data_2276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Conformational Studies on Bombesin Antagonists: CD and NMR Characterization of [Thr6, Leu13psi(CH2NH) Met14] Bombesin (6-14) ; _BMRB_accession_number 2276 _BMRB_flat_file_name bmr2276.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 'Di Bello' C. . . 2 Scatturin A. . . 3 Vertuani Gianni . . 4 D'Auria Gabriella . . 5 Gargiulo Mario . . 6 Paolillo Livio . . 7 Trivellone E. . . 8 Gozzini L. . . 9 'De Castiglione' Roberto . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-31 update BMRB 'Updating non-standard residues' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ _Original_release_date 1996-04-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Di Bello, C., Scatturin, A., Vertuani, Gianni, D'Auria, Gabriella, Gargiulo, Mario, Paolillo, Livio, Trivellone, E., Gozzini, L., De Castiglione, Roberto, "Conformational Studies on Bombesin Antagonists: CD and NMR Characterization of [Thr6, Leu13psi(CH2NH) Met14] Bombesin (6-14)," Biopolymers 31, 1397-1408 (1991). ; _Citation_title ; Conformational Studies on Bombesin Antagonists: CD and NMR Characterization of [Thr6, Leu13psi(CH2NH) Met14] Bombesin (6-14) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Di Bello' C. . . 2 Scatturin A. . . 3 Vertuani Gianni . . 4 D'Auria Gabriella . . 5 Gargiulo Mario . . 6 Paolillo Livio . . 7 Trivellone E. . . 8 Gozzini L. . . 9 'De Castiglione' Roberto . . stop_ _Journal_abbreviation Biopolymers _Journal_volume 31 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1397 _Page_last 1408 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_bombesin _Saveframe_category molecular_system _Mol_system_name bombesin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label bombesin $bombesin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bombesin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bombesin _Name_variant D-Phe12,Leu14 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; XQRLGNQWAVGXLX ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 GLN 3 ARG 4 LEU 5 GLY 6 ASN 7 GLN 8 TRP 9 ALA 10 VAL 11 GLY 12 DPN 13 LEU 14 NLW stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2001-05-09 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_ save_chem_comp_DPN _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PHENYLALANINE _BMRB_code DPN _PDB_code DPN _Standard_residue_derivative . _Molecular_mass 165.189 _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 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ 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 H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ save_chem_comp_NLW _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-leucinamide _BMRB_code NLW _PDB_code NLW _Standard_residue_derivative . _Molecular_mass 130.188 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD2 CD2 C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? NH2 NH2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 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 CD1 CG ? ? SING CG CD2 ? ? SING CG CB ? ? SING CB CA ? ? SING N CA ? ? SING CA C ? ? SING C NH2 ? ? DOUB C O ? ? SING CD2 H1 ? ? SING CD2 H2 ? ? SING CD2 H3 ? ? SING CG H4 ? ? SING CD1 H5 ? ? SING CD1 H6 ? ? SING CD1 H7 ? ? SING CB H8 ? ? SING CB H9 ? ? SING CA H10 ? ? SING N H11 ? ? SING N H12 ? ? SING NH2 H14 ? ? SING NH2 H15 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $bombesin frog 8345 Eukaryota Metazoa Bombina bombina generic 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 $bombesin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling . . 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_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . n/a temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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 TMS H . . ppm 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name bombesin _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 8.19 . 1 2 . 1 PCA HA H 4.06 . 1 3 . 2 GLN H H 7.71 . 1 4 . 2 GLN HA H 4.07 . 1 5 . 3 ARG H H 8.05 . 1 6 . 3 ARG HA H 4.28 . 1 7 . 4 LEU H H 7.96 . 1 8 . 4 LEU HA H 4.32 . 1 9 . 5 GLY H H 8.05 . 1 10 . 5 GLY HA2 H 3.64 . 1 11 . 5 GLY HA3 H 3.64 . 1 12 . 6 ASN H H 8.12 . 1 13 . 6 ASN HA H 4.55 . 1 14 . 7 GLN H H 8.19 . 1 15 . 7 GLN HA H 4.22 . 1 16 . 8 TRP H H 8.09 . 1 17 . 8 TRP HA H 4.47 . 1 18 . 9 ALA H H 7.98 . 1 19 . 9 ALA HA H 4.35 . 1 20 . 10 VAL H H 7.69 . 1 21 . 10 VAL HA H 4.12 . 1 22 . 11 GLY H H 8.21 . 1 23 . 11 GLY HA2 H 3.67 . 1 24 . 11 GLY HA3 H 3.67 . 1 25 . 12 DPN H H 8.21 . 1 26 . 12 DPN HA H 4.52 . 1 27 . 13 LEU H H 8.32 . 1 28 . 13 LEU HA H 4.09 . 1 29 . 14 NLW H H 7.71 . 1 30 . 14 NLW HA H 4.15 . 1 stop_ save_