data_26882 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dual-targeting anti-angiogenic cyclic peptides as potential drug leads for cancer therapy ; _BMRB_accession_number 26882 _BMRB_flat_file_name bmr26882.str _Entry_type original _Submission_date 2016-08-28 _Accession_date 2016-08-28 _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 Chan 'Lai Yue' . . 2 Craik David J. . 3 Daly Norelle L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-06 update BMRB 'update entry citation' 2016-09-15 original author 'original release' stop_ _Original_release_date 2016-09-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dual-targeting anti-angiogenic cyclic peptides as potential drug leads for cancer therapy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27734947 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan 'Lai Yue' . . 2 Craik David J. . 3 Daly Norelle L. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific Reports' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 35347 _Page_last 35347 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MCoAA-02 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cyclic peptide' $MCoAA-02 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_MCoAA-02 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MCoAA-02 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; CPKILKKCRRDSDCPGACIC RYWKVCGYHLNQPFG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 PRO 3 3 LYS 4 4 ILE 5 5 LEU 6 6 LYS 7 7 LYS 8 8 CYS 9 9 ARG 10 10 ARG 11 11 ASP 12 12 SER 13 13 ASP 14 14 CYS 15 15 PRO 16 16 GLY 17 17 ALA 18 18 CYS 19 19 ILE 20 20 CYS 21 21 ARG 22 22 TYR 23 23 TRP 24 24 LYS 25 25 VAL 26 26 CYS 27 27 GLY 28 28 TYR 29 29 HIS 30 30 LEU 31 31 ASN 32 32 GLN 33 33 PRO 34 34 PHE 35 35 GLY 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 $MCoAA-02 . . . . . . 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 $MCoAA-02 '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 $MCoAA-02 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 298 . K 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 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 _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '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 'cyclic 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 CYS H H 7.822 0.002 1 2 1 1 CYS HA H 5.164 0.001 1 3 1 1 CYS HB2 H 2.799 0.001 1 4 1 1 CYS HB3 H 2.799 0.001 1 5 2 2 PRO HA H 4.338 0.004 1 6 2 2 PRO HB2 H 2.216 0.001 2 7 2 2 PRO HB3 H 1.778 0.001 2 8 2 2 PRO HG2 H 1.924 0.001 2 9 2 2 PRO HG3 H 1.842 0.001 2 10 2 2 PRO HD2 H 3.749 0.001 1 11 2 2 PRO HD3 H 3.750 0.001 1 12 3 3 LYS H H 8.146 0.002 1 13 3 3 LYS HA H 4.190 0.001 1 14 3 3 LYS HB2 H 1.773 0.001 2 15 3 3 LYS HB3 H 1.623 0.001 2 16 3 3 LYS HG2 H 1.311 0.001 1 17 3 3 LYS HG3 H 1.311 0.001 1 18 3 3 LYS HD2 H 1.393 0.001 1 19 3 3 LYS HD3 H 1.393 0.001 1 20 3 3 LYS HE2 H 2.866 0.001 1 21 3 3 LYS HE3 H 2.866 0.001 1 22 4 4 ILE H H 7.579 0.001 1 23 4 4 ILE HA H 4.181 0.001 1 24 4 4 ILE HB H 1.686 0.001 1 25 4 4 ILE HG12 H 1.274 0.001 1 26 4 4 ILE HG13 H 1.274 0.001 1 27 4 4 ILE HG2 H 0.977 0.001 1 28 4 4 ILE HD1 H 0.733 0.001 1 29 5 5 LEU H H 8.481 0.001 1 30 5 5 LEU HA H 4.303 0.001 1 31 5 5 LEU HB2 H 1.543 0.001 1 32 5 5 LEU HB3 H 1.543 0.001 1 33 5 5 LEU HG H 1.430 0.001 1 34 5 5 LEU HD1 H 0.801 0.001 2 35 5 5 LEU HD2 H 0.735 0.001 2 36 6 6 LYS H H 8.241 0.001 1 37 6 6 LYS HA H 4.325 0.001 1 38 6 6 LYS HB2 H 1.640 0.001 2 39 6 6 LYS HB3 H 1.513 0.001 2 40 6 6 LYS HG2 H 1.316 0.001 1 41 6 6 LYS HG3 H 1.316 0.001 1 42 6 6 LYS HD2 H 1.464 0.001 1 43 6 6 LYS HE2 H 2.720 0.001 1 44 6 6 LYS HE3 H 2.720 0.001 1 45 7 7 LYS H H 8.256 0.007 1 46 7 7 LYS HA H 4.039 0.001 1 47 7 7 LYS HB2 H 1.714 0.001 2 48 7 7 LYS HB3 H 1.628 0.001 2 49 7 7 LYS HG2 H 1.312 0.001 1 50 7 7 LYS HG3 H 1.312 0.001 1 51 7 7 LYS HD2 H 1.524 0.001 1 52 7 7 LYS HD3 H 1.524 0.001 1 53 7 7 LYS HE2 H 2.980 0.001 1 54 7 7 LYS HE3 H 2.980 0.001 1 55 8 8 CYS H H 7.903 0.001 1 56 8 8 CYS HA H 4.777 0.001 1 57 8 8 CYS HB2 H 3.114 0.001 2 58 8 8 CYS HB3 H 2.849 0.001 2 59 9 9 ARG H H 9.222 0.002 1 60 9 9 ARG HA H 4.329 0.001 1 61 9 9 ARG HB2 H 1.753 0.001 2 62 9 9 ARG HB3 H 1.656 0.001 2 63 9 9 ARG HG2 H 1.527 0.001 1 64 9 9 ARG HG3 H 1.527 0.001 1 65 9 9 ARG HD2 H 3.089 0.001 1 66 9 9 ARG HD3 H 3.089 0.001 1 67 10 10 ARG H H 7.911 0.001 1 68 10 10 ARG HA H 4.513 0.001 1 69 10 10 ARG HB2 H 1.839 0.001 2 70 10 10 ARG HB3 H 1.658 0.001 2 71 10 10 ARG HG2 H 1.414 0.001 2 72 10 10 ARG HG3 H 1.304 0.001 2 73 10 10 ARG HD2 H 2.977 0.001 1 74 10 10 ARG HD3 H 2.977 0.001 1 75 11 11 ASP H H 8.943 0.001 1 76 11 11 ASP HA H 3.988 0.001 1 77 11 11 ASP HB2 H 2.739 0.001 2 78 11 11 ASP HB3 H 2.587 0.001 2 79 12 12 SER H H 8.026 0.002 1 80 12 12 SER HA H 4.196 0.001 1 81 12 12 SER HB2 H 3.828 0.001 2 82 12 12 SER HB3 H 3.731 0.001 2 83 13 13 ASP H H 8.454 0.001 1 84 13 13 ASP HA H 4.502 0.001 1 85 13 13 ASP HB2 H 2.701 0.001 1 86 13 13 ASP HB3 H 2.701 0.001 1 87 14 14 CYS H H 8.028 0.001 1 88 14 14 CYS HA H 4.897 0.001 1 89 14 14 CYS HB2 H 2.724 0.001 2 90 14 14 CYS HB3 H 2.588 0.001 2 91 15 15 PRO HA H 4.503 0.005 1 92 15 15 PRO HB2 H 2.186 0.001 2 93 15 15 PRO HB3 H 1.842 0.001 2 94 15 15 PRO HG2 H 1.997 0.001 2 95 15 15 PRO HG3 H 1.933 0.001 2 96 15 15 PRO HD2 H 3.640 0.005 2 97 15 15 PRO HD3 H 3.345 0.001 2 98 16 16 GLY H H 8.369 0.001 1 99 16 16 GLY HA2 H 3.749 0.001 1 100 16 16 GLY HA3 H 3.749 0.001 1 101 17 17 ALA H H 8.201 0.001 1 102 17 17 ALA HA H 4.506 0.001 1 103 17 17 ALA HB H 1.355 0.001 1 104 18 18 CYS H H 8.202 0.001 1 105 18 18 CYS HA H 4.646 0.001 1 106 18 18 CYS HB2 H 3.182 0.001 2 107 18 18 CYS HB3 H 3.041 0.001 2 108 19 19 ILE H H 8.768 0.001 1 109 19 19 ILE HA H 4.264 0.001 1 110 19 19 ILE HG12 H 0.859 0.001 2 111 19 19 ILE HG13 H 0.625 0.001 2 112 19 19 ILE HD1 H 0.525 0.001 1 113 20 20 CYS H H 9.244 0.002 1 114 20 20 CYS HA H 4.751 0.001 1 115 20 20 CYS HB2 H 2.740 0.001 2 116 20 20 CYS HB3 H 2.328 0.001 2 117 21 21 ARG H H 8.417 0.001 1 118 21 21 ARG HA H 4.744 0.001 1 119 21 21 ARG HB2 H 1.840 0.001 2 120 21 21 ARG HB3 H 1.669 0.001 2 121 21 21 ARG HG2 H 1.463 0.001 1 122 21 21 ARG HG3 H 1.463 0.001 1 123 21 21 ARG HD2 H 2.927 0.001 1 124 21 21 ARG HD3 H 2.927 0.001 1 125 22 22 TYR H H 7.592 0.001 1 126 22 22 TYR HA H 4.526 0.001 1 127 22 22 TYR HB2 H 2.888 0.001 1 128 22 22 TYR HB3 H 2.888 0.001 1 129 23 23 TRP H H 8.412 0.001 1 130 23 23 TRP HA H 4.648 0.001 1 131 23 23 TRP HB2 H 3.830 0.001 2 132 23 23 TRP HB3 H 3.682 0.001 2 133 23 23 TRP HD1 H 7.054 0.013 1 134 23 23 TRP HE1 H 10.101 0.001 1 135 23 23 TRP HE3 H 7.407 0.001 1 136 23 23 TRP HZ2 H 7.289 0.001 1 137 23 23 TRP HZ3 H 7.239 0.001 1 138 23 23 TRP HH2 H 7.149 0.001 1 139 24 24 LYS H H 8.579 0.002 1 140 24 24 LYS HA H 4.189 0.001 1 141 24 24 LYS HB2 H 1.839 0.001 2 142 24 24 LYS HB3 H 1.674 0.001 2 143 24 24 LYS HG2 H 1.282 0.001 1 144 24 24 LYS HD2 H 1.347 0.001 1 145 24 24 LYS HD3 H 1.347 0.001 1 146 24 24 LYS HE2 H 3.112 0.001 1 147 24 24 LYS HE3 H 3.112 0.001 1 148 25 25 VAL H H 7.674 0.001 1 149 25 25 VAL HA H 4.098 0.001 1 150 25 25 VAL HB H 2.029 0.001 1 151 25 25 VAL HG1 H 0.793 0.001 1 152 25 25 VAL HG2 H 0.793 0.001 1 153 26 26 CYS H H 8.649 0.001 1 154 26 26 CYS HA H 5.176 0.001 1 155 26 26 CYS HB2 H 2.919 0.001 2 156 26 26 CYS HB3 H 2.645 0.001 2 157 27 27 GLY H H 9.596 0.002 1 158 27 27 GLY HA2 H 4.251 0.001 2 159 27 27 GLY HA3 H 3.731 0.001 2 160 28 28 TYR H H 7.723 0.002 1 161 28 28 TYR HA H 4.779 0.001 1 162 28 28 TYR HB2 H 3.028 0.001 2 163 28 28 TYR HB3 H 2.911 0.001 2 164 29 29 HIS H H 9.076 0.002 1 165 29 29 HIS HA H 4.380 0.001 1 166 29 29 HIS HB2 H 3.207 0.001 2 167 29 29 HIS HB3 H 3.097 0.001 2 168 30 30 LEU H H 8.435 0.002 1 169 30 30 LEU HA H 3.933 0.001 1 170 30 30 LEU HB2 H 1.546 0.001 1 171 30 30 LEU HB3 H 1.546 0.001 1 172 30 30 LEU HG H 1.355 0.001 1 173 30 30 LEU HD1 H 0.802 0.001 2 174 30 30 LEU HD2 H 0.542 0.001 2 175 31 31 ASN H H 8.606 0.001 1 176 31 31 ASN HA H 4.438 0.001 1 177 31 31 ASN HB2 H 2.869 0.001 1 178 31 31 ASN HB3 H 2.869 0.001 1 179 32 32 GLN H H 7.639 0.001 1 180 32 32 GLN HA H 4.590 0.001 1 181 32 32 GLN HB2 H 1.854 0.001 2 182 32 32 GLN HB3 H 1.738 0.001 2 183 32 32 GLN HG2 H 2.093 0.001 1 184 32 32 GLN HG3 H 2.093 0.001 1 185 33 33 PRO HA H 3.661 0.005 1 186 33 33 PRO HB2 H 1.932 0.003 2 187 33 33 PRO HB3 H 1.464 0.001 2 188 33 33 PRO HG2 H 1.853 0.001 2 189 33 33 PRO HG3 H 1.614 0.001 2 190 33 33 PRO HD2 H 3.353 0.001 1 191 33 33 PRO HD3 H 3.353 0.001 1 192 34 34 PHE H H 7.723 0.001 1 193 34 34 PHE HA H 4.426 0.001 1 194 34 34 PHE HB2 H 2.988 0.001 2 195 34 34 PHE HB3 H 2.877 0.001 2 196 35 35 GLY H H 8.357 0.001 1 197 35 35 GLY HA2 H 3.895 0.001 2 198 35 35 GLY HA3 H 3.693 0.001 2 stop_ save_