data_26040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of pseudin-2 analog (Ps-P) ; _BMRB_accession_number 26040 _BMRB_flat_file_name bmr26040.str _Entry_type original _Submission_date 2016-04-18 _Accession_date 2016-04-18 _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 Jeon Dasom . . 2 Kim Jin-Kyoung . . 3 Shin Areum . . 4 Kim Yangmee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-07-26 update BMRB 'update entry citation' 2017-04-24 original author 'original release' stop_ _Original_release_date 2016-07-08 save_ ############################# # Citation for this entry # ############################# save_Ps-P _Saveframe_category entry_citation _Citation_full . _Citation_title ; Investigation of cationicity and structure of pseudin-2 analogues for enhanced bacterial selectivity and anti-inflammatory activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28469145 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jeon Dasom . . 2 Jeong Min-Cheol C. . 3 Jacob Binu . . 4 Bang 'Jeong Kyu' K. . 5 Kim Eun-Hee H. . 6 Cheong Chaejoon . . 7 Jung 'In Duk' D. . 8 Park Yoonkyung . . 9 Kim Yangmee . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1455 _Page_last 1455 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'pseudin-2 analog (Ps-P)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ps-P _Molecular_mass 2730.264 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; GLNALKKVFQPIHEAIKLIN NHVQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 ASN 4 4 ALA 5 5 LEU 6 6 LYS 7 7 LYS 8 8 VAL 9 9 PHE 10 10 GLN 11 11 PRO 12 12 ILE 13 13 HIS 14 14 GLU 15 15 ALA 16 16 ILE 17 17 LYS 18 18 LEU 19 19 ILE 20 20 ASN 21 21 ASN 22 22 HIS 23 23 VAL 24 24 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'paradox frog' 43558 Eukaryota Metazoa Pseudis paradoxa 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_1mM_Ps-P _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 200 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $1mM_Ps-P save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $1mM_Ps-P save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $1mM_Ps-P save_ ####################### # Sample conditions # ####################### save_200mM_DPC _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _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 NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $1mM_Ps-P stop_ _Sample_conditions_label $200mM_DPC _Chem_shift_reference_set_label $DSS _Mol_system_component_name entity _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 3.950 0.004 . 2 1 1 GLY HA3 H 3.839 0.007 . 3 2 2 LEU H H 9.299 0.010 . 4 2 2 LEU HA H 4.163 0.003 . 5 2 2 LEU HB2 H 1.771 0.011 . 6 2 2 LEU HB3 H 1.771 0.011 . 7 2 2 LEU HG H 1.649 0.010 . 8 2 2 LEU HD2 H 0.991 0.001 . 9 3 3 ASN H H 8.767 0.021 . 10 3 3 ASN HA H 4.344 0.019 . 11 3 3 ASN HB2 H 2.835 0.021 . 12 3 3 ASN HB3 H 2.771 0.009 . 13 3 3 ASN HD21 H 6.895 0.008 . 14 3 3 ASN HD22 H 7.066 0.044 . 15 4 4 ALA H H 8.288 0.011 . 16 4 4 ALA HA H 4.154 0.004 . 17 4 4 ALA HB H 1.478 0.024 . 18 5 5 LEU H H 7.831 0.011 . 19 5 5 LEU HA H 4.080 0.011 . 20 5 5 LEU HB2 H 1.758 0.008 . 21 5 5 LEU HB3 H 1.758 0.008 . 22 5 5 LEU HG H 1.620 0.011 . 23 5 5 LEU HD1 H 0.890 0.010 . 24 5 5 LEU HD2 H 1.037 0.042 . 25 6 6 LYS H H 8.200 0.008 . 26 6 6 LYS HA H 4.041 0.002 . 27 6 6 LYS HB2 H 1.968 0.011 . 28 6 6 LYS HB3 H 1.968 0.011 . 29 6 6 LYS HG2 H 1.531 0.014 . 30 6 6 LYS HG3 H 1.531 0.014 . 31 6 6 LYS HD2 H 1.815 0.015 . 32 6 6 LYS HD3 H 1.815 0.015 . 33 7 7 LYS H H 7.666 0.024 . 34 7 7 LYS HA H 3.986 0.007 . 35 7 7 LYS HB2 H 1.960 0.007 . 36 7 7 LYS HB3 H 1.960 0.007 . 37 7 7 LYS HG2 H 1.589 0.027 . 38 7 7 LYS HG3 H 1.516 0.007 . 39 7 7 LYS HD2 H 1.831 0.025 . 40 7 7 LYS HD3 H 1.831 0.025 . 41 7 7 LYS HE2 H 2.942 0.030 . 42 7 7 LYS HE3 H 2.942 0.030 . 43 8 8 VAL H H 7.933 0.020 . 44 8 8 VAL HA H 4.179 0.013 . 45 8 8 VAL HB H 2.175 0.024 . 46 8 8 VAL HG1 H 0.985 0.017 . 47 8 8 VAL HG2 H 0.985 0.017 . 48 9 9 PHE H H 8.183 0.019 . 49 9 9 PHE HA H 4.643 0.002 . 50 9 9 PHE HB2 H 3.417 0.007 . 51 9 9 PHE HB3 H 3.181 0.013 . 52 9 9 PHE HE1 H 7.419 0.009 . 53 9 9 PHE HE2 H 7.419 0.009 . 54 10 10 GLN H H 8.033 0.027 . 55 10 10 GLN HA H 4.165 0.005 . 56 10 10 GLN HB2 H 2.319 0.019 . 57 10 10 GLN HB3 H 2.116 0.023 . 58 10 10 GLN HG2 H 2.471 0.014 . 59 10 10 GLN HG3 H 2.471 0.014 . 60 11 11 PRO HA H 4.643 0.000 . 61 11 11 PRO HB2 H 1.948 0.041 . 62 11 11 PRO HB3 H 1.841 0.016 . 63 11 11 PRO HG2 H 1.977 0.007 . 64 11 11 PRO HG3 H 1.977 0.007 . 65 11 11 PRO HD2 H 3.735 0.011 . 66 11 11 PRO HD3 H 3.735 0.011 . 67 12 12 ILE H H 7.427 0.007 . 68 12 12 ILE HA H 3.716 0.027 . 69 12 12 ILE HB H 1.986 0.006 . 70 12 12 ILE HG2 H 0.958 0.009 . 71 12 12 ILE HD1 H 0.860 0.010 . 72 13 13 HIS H H 8.476 0.012 . 73 13 13 HIS HA H 4.369 0.026 . 74 13 13 HIS HB2 H 3.446 0.015 . 75 13 13 HIS HB3 H 3.115 0.123 . 76 13 13 HIS HD2 H 7.203 0.036 . 77 14 14 GLU H H 8.395 0.008 . 78 14 14 GLU HA H 3.979 0.005 . 79 14 14 GLU HB2 H 2.198 0.019 . 80 14 14 GLU HB3 H 2.101 0.025 . 81 14 14 GLU HG2 H 2.499 0.028 . 82 14 14 GLU HG3 H 2.499 0.028 . 83 15 15 ALA H H 7.816 0.012 . 84 15 15 ALA HA H 3.999 0.010 . 85 15 15 ALA HB H 1.398 0.017 . 86 16 16 ILE H H 8.140 0.039 . 87 16 16 ILE HA H 3.635 0.014 . 88 16 16 ILE HG2 H 0.928 0.008 . 89 16 16 ILE HD1 H 0.819 0.013 . 90 17 17 LYS H H 7.767 0.026 . 91 17 17 LYS HA H 4.157 0.003 . 92 17 17 LYS HB2 H 1.939 0.018 . 93 17 17 LYS HB3 H 1.939 0.018 . 94 17 17 LYS HG2 H 1.532 0.022 . 95 17 17 LYS HG3 H 1.532 0.022 . 96 17 17 LYS HD2 H 1.739 0.014 . 97 17 17 LYS HD3 H 1.739 0.014 . 98 17 17 LYS HE2 H 2.961 0.015 . 99 17 17 LYS HE3 H 2.961 0.015 . 100 18 18 LEU H H 7.827 0.003 . 101 18 18 LEU HA H 3.751 0.007 . 102 18 18 LEU HB2 H 1.802 0.012 . 103 18 18 LEU HB3 H 1.802 0.012 . 104 18 18 LEU HG H 1.617 0.013 . 105 18 18 LEU HD1 H 0.868 0.002 . 106 18 18 LEU HD2 H 0.868 0.002 . 107 19 19 ILE H H 8.058 0.014 . 108 19 19 ILE HA H 3.740 0.004 . 109 20 20 ASN H H 8.436 0.031 . 110 20 20 ASN HA H 4.527 0.007 . 111 20 20 ASN HB2 H 2.818 0.013 . 112 20 20 ASN HB3 H 2.749 0.008 . 113 21 21 ASN H H 8.064 0.011 . 114 21 21 ASN HA H 4.603 0.002 . 115 21 21 ASN HB2 H 2.839 0.017 . 116 21 21 ASN HB3 H 2.762 0.010 . 117 21 21 ASN HD21 H 6.740 0.009 . 118 21 21 ASN HD22 H 7.651 0.011 . 119 22 22 HIS H H 7.748 0.018 . 120 22 22 HIS HA H 4.322 0.011 . 121 22 22 HIS HB2 H 3.471 0.000 . 122 22 22 HIS HB3 H 3.188 0.009 . 123 22 22 HIS HD2 H 7.247 0.007 . 124 23 23 VAL H H 7.573 0.004 . 125 23 23 VAL HA H 4.092 0.010 . 126 23 23 VAL HB H 2.250 0.031 . 127 23 23 VAL HG1 H 0.987 0.006 . 128 23 23 VAL HG2 H 0.902 0.013 . 129 24 24 GLN H H 7.780 0.002 . 130 24 24 GLN HA H 4.177 0.009 . 131 24 24 GLN HB2 H 1.925 0.003 . 132 24 24 GLN HB3 H 1.925 0.003 . 133 24 24 GLN HE21 H 7.557 0.009 . 134 24 24 GLN HE22 H 7.557 0.009 . stop_ save_