LEU H H 7.94794 0.00579 1 165 25 25 LEU HA H 4.17157 0.01 1 166 25 25 LEU HB2 H 1.90973 0.00479 1 167 25 25 LEU HB3 H 1.90973 0.00479 1 168 25 25 LEU HD1 H 0.83557 0.01 1 169 25 25 LEU HD2 H 0.83557 0.01 1 170 25 25 LEU HG H 1.63051 0.01 1 171 26 26 ARG H H 7.78817 0.01 1 172 26 26 ARG HA H 4.14878 0.01 1 173 26 26 ARG HB2 H 1.97822 0.01 2 174 26 26 ARG HB3 H 2.03867 0.01 2 175 26 26 ARG HD2 H 3.28556 0.01 2 176 26 26 ARG HD3 H 3.28556 0.01 2 177 26 26 ARG HE H 7.05000 0.01 1 178 26 26 ARG HG2 H 2.26268 0.01 1 179 26 26 ARG HG3 H 2.26268 0.01 1 180 27 27 GLN H H 8.12133 0.01 1 181 27 27 GLN HA H 4.08221 0.01 1 182 27 27 GLN HB2 H 1.80449 0.01 2 183 27 27 GLN HB3 H 1.88789 0.01 2 184 27 27 GLN HE21 H 6.86229 0.01 2 185 27 27 GLN HE22 H 7.52999 0.01 2 186 27 27 GLN HG2 H 2.02074 0.01 2 187 27 27 GLN HG3 H 2.10110 0.01 2 188 28 28 HIS H H 7.79652 0.01 1 189 28 28 HIS HA H 4.49867 0.01 1 190 28 28 HIS HB2 H 2.98160 0.01 1 191 28 28 HIS HB3 H 3.27636 0.00821 1 192 28 28 HIS HD1 H 8.12000 0.01 1 193 28 28 HIS HD2 H 7.22000 0.01 1 194 28 28 HIS HE1 H 8.46000 0.01 1 195 29 29 ALA H H 7.92813 0.01 1 196 29 29 ALA HA H 4.28363 0.01 1 197 29 29 ALA HB H 1.26241 0.00190 1 198 30 30 PHE H H 7.73568 0.01 1 199 30 30 PHE HA H 4.48171 0.01 1 200 30 30 PHE HB2 H 2.94111 0.02137 1 201 30 30 PHE HB3 H 3.18489 0.02313 1 202 30 30 PHE HD1 H 7.26697 0.01 1 203 30 30 PHE HD2 H 7.26697 0.01 1 204 30 30 PHE HE1 H 7.26697 0.01 1 205 30 30 PHE HE2 H 7.26697 0.01 1 stop_ save_