data_18970 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; peptide leucine arginine ; _BMRB_accession_number 18970 _BMRB_flat_file_name bmr18970.str _Entry_type original _Submission_date 2013-01-23 _Accession_date 2013-01-23 _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 Polte Tobias . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-11 update BMRB 'update entry citation' 2013-09-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Therapeutic potential of the peptide leucine arginine as a new nonplant bowman-birk-like serine protease inhibitor.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23988198 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rothemund Sven . . 2 Sonnichsen Frank D. . 3 Polte Tobias . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 56 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6732 _Page_last 6744 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name peptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label peptide $peptide 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_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2141.617 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence LVRGCWTKSYPPKPCFVR loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 VAL 3 3 ARG 4 4 GLY 5 5 CYS 6 6 TRP 7 7 THR 8 8 LYS 9 9 SER 10 10 TYR 11 11 PRO 12 12 PRO 13 13 LYS 14 14 PRO 15 15 CYS 16 16 PHE 17 17 VAL 18 18 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2M3N "Peptide Leucine Arginine" 100.00 18 100.00 100.00 2.02e-03 EMBL CAC93861 "peptide leucine arginine precursor (pLR) [Rana pipiens]" 100.00 62 100.00 100.00 2.66e-04 GB AFR43669 "ranacyclin-P precursor [Rana pipiens]" 100.00 62 100.00 100.00 2.66e-04 SP P83663 "RecName: Full=Ranacyclin-E [Pelophylax esculentus]" 72.22 17 100.00 100.00 5.36e+00 SP Q90WP7 "RecName: Full=Peptide leucine arginine; Short=pLR; Flags: Precursor" 100.00 62 100.00 100.00 2.66e-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 _Details $peptide Humans 9606 Eukaryota Metazoa Homo sapiens ; correct natural source lithobates pipiens formerly rana pipiens (north american leopard frog) ; 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 $peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; pH 3.5 concentration 1mM ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $peptide 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; pH 3.5 1mM ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 % 'natural abundance' $peptide 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 8.0.3 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ 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_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 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 600 _Details 'triple resonance cryprobehead' save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details TSP 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 TSP C 13 'methyl carbon' ppm 0.00 internal direct . . . 1.0 TSP H 1 'methyl protons' ppm 0.00 internal direct . . . 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_ _Experiment_label '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 peptide _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 LEU HA H 4.0550 . 1 2 1 1 LEU HB2 H 1.6800 . 2 3 1 1 LEU HB3 H 1.6980 . 2 4 1 1 LEU HG H 1.6010 . 1 5 1 1 LEU HD1 H 0.9140 . 2 6 1 1 LEU HD2 H 0.9100 . 2 7 1 1 LEU CA C 54.6100 . 1 8 1 1 LEU CB C 42.8700 . 1 9 1 1 LEU CD1 C 24.2570 . 2 10 1 1 LEU CD2 C 24.4200 . 2 11 2 2 VAL H H 8.6490 . 1 12 2 2 VAL HA H 4.1680 . 1 13 2 2 VAL HB H 2.0230 . 1 14 2 2 VAL HG1 H 0.9160 . 2 15 2 2 VAL HG2 H 0.9090 . 2 16 2 2 VAL CA C 62.4900 . 1 17 2 2 VAL CB C 33.0100 . 1 18 2 2 VAL CG1 C 21.1100 . 2 19 3 3 ARG H H 8.6740 . 1 20 3 3 ARG HA H 4.4040 . 1 21 3 3 ARG HB2 H 1.7950 . 2 22 3 3 ARG HB3 H 1.8130 . 2 23 3 3 ARG HG3 H 1.7910 . 2 24 3 3 ARG HD2 H 3.1950 . 2 25 3 3 ARG HD3 H 3.2030 . 2 26 3 3 ARG HE H 7.2070 . 1 27 3 3 ARG CA C 56.3100 . 1 28 3 3 ARG CB C 31.0000 . 1 29 3 3 ARG CD C 43.4600 . 1 30 4 4 GLY H H 8.4840 . 1 31 4 4 GLY HA2 H 3.9020 . 2 32 4 4 GLY HA3 H 3.9010 . 2 33 4 4 GLY CA C 44.9600 . 1 34 5 5 CYS H H 8.0440 . 1 35 5 5 CYS HA H 4.6610 . 1 36 5 5 CYS HB2 H 2.6900 . 2 37 5 5 CYS HB3 H 3.0380 . 2 38 5 5 CYS CA C 57.0100 . 1 39 5 5 CYS CB C 37.5000 . 1 40 6 6 TRP H H 7.2270 . 1 41 6 6 TRP HA H 5.1090 . 1 42 6 6 TRP HB2 H 2.9820 . 2 43 6 6 TRP HB3 H 3.2980 . 2 44 6 6 TRP HZ2 H 7.4880 . 1 45 6 6 TRP CA C 56.6900 . 1 46 6 6 TRP CB C 32.1600 . 1 47 6 6 TRP CZ2 C 114.8340 . 1 48 7 7 THR H H 9.2520 . 1 49 7 7 THR HA H 4.3300 . 1 50 7 7 THR HB H 4.4470 . 1 51 7 7 THR HG2 H 1.1760 . 1 52 7 7 THR CA C 61.8500 . 1 53 7 7 THR CB C 70.4400 . 1 54 7 7 THR CG2 C 22.2700 . 1 55 8 8 LYS H H 8.4660 . 1 56 8 8 LYS HA H 4.4550 . 1 57 8 8 LYS HB2 H 1.7010 . 2 58 8 8 LYS HB3 H 1.9850 . 2 59 8 8 LYS HG2 H 1.4430 . 2 60 8 8 LYS HG3 H 1.5170 . 2 61 8 8 LYS HD2 H 1.7090 . 2 62 8 8 LYS HD3 H 1.7090 . 2 63 8 8 LYS HE2 H 3.0380 . 2 64 8 8 LYS HE3 H 3.0330 . 2 65 8 8 LYS HZ H 7.5000 . 1 66 8 8 LYS CA C 55.8800 . 1 67 8 8 LYS CE C 42.2000 . 1 68 9 9 SER H H 7.5080 . 1 69 9 9 SER HA H 4.3880 . 1 70 9 9 SER HB2 H 3.7750 . 2 71 9 9 SER HB3 H 3.8780 . 2 72 9 9 SER CA C 57.5900 . 1 73 9 9 SER CB C 65.1450 . 1 74 10 10 TYR H H 8.4920 . 1 75 10 10 TYR HA H 4.6140 . 1 76 10 10 TYR HB2 H 2.8890 . 2 77 10 10 TYR HB3 H 2.9520 . 2 78 10 10 TYR HE2 H 6.8480 . 3 79 10 10 TYR CA C 55.5600 . 1 80 10 10 TYR CB C 40.5200 . 1 81 10 10 TYR CE2 C 118.4740 . 1 82 11 11 PRO HA H 4.2920 . 1 83 11 11 PRO HB2 H 2.0940 . 2 84 11 11 PRO HD2 H 3.3910 . 2 85 11 11 PRO HD3 H 3.4910 . 2 86 11 11 PRO CA C 62.0200 . 1 87 11 11 PRO CB C 32.9500 . 1 88 11 11 PRO CD C 50.1700 . 1 89 12 12 PRO HA H 4.3270 . 1 90 12 12 PRO HB2 H 2.5040 . 2 91 12 12 PRO HD2 H 3.5210 . 2 92 12 12 PRO HD3 H 3.6630 . 2 93 12 12 PRO CA C 63.7500 . 1 94 12 12 PRO CB C 32.8900 . 1 95 12 12 PRO CD C 50.7250 . 1 96 13 13 LYS H H 8.2090 . 1 97 13 13 LYS HA H 4.9750 . 1 98 13 13 LYS HB2 H 1.6320 . 2 99 13 13 LYS HB3 H 1.7840 . 2 100 13 13 LYS HG2 H 1.4120 . 2 101 13 13 LYS HG3 H 1.4540 . 2 102 13 13 LYS HD2 H 1.6550 . 2 103 13 13 LYS HD3 H 1.6550 . 2 104 13 13 LYS HE2 H 2.9390 . 2 105 13 13 LYS HE3 H 2.9370 . 2 106 13 13 LYS HZ H 7.5000 . 1 107 13 13 LYS CA C 53.2800 . 1 108 13 13 LYS CE C 42.1800 . 1 109 14 14 PRO HA H 4.1170 . 1 110 14 14 PRO HD2 H 3.5210 . 2 111 14 14 PRO HD3 H 3.7710 . 2 112 14 14 PRO CA C 62.7500 . 1 113 14 14 PRO CD C 50.6500 . 1 114 15 15 CYS H H 7.8600 . 1 115 15 15 CYS HA H 4.0840 . 1 116 15 15 CYS HB2 H 2.7180 . 2 117 15 15 CYS HB3 H 3.1210 . 2 118 15 15 CYS CA C 55.3900 . 1 119 15 15 CYS CB C 41.0950 . 1 120 16 16 PHE H H 8.3450 . 1 121 16 16 PHE HA H 4.6110 . 1 122 16 16 PHE HB2 H 3.0020 . 2 123 16 16 PHE HB3 H 3.0020 . 2 124 16 16 PHE CA C 57.6800 . 1 125 16 16 PHE CB C 40.1300 . 1 126 17 17 VAL H H 8.0490 . 1 127 17 17 VAL HA H 3.9880 . 1 128 17 17 VAL HB H 1.9230 . 1 129 17 17 VAL HG1 H 0.8440 . 2 130 17 17 VAL CA C 62.0700 . 1 131 17 17 VAL CB C 33.3600 . 1 132 17 17 VAL CG1 C 21.0300 . 2 133 18 18 ARG H H 8.3450 . 1 134 18 18 ARG HA H 4.1690 . 1 135 18 18 ARG HD2 H 3.2150 . 2 136 18 18 ARG HD3 H 3.2140 . 2 137 18 18 ARG HE H 7.2320 . 1 138 18 18 ARG CA C 56.1700 . 1 stop_ save_