data_34414 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; a9 PEPTIDE ; _BMRB_accession_number 34414 _BMRB_flat_file_name bmr34414.str _Entry_type original _Submission_date 2019-06-17 _Accession_date 2019-06-17 _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 'De Luca' S. . . 2 Verdoliva V. . . 3 Saviano M. . . 4 Fattorusso R. . . 5 Diana D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-16 update BMRB 'update entry citation' 2019-10-24 original author 'original release' stop_ _Original_release_date 2019-10-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; SPR and NMR characterization of the molecular interaction between A9 peptide and a model system of HER2 receptor: A fragment approach for selecting peptide structures specific for their target ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31749266 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Luca' S. . . 2 Verdoliva V. . . 3 Saviano M. . . 4 Fattorusso R. . . 5 Diana D. . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 26 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e3231 _Page_last e3231 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GLN-ASP-VAL-ASN-THR-ALA-VAL-ALA-TRP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1003.065 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; QDVNTAVAW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 27 GLN 2 28 ASP 3 29 VAL 4 30 ASN 5 31 THR 6 32 ALA 7 33 VAL 8 34 ALA 9 35 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM 1H A9, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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 'ionic strength' 1 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 27 1 GLN H H 8.443 0.06 1 2 27 1 GLN HA H 4.372 0.08 1 3 27 1 GLN HB2 H 1.957 0.08 . 4 27 1 GLN HB3 H 1.854 0.08 . 5 27 1 GLN HG2 H 2.230 0.09 . 6 27 1 GLN HG3 H 2.230 0.09 . 7 27 1 GLN HE21 H 7.340 0.07 . 8 27 1 GLN HE22 H 7.020 0.07 . 9 28 2 ASP H H 8.283 0.08 1 10 28 2 ASP HB2 H 2.852 0.09 . 11 28 2 ASP HB3 H 2.767 0.07 . 12 29 3 VAL H H 7.828 0.06 1 13 29 3 VAL HA H 3.880 0.07 1 14 29 3 VAL HB H 1.874 0.08 1 15 29 3 VAL HG1 H 0.907 0.08 . 16 29 3 VAL HG2 H 0.907 0.08 . 17 30 4 ASN H H 8.524 0.08 1 18 30 4 ASN HA H 4.581 0.01 1 19 30 4 ASN HB2 H 2.920 0.07 . 20 30 4 ASN HB3 H 2.852 0.06 . 21 31 5 THR H H 7.640 0.07 1 22 31 5 THR HA H 4.346 0.08 1 23 31 5 THR HB H 4.170 0.11 1 24 31 5 THR HG2 H 1.13 0.06 1 25 32 6 ALA H H 8.170 0.08 1 26 32 6 ALA HA H 4.208 0.07 1 27 32 6 ALA HB H 1.275 0.07 1 28 33 7 VAL H H 8.044 0.07 1 29 33 7 VAL HA H 3.999 0.07 1 30 33 7 VAL HB H 2.111 0.09 1 31 33 7 VAL HG1 H 0.854 0.06 . 32 33 7 VAL HG2 H 0.854 0.06 . 33 34 8 ALA H H 8.160 0.08 1 34 34 8 ALA HA H 4.401 0.05 1 35 34 8 ALA HB H 1.05 0.07 1 36 35 9 TRP H H 7.821 0.07 1 37 35 9 TRP HA H 4.604 0.00 1 38 35 9 TRP HB2 H 3.221 0.06 . 39 35 9 TRP HB3 H 3.221 0.06 . 40 35 9 TRP HD1 H 7.244 0.08 1 41 35 9 TRP HE1 H 10.120 0.09 1 42 35 9 TRP HE3 H 6.852 0.07 1 43 35 9 TRP HZ2 H 7.501 0.06 1 44 35 9 TRP HH2 H 7.159 0.07 1 stop_ save_