data_19712 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Designed Exendin-4 analogues ; _BMRB_accession_number 19712 _BMRB_flat_file_name bmr19712.str _Entry_type original _Submission_date 2013-12-30 _Accession_date 2013-12-30 _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 Rovo Petra . . 2 Farkas Viktor . . 3 Straner Pal . . 4 Jermendy Agnes . . 5 Hegyi Orsolya . . 6 Toth Gabor . . 7 Perczel Andras . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-26 update BMRB 'update entry citation' 2014-06-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Rational Design of -Helix-Stabilized Exendin-4 Analogues.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24828921 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rovo Petra . . 2 Farkas Viktor . . 3 Straner Pal . . 4 Szabo Maria . . 5 Jermendy Agnes . . 6 Hegyi Orsolya . . 7 Toth Gabor K. . 8 Perczel Andras . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 53 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3540 _Page_last 3552 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Designed Exendin-4 analogues' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label E19 $E19 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_E19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common E19 _Molecular_mass 4307.771 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; EGTFTSDLSKQMEEEAVRLY IQWLKEGGPSSGRPPPS ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLY 3 THR 4 PHE 5 THR 6 SER 7 ASP 8 LEU 9 SER 10 LYS 11 GLN 12 MET 13 GLU 14 GLU 15 GLU 16 ALA 17 VAL 18 ARG 19 LEU 20 TYR 21 ILE 22 GLN 23 TRP 24 LEU 25 LYS 26 GLU 27 GLY 28 GLY 29 PRO 30 SER 31 SER 32 GLY 33 ARG 34 PRO 35 PRO 36 PRO 37 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-07-28 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 2MJ9 "Designed Exendin-4 Analogues" 100.00 39 97.30 97.30 2.69e-16 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $E19 'Gila monster' 8554 Eukaryota Metazoa Heloderma suspectum 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 $E19 'recombinant technology' . Escherichia coli BL21(DE3) pUBK2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $E19 0.5-1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 300 . K viscosity 1.002 . cP 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 0.00 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_ _Software_label $CNS stop_ loop_ _Experiment_label NOESY TOCSY COSY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name E19 _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 GLU H H 8.768 0.02 . 2 1 1 GLU HA H 4.263 0.02 . 3 1 1 GLU HB2 H 1.988 0.02 . 4 1 1 GLU HB3 H 2.049 0.02 . 5 1 1 GLU HG2 H 2.281 0.02 . 6 1 1 GLU HG3 H 2.340 0.02 . 7 2 2 GLY H H 8.546 0.02 . 8 2 2 GLY HA2 H 3.962 0.02 . 9 2 2 GLY HA3 H 3.962 0.02 . 10 3 3 THR H H 7.955 0.02 . 11 3 3 THR HA H 4.288 0.02 . 12 3 3 THR HB H 4.101 0.02 . 13 3 3 THR HG2 H 1.081 0.02 . 14 4 4 PHE H H 8.373 0.02 . 15 4 4 PHE HA H 4.727 0.02 . 16 4 4 PHE HB2 H 3.031 0.02 . 17 4 4 PHE HB3 H 3.165 0.02 . 18 4 4 PHE HD1 H 7.237 0.02 . 19 4 4 PHE HD2 H 7.237 0.02 . 20 4 4 PHE HE1 H 7.315 0.02 . 21 4 4 PHE HE2 H 7.315 0.02 . 22 5 5 THR H H 8.058 0.02 . 23 5 5 THR HA H 4.324 0.02 . 24 5 5 THR HB H 4.208 0.02 . 25 5 5 THR HG2 H 1.170 0.02 . 26 6 6 SER H H 8.286 0.02 . 27 6 6 SER HA H 4.412 0.02 . 28 6 6 SER HB2 H 3.857 0.02 . 29 6 6 SER HB3 H 3.936 0.02 . 30 7 7 ASP H H 8.387 0.02 . 31 7 7 ASP HA H 4.599 0.02 . 32 7 7 ASP HB2 H 2.635 0.02 . 33 7 7 ASP HB3 H 2.740 0.02 . 34 8 8 LEU H H 8.244 0.02 . 35 8 8 LEU HA H 4.284 0.02 . 36 8 8 LEU HB2 H 1.649 0.02 . 37 8 8 LEU HB3 H 1.649 0.02 . 38 8 8 LEU HD1 H 0.909 0.02 . 39 8 8 LEU HD2 H 0.851 0.02 . 40 9 9 SER H H 8.252 0.02 . 41 9 9 SER HA H 4.291 0.02 . 42 9 9 SER HB2 H 3.942 0.02 . 43 9 9 SER HB3 H 4.004 0.02 . 44 10 10 LYS H H 8.093 0.02 . 45 10 10 LYS HA H 4.218 0.02 . 46 10 10 LYS HB2 H 1.840 0.02 . 47 10 10 LYS HB3 H 1.890 0.02 . 48 10 10 LYS HG2 H 1.417 0.02 . 49 10 10 LYS HG3 H 1.484 0.02 . 50 10 10 LYS HD2 H 1.685 0.02 . 51 10 10 LYS HD3 H 1.685 0.02 . 52 10 10 LYS HE2 H 2.986 0.02 . 53 10 10 LYS HE3 H 2.986 0.02 . 54 11 11 GLN H H 8.149 0.02 . 55 11 11 GLN HA H 4.201 0.02 . 56 11 11 GLN HB2 H 2.125 0.02 . 57 11 11 GLN HB3 H 2.125 0.02 . 58 11 11 GLN HG2 H 2.424 0.02 . 59 11 11 GLN HG3 H 2.424 0.02 . 60 11 11 GLN HE21 H 6.836 0.02 . 61 11 11 GLN HE22 H 7.964 0.02 . 62 12 12 MET H H 8.196 0.02 . 63 12 12 MET HA H 4.317 0.02 . 64 12 12 MET HB2 H 2.132 0.02 . 65 12 12 MET HB3 H 2.132 0.02 . 66 12 12 MET HG2 H 2.577 0.02 . 67 12 12 MET HG3 H 2.694 0.02 . 68 12 12 MET HE H 2.058 0.02 . 69 13 13 GLU H H 8.288 0.02 . 70 13 13 GLU HA H 4.128 0.02 . 71 13 13 GLU HB2 H 2.140 0.02 . 72 13 13 GLU HB3 H 2.140 0.02 . 73 13 13 GLU HG2 H 2.234 0.02 . 74 13 13 GLU HG3 H 2.347 0.02 . 75 14 14 GLU H H 8.322 0.02 . 76 14 14 GLU HA H 4.059 0.02 . 77 14 14 GLU HB2 H 2.169 0.02 . 78 14 14 GLU HB3 H 2.169 0.02 . 79 14 14 GLU HG2 H 2.311 0.02 . 80 14 14 GLU HG3 H 2.477 0.02 . 81 15 15 GLU H H 8.294 0.02 . 82 15 15 GLU HA H 4.205 0.02 . 83 15 15 GLU HB2 H 2.062 0.02 . 84 15 15 GLU HB3 H 2.139 0.02 . 85 15 15 GLU HG2 H 2.254 0.02 . 86 15 15 GLU HG3 H 2.349 0.02 . 87 16 16 ALA H H 8.030 0.02 . 88 16 16 ALA HA H 4.137 0.02 . 89 16 16 ALA HB H 1.568 0.02 . 90 17 17 VAL H H 7.982 0.02 . 91 17 17 VAL HA H 3.772 0.02 . 92 17 17 VAL HB H 2.257 0.02 . 93 17 17 VAL HG1 H 1.133 0.02 . 94 17 17 VAL HG2 H 1.073 0.02 . 95 18 18 ARG H H 7.961 0.02 . 96 18 18 ARG HA H 4.001 0.02 . 97 18 18 ARG HB2 H 2.021 0.02 . 98 18 18 ARG HB3 H 2.021 0.02 . 99 18 18 ARG HG2 H 1.597 0.02 . 100 18 18 ARG HG3 H 1.807 0.02 . 101 18 18 ARG HD2 H 3.228 0.02 . 102 18 18 ARG HD3 H 3.287 0.02 . 103 19 19 LEU H H 8.391 0.02 . 104 19 19 LEU HA H 4.132 0.02 . 105 19 19 LEU HB2 H 1.896 0.02 . 106 19 19 LEU HB3 H 1.976 0.02 . 107 19 19 LEU HG H 1.413 0.02 . 108 19 19 LEU HD1 H 0.947 0.02 . 109 19 19 LEU HD2 H 0.907 0.02 . 110 20 20 TYR H H 8.373 0.02 . 111 20 20 TYR HA H 4.108 0.02 . 112 20 20 TYR HB2 H 3.007 0.02 . 113 20 20 TYR HB3 H 3.138 0.02 . 114 20 20 TYR HD1 H 6.811 0.02 . 115 20 20 TYR HD2 H 6.811 0.02 . 116 20 20 TYR HE1 H 6.692 0.02 . 117 20 20 TYR HE2 H 6.692 0.02 . 118 21 21 ILE H H 8.691 0.02 . 119 21 21 ILE HA H 3.633 0.02 . 120 21 21 ILE HB H 2.040 0.02 . 121 21 21 ILE HG12 H 1.878 0.02 . 122 21 21 ILE HG13 H 1.330 0.02 . 123 21 21 ILE HG2 H 0.950 0.02 . 124 21 21 ILE HD1 H 0.912 0.02 . 125 22 22 GLN H H 7.885 0.02 . 126 22 22 GLN HA H 3.981 0.02 . 127 22 22 GLN HB2 H 2.158 0.02 . 128 22 22 GLN HB3 H 2.223 0.02 . 129 22 22 GLN HG2 H 2.422 0.02 . 130 22 22 GLN HG3 H 2.422 0.02 . 131 22 22 GLN HE21 H 6.787 0.02 . 132 22 22 GLN HE22 H 7.535 0.02 . 133 23 23 TRP H H 7.954 0.02 . 134 23 23 TRP HA H 4.188 0.02 . 135 23 23 TRP HB2 H 3.144 0.02 . 136 23 23 TRP HB3 H 3.604 0.02 . 137 23 23 TRP HD1 H 7.004 0.02 . 138 23 23 TRP HE1 H 9.639 0.02 . 139 23 23 TRP HE3 H 7.084 0.02 . 140 23 23 TRP HZ2 H 7.204 0.02 . 141 23 23 TRP HZ3 H 7.064 0.02 . 142 23 23 TRP HH2 H 7.157 0.02 . 143 24 24 LEU H H 8.488 0.02 . 144 24 24 LEU HA H 3.329 0.02 . 145 24 24 LEU HB2 H 1.300 0.02 . 146 24 24 LEU HB3 H 1.931 0.02 . 147 24 24 LEU HG H 1.564 0.02 . 148 24 24 LEU HD1 H 0.857 0.02 . 149 24 24 LEU HD2 H 0.774 0.02 . 150 25 25 LYS H H 8.387 0.02 . 151 25 25 LYS HA H 3.955 0.02 . 152 25 25 LYS HB2 H 1.952 0.02 . 153 25 25 LYS HB3 H 1.952 0.02 . 154 25 25 LYS HG2 H 1.424 0.02 . 155 25 25 LYS HG3 H 1.424 0.02 . 156 25 25 LYS HD2 H 1.638 0.02 . 157 25 25 LYS HD3 H 1.638 0.02 . 158 25 25 LYS HE2 H 2.920 0.02 . 159 25 25 LYS HE3 H 2.920 0.02 . 160 26 26 GLU H H 7.618 0.02 . 161 26 26 GLU HA H 4.174 0.02 . 162 26 26 GLU HB2 H 1.970 0.02 . 163 26 26 GLU HB3 H 1.970 0.02 . 164 26 26 GLU HG2 H 2.224 0.02 . 165 26 26 GLU HG3 H 2.533 0.02 . 166 27 27 GLY H H 7.525 0.02 . 167 27 27 GLY HA2 H 3.476 0.02 . 168 27 27 GLY HA3 H 4.124 0.02 . 169 28 28 GLY H H 8.225 0.02 . 170 28 28 GLY HA2 H 1.040 0.02 . 171 28 28 GLY HA3 H 3.013 0.02 . 172 29 29 PRO HA H 4.561 0.02 . 173 29 29 PRO HB2 H 2.035 0.02 . 174 29 29 PRO HB3 H 2.486 0.02 . 175 29 29 PRO HG2 H 2.103 0.02 . 176 29 29 PRO HG3 H 2.103 0.02 . 177 29 29 PRO HD2 H 3.272 0.02 . 178 29 29 PRO HD3 H 3.747 0.02 . 179 30 30 SER H H 7.737 0.02 . 180 30 30 SER HA H 4.442 0.02 . 181 30 30 SER HB2 H 3.912 0.02 . 182 30 30 SER HB3 H 3.912 0.02 . 183 31 31 SER H H 8.130 0.02 . 184 31 31 SER HA H 4.213 0.02 . 185 31 31 SER HB2 H 3.583 0.02 . 186 31 31 SER HB3 H 3.911 0.02 . 187 32 32 GLY H H 7.927 0.02 . 188 32 32 GLY HA2 H 3.824 0.02 . 189 32 32 GLY HA3 H 4.227 0.02 . 190 33 33 ARG H H 8.070 0.02 . 191 33 33 ARG HA H 4.954 0.02 . 192 33 33 ARG HB2 H 1.867 0.02 . 193 33 33 ARG HB3 H 1.867 0.02 . 194 33 33 ARG HG2 H 1.668 0.02 . 195 33 33 ARG HG3 H 1.762 0.02 . 196 33 33 ARG HD2 H 3.265 0.02 . 197 33 33 ARG HD3 H 3.265 0.02 . 198 34 34 PRO HA H 4.748 0.02 . 199 34 34 PRO HB2 H 1.824 0.02 . 200 34 34 PRO HB3 H 2.335 0.02 . 201 34 34 PRO HG2 H 2.007 0.02 . 202 34 34 PRO HG3 H 2.007 0.02 . 203 34 34 PRO HD2 H 3.665 0.02 . 204 34 34 PRO HD3 H 3.863 0.02 . 205 35 35 PRO HA H 2.664 0.02 . 206 35 35 PRO HB2 H 0.519 0.02 . 207 35 35 PRO HB3 H 1.362 0.02 . 208 35 35 PRO HG2 H 1.581 0.02 . 209 35 35 PRO HG3 H 1.730 0.02 . 210 35 35 PRO HD2 H 3.496 0.02 . 211 35 35 PRO HD3 H 3.496 0.02 . 212 36 36 PRO HA H 4.314 0.02 . 213 36 36 PRO HB2 H 2.032 0.02 . 214 36 36 PRO HB3 H 2.234 0.02 . 215 36 36 PRO HG2 H 1.820 0.02 . 216 36 36 PRO HG3 H 1.950 0.02 . 217 36 36 PRO HD2 H 2.961 0.02 . 218 36 36 PRO HD3 H 3.089 0.02 . 219 37 37 SER H H 7.707 0.02 . 220 37 37 SER HA H 4.213 0.02 . 221 37 37 SER HB2 H 3.827 0.02 . 222 37 37 SER HB3 H 3.827 0.02 . stop_ save_