data_15323 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Manduca sexta moricin ; _BMRB_accession_number 15323 _BMRB_flat_file_name bmr15323.str _Entry_type new _Submission_date 2007-06-21 _Accession_date 2007-06-21 _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 Gong Yuxi . . 2 Dai Huaien . . 3 Rayaprolu Subrahmanyam . . 4 Huang Rudan . . 5 Prakash Om . . 6 Jiang Haobo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 211 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-03 update BMRB 'complete entry citation' 2008-02-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure, antibacterial activity, and expression profile of Manduca sexta moricin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18265434 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dai Huaien . . 2 Rayaprolu Subrahmanyam . . 3 Gong Yuxi . . 4 Huang Rudan . . 5 Prakash Om . . 6 Jiang Haobo . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 14 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 855 _Page_last 863 _Year 2008 _Details . loop_ _Keyword moricin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name moricin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label moricin $moricin stop_ _System_molecular_weight 4538 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_moricin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common moricin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GKIPVKAIKQAGKVIGKGLR AINIAGTTHDVVSFFRPKKK KH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 ILE 4 PRO 5 VAL 6 LYS 7 ALA 8 ILE 9 LYS 10 GLN 11 ALA 12 GLY 13 LYS 14 VAL 15 ILE 16 GLY 17 LYS 18 GLY 19 LEU 20 ARG 21 ALA 22 ILE 23 ASN 24 ILE 25 ALA 26 GLY 27 THR 28 THR 29 HIS 30 ASP 31 VAL 32 VAL 33 SER 34 PHE 35 PHE 36 ARG 37 PRO 38 LYS 39 LYS 40 LYS 41 LYS 42 HIS 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 2JR8 "Solution Structure Of Manduca Sexta Moricin" 100.00 42 100.00 100.00 6.40e-19 EMBL CAL25126 "dVC-AP1 [Manduca sexta]" 64.29 133 100.00 100.00 2.74e-10 GB AAO74637 "antimicrobial peptide moricin [Manduca sexta]" 100.00 67 100.00 100.00 1.93e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $moricin 'Manduca sexta' 7130 Eukaryota Metazoa Manduca sexta 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 $moricin '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 $moricin 2 mM 'natural abundance' CD3OH 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.111 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 283.15 . K pH 5.7 . pH pressure 1 . atm 'ionic strength' 20 . mM 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 moricin _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 2 2 LYS H H 8.49 0.01 1 2 2 2 LYS HA H 4.32 0.01 1 3 2 2 LYS HB2 H 1.73 0.01 2 4 2 2 LYS HD2 H 1.61 0.01 2 5 2 2 LYS HE2 H 2.84 0.01 2 6 2 2 LYS HG2 H 1.38 0.01 2 7 3 3 ILE H H 8.30 0.01 1 8 3 3 ILE HA H 4.25 0.01 1 9 3 3 ILE HB H 1.80 0.01 1 10 3 3 ILE HD1 H 0.81 0.01 1 11 3 3 ILE HG12 H 1.58 0.01 1 12 3 3 ILE HG2 H 0.85 0.01 1 13 4 4 PRO HA H 4.50 0.01 1 14 4 4 PRO HB2 H 2.06 0.01 2 15 4 4 PRO HD2 H 3.84 0.01 1 16 4 4 PRO HD3 H 3.56 0.01 1 17 4 4 PRO HG2 H 1.92 0.01 2 18 5 5 VAL H H 8.22 0.01 1 19 5 5 VAL HA H 3.57 0.01 1 20 5 5 VAL HB H 2.03 0.01 1 21 5 5 VAL HG1 H 1.02 0.01 1 22 5 5 VAL HG2 H 0.91 0.01 1 23 6 6 LYS H H 8.45 0.01 1 24 6 6 LYS HA H 3.85 0.01 1 25 6 6 LYS HB2 H 1.78 0.01 2 26 6 6 LYS HD2 H 1.48 0.01 2 27 6 6 LYS HG2 H 1.34 0.01 2 28 7 7 ALA H H 7.72 0.01 1 29 7 7 ALA HA H 4.04 0.01 1 30 7 7 ALA HB H 1.43 0.01 1 31 8 8 ILE H H 7.74 0.01 1 32 8 8 ILE HA H 3.62 0.01 1 33 8 8 ILE HB H 1.90 0.01 1 34 8 8 ILE HD1 H 0.76 0.01 1 35 8 8 ILE HG12 H 1.68 0.01 1 36 8 8 ILE HG13 H 1.04 0.01 1 37 8 8 ILE HG2 H 0.86 0.01 1 38 9 9 LYS H H 8.11 0.01 1 39 9 9 LYS HA H 3.95 0.01 1 40 9 9 LYS HB2 H 1.92 0.01 2 41 9 9 LYS HD2 H 1.60 0.01 2 42 9 9 LYS HG2 H 1.39 0.01 2 43 10 10 GLN H H 8.27 0.01 1 44 10 10 GLN HA H 4.01 0.01 1 45 10 10 GLN HB2 H 2.19 0.01 1 46 10 10 GLN HB3 H 2.01 0.01 1 47 10 10 GLN HE21 H 7.43 0.01 1 48 10 10 GLN HE22 H 6.77 0.01 1 49 10 10 GLN HG2 H 2.34 0.01 2 50 11 11 ALA H H 8.27 0.01 1 51 11 11 ALA HA H 3.97 0.01 1 52 11 11 ALA HB H 1.45 0.01 1 53 12 12 GLY H H 8.40 0.01 1 54 12 12 GLY HA2 H 3.77 0.01 2 55 13 13 LYS H H 7.90 0.01 1 56 13 13 LYS HA H 4.00 0.01 1 57 13 13 LYS HB2 H 2.01 0.01 1 58 13 13 LYS HB3 H 1.85 0.01 1 59 13 13 LYS HD2 H 1.64 0.01 2 60 13 13 LYS HG2 H 1.40 0.01 2 61 14 14 VAL H H 7.85 0.01 1 62 14 14 VAL HA H 3.51 0.01 1 63 14 14 VAL HB H 2.22 0.01 1 64 14 14 VAL HG1 H 1.04 0.01 1 65 14 14 VAL HG2 H 0.91 0.01 1 66 15 15 ILE H H 8.38 0.01 1 67 15 15 ILE HA H 3.68 0.01 1 68 15 15 ILE HB H 1.87 0.01 1 69 15 15 ILE HD1 H 0.79 0.01 1 70 15 15 ILE HG12 H 1.73 0.01 1 71 15 15 ILE HG13 H 1.10 0.01 1 72 15 15 ILE HG2 H 0.85 0.01 1 73 16 16 GLY H H 8.50 0.01 1 74 16 16 GLY HA2 H 3.79 0.01 1 75 16 16 GLY HA3 H 3.66 0.01 1 76 17 17 LYS H H 8.12 0.01 1 77 17 17 LYS HA H 3.93 0.01 1 78 17 17 LYS HB2 H 1.95 0.01 1 79 17 17 LYS HB3 H 1.88 0.01 1 80 17 17 LYS HD2 H 1.81 0.01 2 81 17 17 LYS HG2 H 1.63 0.01 2 82 18 18 GLY H H 8.20 0.01 1 83 18 18 GLY HA2 H 3.83 0.01 1 84 18 18 GLY HA3 H 3.73 0.01 1 85 19 19 LEU H H 8.50 0.01 1 86 19 19 LEU HA H 4.03 0.01 1 87 19 19 LEU HB2 H 1.87 0.01 2 88 19 19 LEU HD1 H 0.87 0.01 1 89 19 19 LEU HD2 H 0.78 0.01 1 90 19 19 LEU HG H 1.43 0.01 1 91 20 20 ARG H H 8.08 0.01 1 92 20 20 ARG HA H 4.01 0.01 1 93 20 20 ARG HB2 H 1.95 0.01 1 94 20 20 ARG HB3 H 1.86 0.01 1 95 20 20 ARG HD2 H 3.14 0.01 2 96 20 20 ARG HE H 7.55 0.01 1 97 20 20 ARG HG2 H 1.61 0.01 2 98 21 21 ALA H H 8.22 0.01 1 99 21 21 ALA HA H 3.94 0.01 1 100 21 21 ALA HB H 1.52 0.01 1 101 22 22 ILE H H 8.16 0.01 1 102 22 22 ILE HA H 3.61 0.01 1 103 22 22 ILE HB H 1.97 0.01 1 104 22 22 ILE HD1 H 0.76 0.01 1 105 22 22 ILE HG12 H 1.81 0.01 1 106 22 22 ILE HG13 H 1.03 0.01 1 107 22 22 ILE HG2 H 0.86 0.01 1 108 23 23 ASN H H 8.19 0.01 1 109 23 23 ASN HA H 4.48 0.01 1 110 23 23 ASN HB2 H 2.91 0.01 1 111 23 23 ASN HB3 H 2.71 0.01 1 112 23 23 ASN HD21 H 7.47 0.01 1 113 23 23 ASN HD22 H 6.83 0.01 1 114 24 24 ILE H H 8.64 0.01 1 115 24 24 ILE HA H 3.72 0.01 1 116 24 24 ILE HB H 1.92 0.01 1 117 24 24 ILE HD1 H 0.80 0.01 1 118 24 24 ILE HG12 H 1.84 0.01 1 119 24 24 ILE HG13 H 1.06 0.01 1 120 24 24 ILE HG2 H 0.86 0.01 1 121 25 25 ALA H H 8.52 0.01 1 122 25 25 ALA HA H 4.02 0.01 1 123 25 25 ALA HB H 1.46 0.01 1 124 26 26 GLY H H 8.85 0.01 1 125 26 26 GLY HA2 H 3.84 0.01 1 126 26 26 GLY HA3 H 3.74 0.01 1 127 27 27 THR H H 8.35 0.01 1 128 27 27 THR HA H 3.92 0.01 1 129 27 27 THR HB H 4.22 0.01 1 130 27 27 THR HG2 H 1.18 0.01 1 131 28 28 THR H H 8.33 0.01 1 132 28 28 THR HA H 3.75 0.01 1 133 28 28 THR HB H 4.23 0.01 1 134 28 28 THR HG2 H 1.15 0.01 1 135 29 29 HIS H H 8.36 0.01 1 136 29 29 HIS HA H 4.18 0.01 1 137 29 29 HIS HB2 H 3.45 0.01 1 138 29 29 HIS HB3 H 3.30 0.01 1 139 29 29 HIS HD2 H 7.33 0.01 1 140 29 29 HIS HE1 H 8.58 0.01 1 141 30 30 ASP H H 8.39 0.01 1 142 30 30 ASP HA H 4.27 0.01 1 143 30 30 ASP HB2 H 3.13 0.01 1 144 30 30 ASP HB3 H 2.76 0.01 1 145 31 31 VAL H H 8.32 0.01 1 146 31 31 VAL HA H 3.70 0.01 1 147 31 31 VAL HB H 2.23 0.01 1 148 31 31 VAL HG1 H 1.08 0.01 1 149 31 31 VAL HG2 H 1.00 0.01 1 150 32 32 VAL H H 8.18 0.01 1 151 32 32 VAL HA H 3.68 0.01 1 152 32 32 VAL HB H 2.09 0.01 1 153 32 32 VAL HG1 H 1.02 0.01 1 154 32 32 VAL HG2 H 0.89 0.01 1 155 33 33 SER H H 7.93 0.01 1 156 33 33 SER HA H 3.96 0.01 1 157 33 33 SER HB2 H 3.72 0.01 1 158 33 33 SER HB3 H 3.59 0.01 1 159 34 34 PHE H H 7.90 0.01 1 160 34 34 PHE HA H 4.12 0.01 1 161 34 34 PHE HB2 H 2.95 0.01 1 162 34 34 PHE HB3 H 2.86 0.01 1 163 34 34 PHE HD1 H 6.65 0.01 3 164 34 34 PHE HE1 H 6.97 0.01 3 165 34 34 PHE HZ H 6.81 0.01 1 166 35 35 PHE H H 7.84 0.01 1 167 35 35 PHE HA H 4.35 0.01 1 168 35 35 PHE HB2 H 2.95 0.01 1 169 35 35 PHE HB3 H 2.88 0.01 1 170 35 35 PHE HD1 H 7.39 0.01 3 171 35 35 PHE HE1 H 7.24 0.01 3 172 35 35 PHE HZ H 7.17 0.01 1 173 36 36 ARG H H 7.77 0.01 1 174 36 36 ARG HA H 4.42 0.01 1 175 36 36 ARG HB2 H 1.84 0.01 2 176 36 36 ARG HD2 H 3.12 0.01 2 177 36 36 ARG HE H 7.42 0.01 1 178 36 36 ARG HG2 H 1.64 0.01 2 179 37 37 PRO HA H 4.29 0.01 1 180 37 37 PRO HB2 H 2.16 0.01 2 181 37 37 PRO HD2 H 3.70 0.01 1 182 37 37 PRO HD3 H 3.51 0.01 1 183 37 37 PRO HG2 H 1.80 0.01 2 184 38 38 LYS H H 8.10 0.01 1 185 38 38 LYS HA H 4.27 0.01 1 186 38 38 LYS HB2 H 1.82 0.01 2 187 38 38 LYS HD2 H 1.64 0.01 2 188 39 39 LYS H H 7.99 0.01 1 189 39 39 LYS HA H 4.19 0.01 1 190 39 39 LYS HB2 H 1.77 0.01 2 191 39 39 LYS HD2 H 1.66 0.01 1 192 39 39 LYS HD3 H 1.58 0.01 1 193 39 39 LYS HG2 H 1.40 0.01 2 194 40 40 LYS H H 8.04 0.01 1 195 40 40 LYS HA H 4.22 0.01 1 196 40 40 LYS HB2 H 1.78 0.01 2 197 40 40 LYS HD2 H 1.63 0.01 1 198 40 40 LYS HD3 H 1.59 0.01 1 199 40 40 LYS HG2 H 1.39 0.01 2 200 41 41 LYS H H 8.18 0.01 1 201 41 41 LYS HA H 4.16 0.01 1 202 41 41 LYS HB2 H 1.73 0.01 2 203 41 41 LYS HD2 H 1.62 0.01 1 204 41 41 LYS HD3 H 1.58 0.01 1 205 41 41 LYS HG2 H 1.38 0.01 2 206 42 42 HIS H H 7.86 0.01 1 207 42 42 HIS HA H 4.38 0.01 1 208 42 42 HIS HB2 H 3.22 0.01 1 209 42 42 HIS HB3 H 3.04 0.01 1 210 42 42 HIS HD2 H 7.20 0.01 1 211 42 42 HIS HE1 H 8.58 0.01 1 stop_ save_