data_15302 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; a novel lectin-like peptide from Odorrana grahami ; _BMRB_accession_number 15302 _BMRB_flat_file_name bmr15302.str _Entry_type new _Submission_date 2007-06-13 _Accession_date 2007-06-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Jun . . 2 Li Jianxu . . 3 Lin Donghai . . 4 Lai Ren . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-15 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'Odorranalectin is a small peptide lectin with potential for drug delivery and targeting.' _Citation_status published _Citation_type journal _PubMed_ID 18584053 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Jianxu . . 2 Wu Hongbing . . 3 Hong Jing . . 4 Xu Xueqing . . 5 Yang Hailong . . 6 Wu Bingxian . . 7 Wang Yipeng . . 8 Zhu Jianhua . . 9 Lai Ren . . 10 Jiang Xinguo . . 11 Lin Donghai . . 12 Prescott Mark C. . 13 Rees Huw H. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PLoS ONE' _Journal_volume 3 _Journal_issue 6 _Page_first e2381 _Page_last e2381 _Year 2008 loop_ _Keyword lectin peptide Odorrana stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Odorrana loop_ _Mol_system_component_name _Mol_label Odorrana $entity stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1894.231 _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence YASPKCFRYPNGVLACT loop_ _Residue_seq_code _Residue_label 1 TYR 2 ALA 3 SER 4 PRO 5 LYS 6 CYS 7 PHE 8 ARG 9 TYR 10 PRO 11 ASN 12 GLY 13 VAL 14 LEU 15 ALA 16 CYS 17 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 20001 odorranalectin 100.00 17 100.00 100.00 8.56e-03 PDB 2JQW "A Novel Lectin-Like Peptide From Odorrana Grahami" 100.00 17 100.00 100.00 8.56e-03 GB ABW34702 "odorranalectin precursor [Odorrana grahami]" 100.00 61 100.00 100.00 5.73e-04 GB ADV36145 "odorranalectin-HN1 antimicrobial peptide precursor [Odorrana hainanensis]" 100.00 61 100.00 100.00 1.35e-03 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 Odorrana 6 6 SG Odorrana 16 16 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 $entity 'Yunnanfu frog' 167935 Eukaryota Metazoa Odorrana grahami 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 'purified from the natural source' . . . . ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ save_ save_ARIA _Saveframe_category software _Name ARIA loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 298.1 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 internal direct ? ? ? 1 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 loop_ _Experiment_label '2D 1H-1H TOCSY' 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 Odorrana 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 TYR H H 8.339 0.019 1 2 1 1 TYR HA H 4.238 0.002 1 3 1 1 TYR HB2 H 3.273 0.008 1 4 1 1 TYR HB3 H 3.054 0.010 1 5 1 1 TYR HD1 H 7.326 0.006 1 6 1 1 TYR HE1 H 7.232 0.006 1 7 1 1 TYR HE2 H 6.950 0.003 1 8 2 2 ALA H H 8.916 0.010 1 9 2 2 ALA HA H 4.730 0.006 1 10 2 2 ALA HB H 1.508 0.008 1 11 3 3 SER H H 8.501 0.008 1 12 3 3 SER HA H 5.315 0.000 1 13 3 3 SER HB2 H 3.913 0.003 1 14 3 3 SER HB3 H 3.821 0.008 1 15 4 4 PRO HA H 4.632 0.006 1 16 4 4 PRO HB2 H 2.241 0.006 1 17 4 4 PRO HB3 H 2.047 0.004 1 18 4 4 PRO HD2 H 3.899 0.003 1 19 4 4 PRO HG2 H 2.004 0.013 1 20 4 4 PRO HG3 H 2.004 0.013 1 21 5 5 LYS H H 8.322 0.012 1 22 5 5 LYS HA H 4.512 0.005 1 23 5 5 LYS HB2 H 1.769 0.013 1 24 5 5 LYS HB3 H 1.583 0.003 1 25 5 5 LYS HD2 H 1.870 0.010 1 26 5 5 LYS HD3 H 1.870 0.010 1 27 5 5 LYS HE2 H 3.008 0.005 1 28 5 5 LYS HE3 H 3.008 0.005 1 29 5 5 LYS HG2 H 1.566 0.002 1 30 5 5 LYS HG3 H 1.566 0.002 1 31 6 6 CYS H H 8.252 0.011 1 32 6 6 CYS HA H 4.582 0.007 1 33 6 6 CYS HB2 H 2.589 0.006 2 34 6 6 CYS HB3 H 2.589 0.006 2 35 7 7 PHE H H 8.280 0.003 1 36 7 7 PHE HA H 4.779 0.004 1 37 7 7 PHE HB2 H 2.826 0.007 2 38 7 7 PHE HD1 H 7.711 0.011 1 39 7 7 PHE HD2 H 7.214 0.006 1 40 8 8 ARG H H 8.333 0.008 1 41 8 8 ARG HA H 4.617 0.008 1 42 8 8 ARG HB2 H 1.879 0.007 1 43 8 8 ARG HB3 H 1.731 0.016 1 44 8 8 ARG HD2 H 3.293 0.009 1 45 8 8 ARG HD3 H 3.293 0.009 1 46 8 8 ARG HE H 7.737 0.009 1 47 8 8 ARG HG2 H 1.695 0.011 1 48 8 8 ARG HG3 H 1.695 0.011 1 49 8 8 ARG HH21 H 7.528 0.014 2 50 9 9 TYR H H 8.500 0.008 1 51 9 9 TYR HA H 4.825 0.011 1 52 9 9 TYR HB2 H 3.221 0.017 1 53 9 9 TYR HB3 H 2.996 0.007 1 54 9 9 TYR HD1 H 7.362 0.009 1 55 9 9 TYR HD2 H 6.928 0.004 1 56 10 10 PRO HA H 4.582 0.005 1 57 10 10 PRO HB2 H 2.281 0.007 1 58 10 10 PRO HB3 H 2.197 0.008 1 59 10 10 PRO HD2 H 3.895 0.016 1 60 10 10 PRO HD3 H 3.782 0.005 1 61 10 10 PRO HG2 H 2.105 0.007 1 62 10 10 PRO HG3 H 2.105 0.007 1 63 11 11 ASN H H 8.091 0.036 1 64 11 11 ASN HA H 4.780 0.005 1 65 11 11 ASN HB2 H 3.175 0.004 1 66 11 11 ASN HB3 H 2.998 0.007 1 67 11 11 ASN HD21 H 7.326 0.006 1 68 11 11 ASN HD22 H 6.987 0.007 1 69 12 12 GLY H H 8.243 0.007 1 70 12 12 GLY HA2 H 4.025 0.004 1 71 13 13 VAL H H 7.979 0.009 1 72 13 13 VAL HA H 4.406 0.003 1 73 13 13 VAL HB H 2.265 0.009 1 74 13 13 VAL HG1 H 1.110 0.008 1 75 13 13 VAL HG2 H 1.076 0.001 1 76 14 14 LEU H H 8.301 0.011 1 77 14 14 LEU HA H 4.600 0.011 1 78 14 14 LEU HB2 H 1.858 0.008 1 79 14 14 LEU HB3 H 1.729 0.011 1 80 14 14 LEU HD1 H 1.097 0.006 1 81 14 14 LEU HD2 H 1.047 0.001 1 82 14 14 LEU HG H 1.686 0.002 1 83 15 15 ALA H H 8.215 0.011 1 84 15 15 ALA HA H 4.566 0.004 1 85 15 15 ALA HB H 1.442 0.010 1 86 16 16 CYS H H 8.441 0.011 1 87 16 16 CYS HA H 4.704 0.006 1 88 16 16 CYS HB2 H 2.684 0.007 1 89 16 16 CYS HB3 H 2.684 0.007 1 90 17 17 THR H H 7.862 0.007 1 91 17 17 THR HA H 4.424 0.006 1 92 17 17 THR HB H 4.380 0.005 1 93 17 17 THR HG2 H 1.254 0.008 1 stop_ save_