data_16495 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of PYD peptide from ErbB2 ; _BMRB_accession_number 16495 _BMRB_flat_file_name bmr16495.str _Entry_type original _Submission_date 2009-09-15 _Accession_date 2009-09-15 _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 Feracci Mikael . . 2 Pimentel Cyril . . 3 Guerlesquin Francoise . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'MEMO associated with an ErbB2 receptor phosphopeptide reveals a new phosphotyrosine motif' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21840311 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Feracci Mikael . . 2 Pimentel Cyril . . 3 Bornet Olivier . . 4 Roche Philippe . . 5 Salaun Daniele . . 6 Badache Ali . . 7 Guerlesquin Francoise . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 585 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2688 _Page_last 2692 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PYD peptide from ErbB2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PYD peptide from ErbB2' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PYD peptide from ErbB2' _Molecular_mass 1957.035 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence SPAFDNLYYWDQDPPE loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 ALA 4 PHE 5 ASP 6 ASN 7 LEU 8 TYR 9 TYR 10 TRP 11 ASP 12 GLN 13 ASP 14 PRO 15 PRO 16 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 DBJ BAG58195 "unnamed protein product [Homo sapiens]" 100.00 1240 100.00 100.00 4.44e-02 DBJ BAG62073 "unnamed protein product [Homo sapiens]" 100.00 979 100.00 100.00 1.22e-01 DBJ BAJ17684 "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog [synthetic construct]" 100.00 1352 100.00 100.00 4.09e-02 EMBL CAA27060 "unnamed protein product [Homo sapiens]" 100.00 1255 100.00 100.00 4.05e-02 GB AAA75493 "HER2 receptor [Homo sapiens]" 100.00 1255 100.00 100.00 3.75e-02 GB AAC37531 "c-erb B2/neu protein, partial [Homo sapiens]" 100.00 165 100.00 100.00 6.61e-02 GB AAI56756 "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [synthetic const" 100.00 1255 100.00 100.00 4.05e-02 GB AAI67147 "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" 100.00 1255 100.00 100.00 4.05e-02 GB AAO18082 "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" 100.00 1255 100.00 100.00 3.75e-02 PRF 1202345A "gene c-erbB2" 100.00 1255 100.00 100.00 4.05e-02 REF NP_001005862 "receptor tyrosine-protein kinase erbB-2 isoform b [Homo sapiens]" 100.00 1225 100.00 100.00 4.44e-02 REF NP_001276865 "receptor tyrosine-protein kinase erbB-2 isoform c [Homo sapiens]" 100.00 1240 100.00 100.00 4.61e-02 REF NP_004439 "receptor tyrosine-protein kinase erbB-2 isoform a precursor [Homo sapiens]" 100.00 1255 100.00 100.00 4.05e-02 REF XP_003315512 "PREDICTED: LOW QUALITY PROTEIN: receptor tyrosine-protein kinase erbB-2 [Pan troglodytes]" 100.00 1255 100.00 100.00 3.68e-02 REF XP_003831500 "PREDICTED: receptor tyrosine-protein kinase erbB-2 isoform X1 [Pan paniscus]" 100.00 1255 100.00 100.00 4.05e-02 SP P04626 "RecName: Full=Receptor tyrosine-protein kinase erbB-2; AltName: Full=Metastatic lymph node gene 19 protein; Short=MLN 19; AltNa" 100.00 1255 100.00 100.00 4.05e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 '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 $entity 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_NOESY_3 _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 290 . K pH 3 . pH pressure 1 . atm 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 water H 1 protons ppm 4.7 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 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 'PYD peptide from ErbB2' _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 SER HA H 4.232 0.000 . 2 1 1 SER HB2 H 3.821 0.000 . 3 1 1 SER HB3 H 3.821 0.000 . 4 1 1 SER HG H 3.735 0.000 . 5 2 2 PRO HA H 4.203 0.000 . 6 2 2 PRO HB2 H 2.036 0.000 . 7 2 2 PRO HB3 H 1.552 0.000 . 8 2 2 PRO HD2 H 3.520 0.000 . 9 2 2 PRO HD3 H 3.407 0.000 . 10 2 2 PRO HG2 H 1.787 0.000 . 11 2 2 PRO HG3 H 1.717 0.000 . 12 3 3 ALA H H 8.222 0.000 . 13 3 3 ALA HA H 4.005 0.000 . 14 3 3 ALA HB H 1.087 0.000 . 15 4 4 PHE H H 7.921 0.000 . 16 4 4 PHE HA H 4.366 0.000 . 17 4 4 PHE HB2 H 2.938 0.000 . 18 4 4 PHE HB3 H 2.788 0.000 . 19 4 4 PHE HD1 H 7.017 0.000 . 20 4 4 PHE HD2 H 7.017 0.000 . 21 4 4 PHE HE1 H 7.119 0.000 . 22 4 4 PHE HE2 H 7.119 0.000 . 23 5 5 ASP H H 8.064 0.000 . 24 5 5 ASP HA H 4.338 0.000 . 25 5 5 ASP HB2 H 2.428 0.000 . 26 5 5 ASP HB3 H 2.428 0.000 . 27 6 6 ASN H H 8.027 0.000 . 28 6 6 ASN HA H 4.381 0.000 . 29 6 6 ASN HB2 H 2.565 0.000 . 30 6 6 ASN HB3 H 2.516 0.000 . 31 6 6 ASN HD21 H 7.394 0.000 . 32 6 6 ASN HD22 H 7.394 0.000 . 33 7 7 LEU H H 7.928 0.000 . 34 7 7 LEU HA H 3.984 0.000 . 35 7 7 LEU HB2 H 1.271 0.000 . 36 7 7 LEU HB3 H 1.134 0.000 . 37 7 7 LEU HD1 H 0.664 0.000 . 38 7 7 LEU HD2 H 0.580 0.000 . 39 8 8 TYR H H 7.833 0.000 . 40 8 8 TYR HA H 4.218 0.000 . 41 8 8 TYR HB2 H 2.537 0.000 . 42 8 8 TYR HB3 H 2.537 0.000 . 43 8 8 TYR HD1 H 6.562 0.000 . 44 8 8 TYR HD2 H 6.562 0.000 . 45 8 8 TYR HE1 H 6.762 0.000 . 46 8 8 TYR HE2 H 6.762 0.000 . 47 9 9 TYR H H 7.698 0.000 . 48 9 9 TYR HA H 4.220 0.000 . 49 9 9 TYR HB2 H 2.674 0.000 . 50 9 9 TYR HB3 H 2.674 0.000 . 51 9 9 TYR HD1 H 6.823 0.000 . 52 9 9 TYR HD2 H 6.823 0.000 . 53 9 9 TYR HE1 H 6.869 0.000 . 54 9 9 TYR HE2 H 6.869 0.000 . 55 10 10 TRP H H 7.598 0.000 . 56 10 10 TRP HA H 4.403 0.000 . 57 10 10 TRP HB2 H 3.091 0.000 . 58 10 10 TRP HB3 H 2.998 0.000 . 59 10 10 TRP HD1 H 7.368 0.000 . 60 10 10 TRP HZ3 H 6.988 0.000 . 61 11 11 ASP H H 7.888 0.000 . 62 11 11 ASP HA H 4.314 0.000 . 63 11 11 ASP HB2 H 2.287 0.000 . 64 11 11 ASP HB3 H 2.287 0.000 . 65 12 12 GLN H H 7.727 0.000 . 66 12 12 GLN HA H 4.050 0.000 . 67 12 12 GLN HB2 H 1.871 0.000 . 68 12 12 GLN HB3 H 1.655 0.000 . 69 12 12 GLN HG2 H 2.033 0.000 . 70 12 12 GLN HG3 H 2.033 0.000 . 71 13 13 ASP H H 8.253 0.000 . 72 13 13 ASP HA H 4.650 0.000 . 73 13 13 ASP HB2 H 2.491 0.000 . 74 13 13 ASP HB3 H 2.287 0.000 . 75 14 14 PRO HA H 4.421 0.000 . 76 14 14 PRO HB2 H 2.098 0.000 . 77 14 14 PRO HB3 H 1.702 0.000 . 78 14 14 PRO HD2 H 3.573 0.000 . 79 14 14 PRO HD3 H 3.432 0.000 . 80 14 14 PRO HG2 H 1.836 0.000 . 81 14 14 PRO HG3 H 1.791 0.000 . 82 15 15 PRO HA H 4.422 0.000 . 83 15 15 PRO HB2 H 2.081 0.000 . 84 15 15 PRO HB3 H 2.081 0.000 . 85 15 15 PRO HD2 H 3.578 0.000 . 86 15 15 PRO HD3 H 3.439 0.000 . 87 15 15 PRO HG2 H 1.708 0.000 . 88 15 15 PRO HG3 H 1.708 0.000 . 89 16 16 GLU H H 7.832 0.000 . 90 16 16 GLU HA H 3.889 0.000 . 91 16 16 GLU HB2 H 1.835 0.000 . 92 16 16 GLU HB3 H 1.686 0.000 . 93 16 16 GLU HG2 H 2.038 0.000 . 94 16 16 GLU HG3 H 2.038 0.000 . stop_ save_