data_6245 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of GIP(1-30)amide in TFE/Water ; _BMRB_accession_number 6245 _BMRB_flat_file_name bmr6245.str _Entry_type original _Submission_date 2004-06-23 _Accession_date 2004-06-23 _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 Alana I. . . 2 Hewage C. . . 3 Malthouse J. P.G. . 4 Parker J. . . 5 Gault V. A. . 6 O'Harte F. P.M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 79 "coupling constants" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the glucose-dependent insulinotropic polypeptide fragment, GIP(1-30)amide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15522230 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alana I. . . 2 Hewage C. M. . 3 Malthouse J. P.G. . 4 Parker J. C. . 5 Gault V. A. . 6 O'Harte F. P.M. . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 325 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 281 _Page_last 286 _Year 2004 _Details . loop_ _Keyword GIP NMR 'molecular modelling' helix diabetes obesity stop_ save_ ################################## # Molecular system description # ################################## save_system_GIP _Saveframe_category molecular_system _Mol_system_name 'Gastric inhibitory polypeptide' _Abbreviation_common 'Gastric inhibitory polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Gastric inhibitory polypeptide' $GIP stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GIP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Gastric inhibitory polypeptide' _Abbreviation_common GIP _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; YAEGTFISDYSIAMDKIHQQ DFVNWLLAQKX ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 ALA 3 GLU 4 GLY 5 THR 6 PHE 7 ILE 8 SER 9 ASP 10 TYR 11 SER 12 ILE 13 ALA 14 MET 15 ASP 16 LYS 17 ILE 18 HIS 19 GLN 20 GLN 21 ASP 22 PHE 23 VAL 24 ASN 25 TRP 26 LEU 27 LEU 28 ALA 29 GLN 30 LYS 31 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 17330 GIP 96.67 42 100.00 100.00 1.30e-11 BMRB 17331 entity 96.67 42 100.00 100.00 1.30e-11 BMRB 6681 GIP 96.67 42 100.00 100.00 1.30e-11 PDB 1T5Q "Solution Structure Of Gip(1-30)amide In TfeWATER" 96.67 30 100.00 100.00 1.02e-11 PDB 2B4N "Solution Structure Of Glucose-Dependent Insulinotropic Polypeptide" 96.67 42 100.00 100.00 1.30e-11 PDB 2L70 "Nmr Solution Structure Of Gip In Micellular Media" 96.67 42 100.00 100.00 1.30e-11 PDB 2L71 "Nmr Solution Structure Of Gip In Bicellular Media" 96.67 42 100.00 100.00 1.30e-11 PDB 2OBU "Solution Structure Of Gip In TfeWATER" 96.67 42 100.00 100.00 1.30e-11 PDB 2QKH "Crystal Structure Of The Extracellular Domain Of Human Gip Receptor In Complex With The Hormone Gip" 96.67 42 100.00 100.00 1.30e-11 GB AAA53192 "gastric inhibitory polypeptide precursor [Homo sapiens]" 96.67 153 100.00 100.00 1.32e-12 GB AAA88043 "gastric inhibitory polypeptide [Homo sapiens]" 96.67 153 100.00 100.00 1.32e-12 GB AAH69100 "Gastric inhibitory polypeptide [Homo sapiens]" 96.67 153 100.00 100.00 1.32e-12 GB AAH69663 "Gastric inhibitory polypeptide [Homo sapiens]" 96.67 153 100.00 100.00 1.32e-12 GB AAH69686 "Gastric inhibitory polypeptide [Homo sapiens]" 96.67 153 100.00 100.00 1.32e-12 REF NP_004114 "gastric inhibitory polypeptide preproprotein [Homo sapiens]" 96.67 153 100.00 100.00 1.32e-12 REF XP_001091383 "PREDICTED: gastric inhibitory polypeptide [Macaca mulatta]" 96.67 153 100.00 100.00 1.32e-12 REF XP_001172671 "PREDICTED: gastric inhibitory polypeptide [Pan troglodytes]" 96.67 153 100.00 100.00 1.32e-12 REF XP_002806900 "PREDICTED: LOW QUALITY PROTEIN: gastric inhibitory polypeptide [Callithrix jacchus]" 96.67 151 100.00 100.00 1.28e-12 REF XP_003278797 "PREDICTED: gastric inhibitory polypeptide [Nomascus leucogenys]" 96.67 153 100.00 100.00 1.32e-12 SP P09681 "RecName: Full=Gastric inhibitory polypeptide; Short=GIP; AltName: Full=Glucose-dependent insulinotropic polypeptide; AltName: F" 96.67 153 100.00 100.00 1.32e-12 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:18:50 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GIP 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 $GIP '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 $GIP 2 mM . H2O 50 % . d3-TFE 50 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection processing stop_ _Details Bruker save_ save_SYBYL _Saveframe_category software _Name SYBYL _Version 6.81 loop_ _Task 'data analysis' refinement stop_ _Details Tripos save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.6 loop_ _Task 'structure solution' stop_ _Details Guentert save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_1D_variable_temperature_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D variable temperature' _Sample_label $sample_1 save_ save_1D_D2O_exchange_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1D D2O exchange' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1D variable temperature' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1D D2O exchange' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 . n/a temperature 298 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Gastric inhibitory polypeptide' _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 TYR HB2 H 3.15 . . 2 . 1 TYR HB3 H 3.29 . . 3 . 1 TYR HD1 H 7.24 . . 4 . 1 TYR HE1 H 6.96 . . 5 . 3 GLU HB2 H 2.14 . . 6 . 3 GLU HB3 H 2.20 . . 7 . 4 GLY HA2 H 4.01 . . 8 . 4 GLY HA3 H 4.07 . . 9 . 7 ILE HG2 H 1.00 . . 10 . 7 ILE HG13 H 1.30 . . 11 . 7 ILE HG12 H 1.68 . . 12 . 8 SER HB2 H 4.01 . . 13 . 8 SER HB3 H 4.10 . . 14 . 9 ASP HB2 H 2.87 . . 15 . 9 ASP HB3 H 3.02 . . 16 . 10 TYR HB2 H 3.00 . . 17 . 10 TYR HB3 H 3.02 . . 18 . 10 TYR HD1 H 7.08 . . 19 . 10 TYR HE1 H 6.87 . . 20 . 11 SER HB2 H 4.03 . . 21 . 11 SER HB3 H 4.17 . . 22 . 12 ILE HG2 H 1.01 . . 23 . 12 ILE HG13 H 1.25 . . 24 . 12 ILE HG12 H 1.84 . . 25 . 14 MET HB2 H 2.16 . . 26 . 14 MET HB3 H 2.20 . . 27 . 15 ASP HB2 H 2.98 . . 28 . 15 ASP HB3 H 3.26 . . 29 . 16 LYS HB2 H 2.03 . . 30 . 16 LYS HB3 H 2.15 . . 31 . 17 ILE HG2 H 0.96 . . 32 . 17 ILE HG13 H 1.20 . . 33 . 17 ILE HG12 H 1.83 . . 34 . 18 HIS HB2 H 3.46 . . 35 . 18 HIS HB3 H 3.49 . . 36 . 18 HIS HD2 H 6.56 . . 37 . 18 HIS HE1 H 7.36 . . 38 . 19 GLN HB2 H 2.37 . . 39 . 19 GLN HB3 H 2.45 . . 40 . 19 GLN HE21 H 6.63 . . 41 . 19 GLN HE22 H 7.05 . . 42 . 20 GLN HB2 H 2.30 . . 43 . 20 GLN HB3 H 2.35 . . 44 . 20 GLN HG2 H 2.51 . . 45 . 20 GLN HG3 H 2.56 . . 46 . 20 GLN HE21 H 6.56 . . 47 . 20 GLN HE22 H 7.38 . . 48 . 21 ASP HB2 H 2.97 . . 49 . 21 ASP HB3 H 3.22 . . 50 . 22 PHE HB2 H 3.26 . . 51 . 22 PHE HB3 H 3.39 . . 52 . 23 VAL HG1 H 1.07 . . 53 . 23 VAL HG2 H 1.27 . . 54 . 24 ASN HB2 H 2.87 . . 55 . 24 ASN HB3 H 3.12 . . 56 . 24 ASN HD21 H 6.69 . . 57 . 24 ASN HD22 H 7.59 . . 58 . 25 TRP HB2 H 3.34 . . 59 . 25 TRP HB3 H 3.71 . . 60 . 25 TRP HD1 H 7.20 . . 61 . 25 TRP HZ2 H 7.39 . . 62 . 25 TRP HH2 H 7.09 . . 63 . 25 TRP HZ3 H 7.24 . . 64 . 25 TRP HE3 H 7.45 . . 65 . 25 TRP HE1 H 9.78 . . 66 . 26 LEU HD1 H 0.85 . . 67 . 26 LEU HD2 H 0.89 . . 68 . 27 LEU HB2 H 1.94 . . 69 . 27 LEU HB3 H 1.98 . . 70 . 27 LEU HD1 H 0.90 . . 71 . 27 LEU HD2 H 0.94 . . 72 . 29 GLN HB2 H 1.75 . . 73 . 29 GLN HB3 H 1.88 . . 74 . 29 GLN HG2 H 2.07 . . 75 . 29 GLN HG3 H 2.14 . . 76 . 29 GLN HE21 H 6.40 . . 77 . 29 GLN HE22 H 7.63 . . 78 . 30 LYS HB2 H 1.86 . . 79 . 30 LYS HB3 H 1.97 . . stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 900 _Mol_system_component_name 'Gastric inhibitory polypeptide' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 GLU H 3 GLU HA 5.26 . . . 2 3JHNHA 5 THR H 5 THR HA 5.92 . . . 3 3JHNHA 6 PHE H 6 PHE HA 5.26 . . . 4 3JHNHA 8 SER H 8 SER HA 5.26 . . . 5 3JHNHA 9 ASP H 9 ASP HA 5.26 . . . 6 3JHNHA 10 TYR H 10 TYR HA 5.26 . . . 7 3JHNHA 13 ALA H 13 ALA HA 5.26 . . . 8 3JHNHA 14 MET H 14 MET HA 5.92 . . . 9 3JHNHA 15 ASP H 15 ASP HA 5.26 . . . 10 3JHNHA 16 LYS H 16 LYS HA 5.26 . . . 11 3JHNHA 17 ILE H 17 ILE HA 5.92 . . . 12 3JHNHA 18 HIS H 18 HIS HA 5.92 . . . 13 3JHNHA 20 GLN H 20 GLN HA 5.26 . . . 14 3JHNHA 22 PHE H 22 PHE HA 5.26 . . . 15 3JHNHA 25 TRP H 25 TRP HA 5.26 . . . 16 3JHNHA 28 ALA H 28 ALA HA 5.92 . . . stop_ save_