data_5384 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Binding of the first ferric ion to glycine-extended gastrin is essential for biological activity ; _BMRB_accession_number 5384 _BMRB_flat_file_name bmr5384.str _Entry_type original _Submission_date 2002-06-05 _Accession_date 2002-06-05 _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 Pannequin Julie . . 2 Barnham Kevin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-30 update BMRB 'Updating non-standard residue' 2003-02-25 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Ferric Ions are Essential for the Biological Activity of the Hormone Glycine-extended Gastrin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22358980 _PubMed_ID 12270941 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pannequin Julie . . 2 Barnham Kevin J. . 3 Hollande F. . . 4 Shulkes A. . . 5 Norton R. S. . 6 Baldwin G. S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 277 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 48602 _Page_last 48609 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_Ggly _Saveframe_category molecular_system _Mol_system_name 'Glycine extended gastrin peptide' _Abbreviation_common Ggly _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ggly $Ggly stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ggly _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Glycine extended gastrin' _Abbreviation_common Ggly _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence XGPWLEEEEEAYGWMDFG loop_ _Residue_seq_code _Residue_label 1 PCA 2 GLY 3 PRO 4 TRP 5 LEU 6 GLU 7 GLU 8 GLU 9 GLU 10 GLU 11 ALA 12 TYR 13 GLY 14 TRP 15 MET 16 ASP 17 PHE 18 GLY 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 EMBL CAA23769 "pregastrin [Homo sapiens]" 94.44 101 100.00 100.00 9.74e-03 EMBL CAA25005 "unnamed protein product [Homo sapiens]" 94.44 101 100.00 100.00 9.74e-03 EMBL CAA25006 "G34 (big gastrin) [Homo sapiens]" 88.89 34 100.00 100.00 8.53e-02 EMBL CAA25007 "G17 (little gastrin) with full biological activity [Homo sapiens]" 88.89 17 100.00 100.00 2.00e-01 GB AAA52520 "gastrin [Homo sapiens]" 94.44 101 100.00 100.00 9.74e-03 GB AAB19304 "preprogastrin [human, gastrinoma, Peptide, 101 aa]" 94.44 101 100.00 100.00 9.74e-03 GB AAB59533 "preprogastrin [Homo sapiens]" 94.44 101 100.00 100.00 9.74e-03 GB AAH69724 "Gastrin, precursor [Homo sapiens]" 94.44 101 100.00 100.00 9.74e-03 GB AAH69762 "Gastrin [Homo sapiens]" 94.44 101 100.00 100.00 9.74e-03 PRF 1305269A gastrin 94.44 101 100.00 100.00 9.74e-03 PRF 741829A "gastrin big" 88.89 34 100.00 100.00 8.89e-02 REF NP_000796 "gastrin preproprotein [Homo sapiens]" 94.44 101 100.00 100.00 9.74e-03 REF XP_003813899 "PREDICTED: gastrin [Pan paniscus]" 94.44 101 100.00 100.00 9.36e-03 REF XP_004041735 "PREDICTED: gastrin [Gorilla gorilla gorilla]" 94.44 101 100.00 100.00 9.74e-03 REF XP_005862021 "PREDICTED: gastrin [Myotis brandtii]" 94.44 104 100.00 100.00 7.76e-03 REF XP_006094995 "PREDICTED: gastrin [Myotis lucifugus]" 94.44 104 100.00 100.00 7.25e-03 SP P01350 "RecName: Full=Gastrin; Contains: RecName: Full=Gastrin-71; AltName: Full=Gastrin component I; Contains: RecName: Full=Gastrin-5" 94.44 101 100.00 100.00 9.74e-03 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ggly 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 $Ggly '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 $Ggly . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.3 0.2 n/a temperature 278 1 K 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Ggly _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 PCA H H 8.29 . 1 2 . 1 PCA HA H 4.55 . 1 3 . 1 PCA HB2 H 2.30 . 2 4 . 1 PCA HB3 H 2.30 . 2 5 . 1 PCA HG2 H 2.73 . 2 6 . 1 PCA HG3 H 2.62 . 2 7 . 2 GLY H H 8.60 . 1 8 . 2 GLY HA2 H 4.28 . 2 9 . 2 GLY HA3 H 4.10 . 2 10 . 3 PRO HA H 4.58 . 1 11 . 3 PRO HB2 H 2.36 . 2 12 . 3 PRO HB3 H 2.00 . 2 13 . 3 PRO HG2 H 2.13 . 1 14 . 3 PRO HG3 H 2.13 . 1 15 . 3 PRO HD2 H 3.73 . 1 16 . 3 PRO HD3 H 3.73 . 1 17 . 4 TRP H H 8.38 . 1 18 . 4 TRP HA H 4.83 . 1 19 . 4 TRP HB2 H 3.49 . 2 20 . 4 TRP HB3 H 3.41 . 2 21 . 4 TRP HD1 H 7.43 . 1 22 . 4 TRP HE3 H 7.83 . 1 23 . 4 TRP HE1 H 10.52 . 1 24 . 4 TRP HZ3 H 7.32 . 1 25 . 4 TRP HZ2 H 7.65 . 1 26 . 4 TRP HH2 H 7.40 . 1 27 . 5 LEU H H 8.28 . 1 28 . 5 LEU HA H 4.45 . 1 29 . 5 LEU HB2 H 1.69 . 1 30 . 5 LEU HB3 H 1.69 . 1 31 . 5 LEU HD1 H 1.07 . 2 32 . 5 LEU HD2 H 1.03 . 2 33 . 6 GLU H H 8.45 . 1 34 . 6 GLU HA H 4.29 . 1 35 . 6 GLU HB2 H 2.21 . 2 36 . 6 GLU HB3 H 2.12 . 2 37 . 6 GLU HG2 H 2.50 . 1 38 . 6 GLU HG3 H 2.50 . 1 39 . 7 GLU H H 8.63 . 1 40 . 7 GLU HA H 4.36 . 1 41 . 7 GLU HB2 H 2.22 . 2 42 . 7 GLU HB3 H 2.15 . 2 43 . 7 GLU HG2 H 2.51 . 1 44 . 7 GLU HG3 H 2.51 . 1 45 . 8 GLU H H 8.52 . 1 46 . 8 GLU HA H 4.37 . 1 47 . 8 GLU HB2 H 2.18 . 2 48 . 8 GLU HB3 H 2.15 . 2 49 . 8 GLU HG2 H 2.53 . 1 50 . 8 GLU HG3 H 2.53 . 1 51 . 9 GLU H H 8.53 . 1 52 . 9 GLU HA H 4.32 . 1 53 . 9 GLU HB2 H 2.19 . 2 54 . 9 GLU HB3 H 2.11 . 2 55 . 9 GLU HG2 H 2.51 . 1 56 . 9 GLU HG3 H 2.51 . 1 57 . 10 GLU H H 8.50 . 1 58 . 10 GLU HA H 4.32 . 1 59 . 10 GLU HB2 H 2.20 . 2 60 . 10 GLU HB3 H 2.13 . 2 61 . 10 GLU HG2 H 2.50 . 1 62 . 10 GLU HG3 H 2.50 . 1 63 . 11 ALA H H 8.33 . 1 64 . 11 ALA HA H 4.36 . 1 65 . 11 ALA HB H 1.45 . 1 66 . 12 TYR H H 8.27 . 1 67 . 12 TYR HA H 4.63 . 1 68 . 12 TYR HB2 H 3.15 . 2 69 . 12 TYR HB3 H 3.03 . 2 70 . 12 TYR HD1 H 7.29 . 1 71 . 12 TYR HD2 H 7.29 . 1 72 . 12 TYR HE1 H 7.00 . 1 73 . 12 TYR HE2 H 7.00 . 1 74 . 13 GLY H H 8.50 . 1 75 . 13 GLY HA2 H 4.05 . 1 76 . 13 GLY HA3 H 4.05 . 1 77 . 14 TRP H H 8.10 . 1 78 . 14 TRP HA H 4.73 . 1 79 . 14 TRP HB2 H 3.46 . 1 80 . 14 TRP HB3 H 3.46 . 1 81 . 14 TRP HD1 H 7.41 . 1 82 . 14 TRP HE3 H 7.75 . 1 83 . 14 TRP HE1 H 10.48 . 1 84 . 14 TRP HZ3 H 7.30 . 1 85 . 14 TRP HZ2 H 7.63 . 1 86 . 14 TRP HH2 H 7.39 . 1 87 . 15 MET H H 8.13 . 1 88 . 15 MET HA H 4.39 . 1 89 . 15 MET HB2 H 1.91 . 1 90 . 15 MET HB3 H 1.91 . 1 91 . 15 MET HG2 H 2.29 . 1 92 . 15 MET HG3 H 2.29 . 1 93 . 15 MET HE H 2.18 . 1 94 . 16 ASP H H 8.23 . 1 95 . 16 ASP HA H 4.68 . 1 96 . 16 ASP HB2 H 2.83 . 2 97 . 16 ASP HB3 H 2.66 . 2 98 . 17 PHE H H 8.47 . 1 99 . 17 PHE HA H 4.78 . 1 100 . 17 PHE HB2 H 3.45 . 2 101 . 17 PHE HB3 H 3.14 . 2 102 . 17 PHE HD1 H 7.45 . 1 103 . 17 PHE HD2 H 7.45 . 1 104 . 17 PHE HE1 H 7.47 . 1 105 . 17 PHE HE2 H 7.47 . 1 106 . 17 PHE HZ H 7.52 . 1 107 . 18 GLY H H 8.32 . 1 108 . 18 GLY HA2 H 3.96 . 2 109 . 18 GLY HA3 H 3.90 . 2 stop_ save_