data_15751 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SYNTHESIS, STRUCTURE AND ACTIVITIES OF AN ORAL MUCOSAL ALPHA-DEFENSIN FROM RHESUS MACAQUE ; _BMRB_accession_number 15751 _BMRB_flat_file_name bmr15751.str _Entry_type new _Submission_date 2008-05-02 _Accession_date 2008-05-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This protein is an Musocal ALPHA-DEFENSIN from Rhesus Macaque.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vasudevan Sheeja V. . 2 Yuan Jun . . 3 Osapay George . . 4 Tran Patti . . 5 Tai Kenneth . . 6 Selsted Michael . . 7 Cocco Melanie J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 170 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-02-23 update BMRB 'complete entry citation' 2008-11-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Synthesis, structure and activities of an oral mucosal alpha-defensin from rhesus macaque' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18930922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vasudevan Sheeja . . 2 Yuan Jun . . 3 Osapay George . . 4 Tran Patti . . 5 Tai Kenneth . . 6 Liang Warren . . 7 Kumar Vasanth . . 8 Selsted Michael E. . 9 Cocco Melanie J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35869 _Page_last 35877 _Year 2008 _Details . loop_ _Keyword 'Antimicrobial peptide' defensin 'rhesus macaque' 'anti parallel beta sheet' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ROAD-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ROAD-1 $ROAD-1 stop_ _System_molecular_weight 3754.39 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'anti-microbial peptide' stop_ _Database_query_date . _Details 'This peptide has anti-microbial activity and is found in the oral mucosa of Rhesus Macaque.' save_ ######################## # Monomeric polymers # ######################## save_ROAD-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ROAD-1 _Molecular_mass 3754.392 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Antimicrobial peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; RRTCHCRSRCLRRESNSGSC NINGRIFSLCCR ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ARG 3 THR 4 CYS 5 HIS 6 CYS 7 ARG 8 SER 9 ARG 10 CYS 11 LEU 12 ARG 13 ARG 14 GLU 15 SER 16 ASN 17 SER 18 GLY 19 SER 20 CYS 21 ASN 22 ILE 23 ASN 24 GLY 25 ARG 26 ILE 27 PHE 28 SER 29 LEU 30 CYS 31 CYS 32 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2K1I "Synthesis, Structure And Activities Of An Oral Mucosal Alpha-defensin From Rhesus Macaque" 100.00 32 100.00 100.00 3.56e-11 GB ACF98291 "oral alpha defensin 1 precursor [Macaca mulatta]" 100.00 93 100.00 100.00 1.08e-12 REF NP_001124531 "oral alpha defensin 1 precursor [Macaca mulatta]" 100.00 93 100.00 100.00 1.08e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ROAD-1 'rhesus monkey' 9544 Eukaryota Metazoa rhesus macaque 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 $ROAD-1 '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 $ROAD-1 0.3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task processing stop_ _Details 'NmrDraw was used for processing the raw data.' save_ save_Analysis _Saveframe_category software _Name Analysis _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Analysis was used for assigning the protein.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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 303 . K pH 3.8 . pH pressure 1 . atm 'ionic strength' 0.05 . 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 . . . 1.0 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 $Analysis stop_ 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 ROAD-1 _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 ARG HH21 H 1.233 0.000 1 2 1 1 ARG HH22 H 1.233 0.000 1 3 3 3 THR H H 8.956 0.002 1 4 3 3 THR HA H 4.479 0.003 1 5 3 3 THR HB H 4.083 0.004 1 6 3 3 THR HG1 H 4.725 0.001 1 7 3 3 THR HG2 H 1.187 0.001 1 8 4 4 CYS H H 8.708 0.002 1 9 4 4 CYS HA H 5.689 0.003 1 10 4 4 CYS HB2 H 2.509 0.006 2 11 4 4 CYS HB3 H 3.066 0.007 2 12 5 5 HIS H H 9.089 0.003 1 13 5 5 HIS HA H 4.660 0.004 1 14 5 5 HIS HB2 H 2.641 0.006 2 15 5 5 HIS HB3 H 3.158 0.005 2 16 5 5 HIS HD1 H 7.377 0.003 1 17 5 5 HIS HE1 H 8.434 0.007 1 18 6 6 CYS H H 9.157 0.001 1 19 6 6 CYS HA H 5.439 0.018 1 20 6 6 CYS HB2 H 2.666 0.006 2 21 6 6 CYS HB3 H 2.924 0.005 2 22 7 7 ARG H H 9.648 0.003 1 23 7 7 ARG HA H 4.874 0.002 1 24 7 7 ARG HB2 H 1.842 0.013 1 25 7 7 ARG HB3 H 1.824 0.006 1 26 7 7 ARG HD2 H 3.226 0.002 1 27 7 7 ARG HD3 H 3.238 0.000 1 28 7 7 ARG HE H 5.445 0.001 1 29 7 7 ARG HG2 H 1.571 0.005 1 30 7 7 ARG HG3 H 1.566 0.005 1 31 7 7 ARG HH11 H 4.727 0.000 1 32 7 7 ARG HH12 H 4.727 0.000 1 33 7 7 ARG HH21 H 1.815 0.000 1 34 7 7 ARG HH22 H 1.815 0.000 1 35 8 8 SER H H 8.962 0.000 1 36 8 8 SER HA H 4.227 0.005 1 37 8 8 SER HB2 H 3.760 0.005 2 38 8 8 SER HB3 H 3.878 0.005 2 39 9 9 ARG H H 7.112 0.001 1 40 9 9 ARG HA H 4.512 0.004 1 41 9 9 ARG HB2 H 1.648 0.005 2 42 9 9 ARG HB3 H 1.728 0.002 2 43 9 9 ARG HD2 H 3.224 0.000 1 44 9 9 ARG HD3 H 3.223 0.001 1 45 10 10 CYS H H 8.931 0.002 1 46 10 10 CYS HA H 4.876 0.005 1 47 10 10 CYS HB2 H 2.787 0.006 2 48 10 10 CYS HB3 H 3.278 0.005 2 49 11 11 LEU H H 8.639 0.004 1 50 11 11 LEU HA H 4.419 0.005 1 51 11 11 LEU HB2 H 1.548 0.004 2 52 11 11 LEU HB3 H 1.665 0.005 2 53 11 11 LEU HD1 H 0.792 0.004 2 54 11 11 LEU HD2 H 0.823 0.004 2 55 11 11 LEU HG H 1.353 0.006 1 56 12 12 ARG H H 8.296 0.002 1 57 12 12 ARG HA H 4.049 0.003 1 58 12 12 ARG HB2 H 1.781 0.004 2 59 12 12 ARG HB3 H 1.874 0.005 2 60 12 12 ARG HD2 H 3.249 0.000 1 61 12 12 ARG HD3 H 3.246 0.003 1 62 12 12 ARG HG2 H 1.716 0.000 1 63 12 12 ARG HG3 H 1.716 0.000 1 64 13 13 ARG H H 8.398 0.002 1 65 13 13 ARG HA H 4.112 0.004 1 66 13 13 ARG HB2 H 2.044 0.001 1 67 13 13 ARG HB3 H 2.039 0.004 1 68 13 13 ARG HD2 H 3.890 0.000 1 69 13 13 ARG HD3 H 3.895 0.001 1 70 13 13 ARG HG2 H 3.167 0.001 1 71 13 13 ARG HG3 H 3.177 0.005 1 72 13 13 ARG HH12 H 5.411 0.000 1 73 13 13 ARG HH22 H 5.406 0.001 1 74 14 14 GLU H H 7.823 0.003 1 75 14 14 GLU HA H 4.573 0.003 1 76 14 14 GLU HB2 H 2.164 0.004 2 77 14 14 GLU HB3 H 2.383 0.006 2 78 14 14 GLU HG2 H 1.591 0.005 2 79 14 14 GLU HG3 H 1.888 0.004 2 80 15 15 SER H H 9.217 0.004 1 81 15 15 SER HA H 4.757 0.000 1 82 16 16 ASN H H 9.153 0.002 1 83 16 16 ASN HA H 4.726 0.001 1 84 16 16 ASN HB2 H 2.798 0.004 2 85 16 16 ASN HB3 H 3.082 0.005 2 86 16 16 ASN HD21 H 6.723 0.004 1 87 16 16 ASN HD22 H 7.430 0.001 1 88 17 17 SER H H 9.400 0.003 1 89 17 17 SER HA H 4.786 0.004 1 90 17 17 SER HB2 H 3.505 0.005 2 91 17 17 SER HB3 H 4.029 0.005 2 92 18 18 GLY H H 8.046 0.004 1 93 18 18 GLY HA2 H 3.928 0.005 2 94 18 18 GLY HA3 H 4.556 0.004 2 95 19 19 SER H H 8.745 0.001 1 96 19 19 SER HA H 5.355 0.004 1 97 20 20 CYS H H 8.490 0.006 1 98 20 20 CYS HA H 4.881 0.001 1 99 20 20 CYS HB2 H 3.208 0.003 2 100 20 20 CYS HB3 H 3.332 0.005 2 101 21 21 ASN H H 8.741 0.004 1 102 21 21 ASN HA H 4.927 0.008 1 103 21 21 ASN HB2 H 2.474 0.007 2 104 21 21 ASN HB3 H 2.769 0.005 2 105 21 21 ASN HD21 H 6.614 0.002 1 106 21 21 ASN HD22 H 7.242 0.002 1 107 22 22 ILE H H 8.822 0.004 1 108 22 22 ILE HA H 4.309 0.004 1 109 22 22 ILE HB H 3.186 0.000 1 110 22 22 ILE HD1 H 0.598 0.004 1 111 22 22 ILE HG2 H 0.812 0.003 1 112 23 23 ASN H H 7.704 0.001 1 113 23 23 ASN HA H 4.413 0.003 1 114 23 23 ASN HB2 H 3.144 0.003 1 115 23 23 ASN HD21 H 6.616 0.001 1 116 23 23 ASN HD22 H 7.246 0.002 1 117 24 24 GLY H H 8.325 0.003 1 118 24 24 GLY HA2 H 3.665 0.007 2 119 24 24 GLY HA3 H 4.222 0.004 2 120 25 25 ARG H H 7.709 0.003 1 121 25 25 ARG HA H 4.441 0.006 1 122 25 25 ARG HB2 H 1.586 0.002 2 123 25 25 ARG HB3 H 1.739 0.002 2 124 25 25 ARG HD2 H 3.192 0.000 1 125 25 25 ARG HD3 H 3.189 0.003 1 126 25 25 ARG HG2 H 1.430 0.000 1 127 25 25 ARG HG3 H 1.420 0.009 1 128 26 26 ILE H H 8.077 0.002 1 129 26 26 ILE HA H 4.663 0.005 1 130 26 26 ILE HB H 1.775 0.003 1 131 26 26 ILE HD1 H 0.739 0.004 1 132 26 26 ILE HG12 H 1.249 0.009 2 133 26 26 ILE HG13 H 1.448 0.004 2 134 26 26 ILE HG2 H 0.935 0.003 1 135 27 27 PHE H H 8.964 0.003 1 136 27 27 PHE HA H 4.981 0.004 1 137 27 27 PHE HB2 H 2.603 0.005 2 138 27 27 PHE HB3 H 3.227 0.001 2 139 27 27 PHE HD1 H 7.021 0.002 3 140 27 27 PHE HD2 H 7.021 0.002 3 141 27 27 PHE HE1 H 7.113 0.000 3 142 27 27 PHE HE2 H 7.113 0.000 3 143 27 27 PHE HZ H 7.310 0.004 1 144 28 28 SER H H 8.732 0.002 1 145 28 28 SER HA H 4.795 0.136 1 146 28 28 SER HB2 H 3.670 0.001 2 147 28 28 SER HB3 H 3.753 0.003 2 148 29 29 LEU H H 8.422 0.004 1 149 29 29 LEU HA H 4.481 0.004 1 150 29 29 LEU HB2 H 1.535 0.004 1 151 29 29 LEU HB3 H 1.528 0.004 1 152 29 29 LEU HD1 H 0.690 0.003 2 153 29 29 LEU HD2 H 0.775 0.005 2 154 29 29 LEU HG H 1.273 0.003 1 155 30 30 CYS H H 8.770 0.003 1 156 30 30 CYS HA H 5.347 0.007 1 157 30 30 CYS HB2 H 2.872 0.007 2 158 30 30 CYS HB3 H 3.162 0.004 2 159 31 31 CYS H H 9.083 0.003 1 160 31 31 CYS HA H 5.758 0.001 1 161 31 31 CYS HB2 H 2.811 0.005 2 162 31 31 CYS HB3 H 3.042 0.004 2 163 32 32 ARG H H 8.796 0.002 1 164 32 32 ARG HA H 4.447 0.004 1 165 32 32 ARG HB2 H 1.931 0.002 1 166 32 32 ARG HB3 H 1.924 0.003 1 167 32 32 ARG HD2 H 3.185 0.000 1 168 32 32 ARG HD3 H 3.188 0.001 1 169 32 32 ARG HG2 H 1.751 0.004 1 170 32 32 ARG HG3 H 1.745 0.001 1 stop_ save_