data_17297 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of GLP-2 in DHPC micelles ; _BMRB_accession_number 17297 _BMRB_flat_file_name bmr17297.str _Entry_type new _Submission_date 2010-11-12 _Accession_date 2010-11-12 _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 Venneti Kalyana C. . 2 Hewage Chandralal M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-30 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17296 'GLP-2 in 2,2,2 trifluroethanol' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational and molecular interaction studies of glucagon-like peptide-2 with its N-terminal extracellular receptor domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21167157 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Venneti Kalyana C. . 2 Hewage Chandralal M. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 585 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 346 _Page_last 352 _Year 2011 _Details . loop_ _Keyword GLP-2 Hormone NMR GPCR Docking 'Small Bowel Syndrome' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GLP-2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GLP-2 $GLP-2 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_GLP-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GLP-2 _Molecular_mass 3769.167 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; HADGSFSDEMNTILDNLAAR DFINWLIQTKITD ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ALA 3 ASP 4 GLY 5 SER 6 PHE 7 SER 8 ASP 9 GLU 10 MET 11 ASN 12 THR 13 ILE 14 LEU 15 ASP 16 ASN 17 LEU 18 ALA 19 ALA 20 ARG 21 ASP 22 PHE 23 ILE 24 ASN 25 TRP 26 LEU 27 ILE 28 GLN 29 THR 30 LYS 31 ILE 32 THR 33 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 17296 GLP-2 100.00 33 100.00 100.00 7.56e-14 PDB 2L63 "Nmr Solution Structure Of Glp-2 In 2,2,2 Trifluroethanol" 100.00 33 100.00 100.00 7.56e-14 PDB 2L64 "Nmr Solution Structure Of Glp-2 In Dhpc Micelles" 100.00 33 100.00 100.00 7.56e-14 GB EAX11358 "glucagon, isoform CRA_c [Homo sapiens]" 100.00 263 100.00 100.00 3.00e-13 REF XP_002749449 "PREDICTED: glucagon [Callithrix jacchus]" 100.00 263 100.00 100.00 3.29e-13 REF XP_002812569 "PREDICTED: glucagon [Pongo abelii]" 100.00 263 100.00 100.00 2.41e-13 REF XP_003266221 "PREDICTED: glucagon isoform X1 [Nomascus leucogenys]" 100.00 263 96.97 96.97 7.30e-13 REF XP_003309324 "PREDICTED: glucagon [Pan troglodytes]" 100.00 263 100.00 100.00 3.46e-13 REF XP_003820986 "PREDICTED: glucagon [Pan paniscus]" 100.00 263 100.00 100.00 3.86e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GLP-2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $GLP-2 '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 DHPC 350 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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 temperature 273 . K pH 3.9 . pH 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 . . . 1.0 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_ _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 GLP-2 _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 HIS HA H 4.294 0.000 1 2 1 1 HIS HB2 H 3.389 0.000 2 3 1 1 HIS HB3 H 3.389 0.000 2 4 2 2 ALA H H 8.800 0.001 1 5 2 2 ALA HA H 4.392 0.000 1 6 2 2 ALA HB H 1.376 0.002 . 7 3 3 ASP H H 8.623 0.000 1 8 3 3 ASP HA H 4.719 0.000 1 9 3 3 ASP HB2 H 2.857 0.001 2 10 3 3 ASP HB3 H 2.819 0.001 2 11 4 4 GLY H H 8.359 0.000 1 12 4 4 GLY HA2 H 3.992 0.001 2 13 4 4 GLY HA3 H 3.992 0.001 2 14 5 5 SER H H 8.174 0.000 1 15 5 5 SER HA H 4.482 0.000 1 16 5 5 SER HB2 H 3.869 0.000 2 17 5 5 SER HB3 H 3.869 0.000 2 18 6 6 PHE H H 8.763 0.000 1 19 6 6 PHE HA H 4.460 0.000 1 20 6 6 PHE HB2 H 3.129 0.001 2 21 6 6 PHE HB3 H 3.129 0.001 2 22 6 6 PHE HD1 H 7.241 0.001 3 23 6 6 PHE HD2 H 7.241 0.001 3 24 6 6 PHE HE1 H 7.137 0.002 3 25 6 6 PHE HE2 H 7.137 0.002 3 26 7 7 SER H H 8.448 0.001 1 27 7 7 SER HA H 4.029 0.001 1 28 7 7 SER HB2 H 3.890 0.001 2 29 7 7 SER HB3 H 3.849 0.000 2 30 8 8 ASP H H 8.109 0.000 1 31 8 8 ASP HA H 4.226 0.001 1 32 8 8 ASP HB2 H 2.885 0.000 2 33 8 8 ASP HB3 H 2.885 0.000 2 34 9 9 GLU H H 8.171 0.001 1 35 9 9 GLU HA H 4.151 0.001 1 36 9 9 GLU HB2 H 2.164 0.000 2 37 9 9 GLU HB3 H 2.164 0.000 2 38 9 9 GLU HG2 H 2.433 0.000 2 39 9 9 GLU HG3 H 2.433 0.000 2 40 10 10 MET H H 8.280 0.001 1 41 10 10 MET HA H 4.321 0.001 1 42 10 10 MET HB2 H 1.968 0.002 2 43 10 10 MET HB3 H 1.896 0.001 2 44 10 10 MET HG2 H 2.324 0.004 2 45 10 10 MET HG3 H 2.324 0.004 2 46 10 10 MET HE H 2.245 0.000 . 47 11 11 ASN H H 8.201 0.001 1 48 11 11 ASN HA H 4.319 0.000 1 49 11 11 ASN HB2 H 2.855 0.000 2 50 11 11 ASN HB3 H 2.795 0.000 2 51 11 11 ASN HD21 H 7.457 0.001 2 52 11 11 ASN HD22 H 6.732 0.003 2 53 12 12 THR H H 7.929 0.001 1 54 12 12 THR HA H 3.945 0.001 1 55 12 12 THR HB H 3.733 0.000 1 56 12 12 THR HG2 H 1.225 0.001 . 57 13 13 ILE H H 8.315 0.000 1 58 13 13 ILE HA H 4.341 0.000 1 59 13 13 ILE HB H 1.822 0.000 1 60 13 13 ILE HG12 H 1.663 0.000 2 61 13 13 ILE HG13 H 1.544 0.000 2 62 13 13 ILE HG2 H 0.862 0.000 . 63 13 13 ILE HD1 H 0.820 0.000 . 64 14 14 LEU H H 8.483 0.001 1 65 14 14 LEU HA H 4.341 0.000 1 66 14 14 LEU HB2 H 1.432 0.000 2 67 14 14 LEU HB3 H 1.432 0.000 2 68 14 14 LEU HG H 1.318 0.000 1 69 14 14 LEU HD1 H 0.850 0.000 . 70 15 15 ASP H H 8.270 0.001 1 71 15 15 ASP HA H 4.401 0.000 1 72 15 15 ASP HB2 H 2.919 0.000 2 73 15 15 ASP HB3 H 2.830 0.001 2 74 16 16 ASN H H 7.979 0.001 1 75 16 16 ASN HA H 4.482 0.000 1 76 16 16 ASN HB2 H 2.947 0.000 2 77 16 16 ASN HB3 H 2.768 0.000 2 78 16 16 ASN HD21 H 7.541 0.001 2 79 16 16 ASN HD22 H 6.929 0.001 2 80 17 17 LEU H H 8.536 0.000 1 81 17 17 LEU HA H 4.059 0.001 1 82 17 17 LEU HB2 H 1.677 0.000 2 83 17 17 LEU HB3 H 1.647 0.000 2 84 17 17 LEU HG H 1.554 0.000 1 85 17 17 LEU HD1 H 0.870 0.000 . 86 18 18 ALA H H 8.536 0.000 1 87 18 18 ALA HA H 3.999 0.000 1 88 18 18 ALA HB H 1.435 0.000 . 89 19 19 ALA H H 8.244 0.000 1 90 19 19 ALA HA H 4.034 0.000 1 91 19 19 ALA HB H 1.552 0.000 . 92 20 20 ARG H H 8.165 0.002 1 93 20 20 ARG HA H 3.943 0.000 1 94 20 20 ARG HB2 H 1.979 0.004 2 95 20 20 ARG HB3 H 1.828 0.000 2 96 20 20 ARG HG2 H 1.658 0.000 2 97 20 20 ARG HG3 H 1.658 0.000 2 98 20 20 ARG HD2 H 3.210 0.000 2 99 20 20 ARG HD3 H 3.210 0.000 2 100 21 21 ASP H H 8.478 0.001 1 101 21 21 ASP HA H 4.507 0.000 1 102 21 21 ASP HB2 H 3.008 0.000 2 103 21 21 ASP HB3 H 2.803 0.001 2 104 22 22 PHE H H 8.479 0.000 1 105 22 22 PHE HA H 3.942 0.000 1 106 22 22 PHE HB2 H 3.297 0.000 2 107 22 22 PHE HB3 H 3.297 0.000 2 108 22 22 PHE HD1 H 7.287 0.000 3 109 22 22 PHE HD2 H 7.287 0.000 3 110 22 22 PHE HE1 H 6.812 0.001 3 111 22 22 PHE HE2 H 6.812 0.001 3 112 23 23 ILE H H 8.388 0.001 1 113 23 23 ILE HA H 3.566 0.007 1 114 23 23 ILE HB H 1.832 0.002 1 115 23 23 ILE HG12 H 1.478 0.001 2 116 23 23 ILE HG13 H 1.644 0.003 2 117 23 23 ILE HG2 H 0.697 0.001 . 118 23 23 ILE HD1 H 0.641 0.002 . 119 24 24 ASN H H 8.114 0.004 1 120 24 24 ASN HA H 4.402 0.000 1 121 24 24 ASN HB2 H 3.276 0.000 2 122 24 24 ASN HB3 H 3.276 0.000 2 123 24 24 ASN HD21 H 7.239 0.001 2 124 24 24 ASN HD22 H 7.160 0.001 2 125 25 25 TRP H H 8.644 0.001 1 126 25 25 TRP HA H 4.483 0.001 1 127 25 25 TRP HB2 H 3.252 0.000 2 128 25 25 TRP HB3 H 3.252 0.000 2 129 25 25 TRP HD1 H 7.205 0.000 1 130 25 25 TRP HE3 H 7.388 0.001 1 131 25 25 TRP HZ3 H 7.019 0.001 1 132 26 26 LEU H H 8.494 0.001 1 133 26 26 LEU HA H 3.559 0.002 1 134 26 26 LEU HB2 H 1.656 0.001 2 135 26 26 LEU HB3 H 1.656 0.001 2 136 26 26 LEU HG H 1.469 0.002 1 137 26 26 LEU HD1 H 0.917 0.003 . 138 27 27 ILE H H 8.088 0.001 1 139 27 27 ILE HA H 3.610 0.003 1 140 27 27 ILE HB H 1.972 0.000 1 141 27 27 ILE HG12 H 1.087 0.000 2 142 27 27 ILE HG13 H 1.061 0.000 2 143 27 27 ILE HG2 H 0.846 0.001 . 144 27 27 ILE HD1 H 0.806 0.000 . 145 28 28 GLN H H 7.956 0.002 1 146 28 28 GLN HA H 4.026 0.000 1 147 28 28 GLN HB2 H 2.064 0.000 2 148 28 28 GLN HB3 H 2.064 0.000 2 149 28 28 GLN HG2 H 2.428 0.000 2 150 28 28 GLN HG3 H 2.344 0.000 2 151 28 28 GLN HE21 H 7.316 0.001 2 152 28 28 GLN HE22 H 6.755 0.001 2 153 29 29 THR H H 7.752 0.004 1 154 29 29 THR HA H 3.950 0.001 1 155 29 29 THR HB H 3.700 0.000 1 156 29 29 THR HG2 H 1.153 0.000 . 157 30 30 LYS H H 7.740 0.001 1 158 30 30 LYS HA H 4.250 0.000 1 159 30 30 LYS HB2 H 1.791 0.000 2 160 30 30 LYS HB3 H 1.791 0.000 2 161 30 30 LYS HG2 H 1.296 0.000 2 162 30 30 LYS HG3 H 1.296 0.000 2 163 30 30 LYS HD2 H 1.587 0.000 2 164 30 30 LYS HD3 H 1.587 0.000 2 165 31 31 ILE H H 7.766 0.002 1 166 31 31 ILE HA H 4.131 0.000 1 167 31 31 ILE HB H 1.953 0.000 1 168 31 31 ILE HG12 H 1.460 0.000 . 169 31 31 ILE HG13 H 1.460 0.000 . 170 31 31 ILE HG2 H 0.847 0.000 . 171 31 31 ILE HD1 H 0.769 0.000 . 172 32 32 THR H H 7.826 0.000 1 173 32 32 THR HA H 4.296 0.000 1 174 32 32 THR HB H 4.224 0.001 1 175 32 32 THR HG2 H 1.150 0.001 . 176 33 33 ASP H H 8.020 0.001 1 177 33 33 ASP HA H 4.636 0.000 1 178 33 33 ASP HB2 H 2.857 0.000 2 179 33 33 ASP HB3 H 2.857 0.000 2 stop_ save_