data_30311 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of phage displayed derived peptide inhibitor of frizzled 7 receptor ; _BMRB_accession_number 30311 _BMRB_flat_file_name bmr30311.str _Entry_type original _Submission_date 2017-06-22 _Accession_date 2017-06-22 _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 Fu Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 162 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-02 update BMRB 'update entry citation' 2018-04-11 original author 'original release' stop_ _Original_release_date 2017-07-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A selective peptide inhibitor of Frizzled 7 receptors disrupts intestinal stem cells ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29632413 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nile Aaron H. . 2 'de Sousa E Melo' Felipe . . 3 Mukund Susmith . . 4 Piskol Robert . . 5 Hansen Simon . . 6 Zhou Lijuan . . 7 Zhang Yingnan . . 8 Fu Yue . . 9 Gogol Emily B. . 10 Komuves Laszlo G. . 11 Modrusan Zora . . 12 Angers Stephane . . 13 Franke Yvonne . . 14 Koth Christopher . . 15 Fairbrother Wayne J. . 16 Wang Weiru . . 17 'de Sauvage' Frederic J. . 18 Hannoush Rami N. . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_name_full 'Nature chemical biology' _Journal_volume 14 _Journal_issue 6 _Journal_ISSN 1552-4469 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 582 _Page_last 590 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Frizzled 7 binding peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain A' $entity_1 'entity_1, chain B' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Fz7 binding peptide' _Molecular_mass 1755.986 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; LPSDDLEFWCHVMY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LEU 2 2 PRO 3 3 SER 4 4 ASP 5 5 ASP 6 6 LEU 7 7 GLU 8 8 PHE 9 9 TRP 10 10 CYS 11 11 HIS 12 12 VAL 13 13 MET 14 14 TYR 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 . 32644 . . . . 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 Fz binding peptide, 10 mM sodium phosphate, 10 % acentonitrile, 90%H2O 10%acetonitrile' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' acentonitrile 10 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_2 _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_ 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 Bruker _Model 'ultrashield plus' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 7.3 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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, chain A' _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 LEU HA H 4.517 0.004 . 2 1 1 LEU HB2 H 1.506 0.001 . 3 1 1 LEU HB3 H 1.413 0.003 . 4 1 1 LEU HG H 1.615 0.002 . 5 1 1 LEU HD1 H 0.846 0.002 . 6 2 2 PRO HA H 4.306 0.003 . 7 2 2 PRO HB2 H 2.104 0.003 . 8 2 2 PRO HG2 H 1.823 0.004 . 9 2 2 PRO HG3 H 1.763 0.005 . 10 2 2 PRO HD2 H 3.645 0.003 . 11 2 2 PRO HD3 H 3.417 0.003 . 12 3 3 SER H H 7.857 0.001 . 13 3 3 SER HA H 4.310 0.003 . 14 3 3 SER HB2 H 3.709 0.003 . 15 3 3 SER HB3 H 3.922 0.002 . 16 4 4 ASP H H 8.229 0.003 . 17 4 4 ASP HA H 4.584 0.002 . 18 4 4 ASP HB3 H 2.696 0.002 . 19 5 5 ASP H H 8.216 0.001 . 20 5 5 ASP HA H 3.174 0.004 . 21 5 5 ASP HB2 H 1.812 0.001 . 22 5 5 ASP HB3 H 1.921 0.002 . 23 6 6 LEU H H 8.222 0.002 . 24 6 6 LEU HA H 4.318 0.003 . 25 6 6 LEU HB2 H 1.912 0.004 . 26 6 6 LEU HB3 H 1.909 0.001 . 27 6 6 LEU HG H 1.835 0.004 . 28 6 6 LEU HD1 H 0.822 0.002 . 29 6 6 LEU HD2 H 0.886 0.003 . 30 7 7 GLU H H 8.084 0.001 . 31 7 7 GLU HA H 4.705 0.004 . 32 7 7 GLU HB3 H 2.655 0.003 . 33 7 7 GLU HG2 H 2.864 0.003 . 34 8 8 PHE H H 7.782 0.002 . 35 8 8 PHE HA H 4.188 0.004 . 36 8 8 PHE HB2 H 3.135 0.004 . 37 8 8 PHE HB3 H 3.014 0.004 . 38 8 8 PHE HD1 H 6.919 0.002 . 39 8 8 PHE HD2 H 6.919 0.002 . 40 8 8 PHE HE1 H 7.009 0.002 . 41 8 8 PHE HE2 H 7.009 0.002 . 42 8 8 PHE HZ H 7.126 0.002 . 43 9 9 TRP H H 8.238 0.002 . 44 9 9 TRP HA H 4.048 0.002 . 45 9 9 TRP HB2 H 3.339 0.003 . 46 9 9 TRP HB3 H 3.452 0.004 . 47 9 9 TRP HD1 H 7.281 0.002 . 48 9 9 TRP HE1 H 10.218 0.003 . 49 9 9 TRP HE3 H 7.595 0.002 . 50 9 9 TRP HZ2 H 7.486 0.002 . 51 9 9 TRP HZ3 H 7.294 0.004 . 52 9 9 TRP HH2 H 7.185 0.003 . 53 10 10 CYS H H 9.096 0.003 . 54 10 10 CYS HA H 4.450 0.003 . 55 10 10 CYS HB2 H 3.151 0.002 . 56 10 10 CYS HB3 H 2.956 0.002 . 57 11 11 HIS H H 7.810 0.002 . 58 11 11 HIS HA H 4.221 0.002 . 59 11 11 HIS HB2 H 3.133 0.003 . 60 11 11 HIS HB3 H 3.138 0.001 . 61 12 12 VAL H H 7.941 0.005 . 62 12 12 VAL HA H 3.493 0.004 . 63 12 12 VAL HB H 1.743 0.003 . 64 12 12 VAL HG1 H 0.487 0.001 . 65 12 12 VAL HG1 H 0.671 0.002 . 66 12 12 VAL HG1 H 0.487 0.001 . 67 12 12 VAL HG2 H 0.671 0.002 . 68 13 13 MET H H 7.931 0.002 . 69 13 13 MET HA H 3.950 0.004 . 70 13 13 MET HB2 H 0.826 0.004 . 71 13 13 MET HB3 H 1.194 0.004 . 72 13 13 MET HG2 H 1.499 0.006 . 73 13 13 MET HG3 H 1.755 0.001 . 74 14 14 TYR H H 7.735 0.002 . 75 14 14 TYR HA H 4.727 0.003 . 76 14 14 TYR HB2 H 3.312 0.003 . 77 14 14 TYR HB3 H 2.707 0.002 . 78 14 14 TYR HD1 H 7.222 0.002 . 79 14 14 TYR HD2 H 7.222 0.002 . 80 14 14 TYR HE1 H 6.766 0.003 . 81 14 14 TYR HE2 H 6.766 0.003 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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, chain B' _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 51 1 LEU HA H 4.517 0.004 . 2 51 1 LEU HB2 H 1.506 0.001 . 3 51 1 LEU HB3 H 1.413 0.003 . 4 51 1 LEU HG H 1.615 0.002 . 5 51 1 LEU HD1 H 0.846 0.002 . 6 52 2 PRO HA H 4.306 0.003 . 7 52 2 PRO HB2 H 2.104 0.003 . 8 52 2 PRO HG2 H 1.823 0.004 . 9 52 2 PRO HG3 H 1.763 0.005 . 10 52 2 PRO HD2 H 3.645 0.003 . 11 52 2 PRO HD3 H 3.417 0.003 . 12 53 3 SER H H 7.857 0.001 . 13 53 3 SER HA H 4.310 0.003 . 14 53 3 SER HB2 H 3.709 0.003 . 15 53 3 SER HB3 H 3.922 0.002 . 16 54 4 ASP H H 8.229 0.003 . 17 54 4 ASP HA H 4.584 0.002 . 18 54 4 ASP HB3 H 2.696 0.002 . 19 55 5 ASP H H 8.216 0.001 . 20 55 5 ASP HA H 3.174 0.004 . 21 55 5 ASP HB2 H 1.812 0.001 . 22 55 5 ASP HB3 H 1.921 0.002 . 23 56 6 LEU H H 8.222 0.002 . 24 56 6 LEU HA H 4.318 0.003 . 25 56 6 LEU HB2 H 1.912 0.004 . 26 56 6 LEU HB3 H 1.909 0.001 . 27 56 6 LEU HG H 1.835 0.004 . 28 56 6 LEU HD1 H 0.822 0.002 . 29 56 6 LEU HD2 H 0.886 0.003 . 30 57 7 GLU H H 8.084 0.001 . 31 57 7 GLU HA H 4.705 0.004 . 32 57 7 GLU HB3 H 2.655 0.003 . 33 57 7 GLU HG2 H 2.864 0.003 . 34 58 8 PHE H H 7.782 0.002 . 35 58 8 PHE HA H 4.188 0.004 . 36 58 8 PHE HB2 H 3.135 0.004 . 37 58 8 PHE HB3 H 3.014 0.004 . 38 58 8 PHE HD1 H 6.919 0.002 . 39 58 8 PHE HD2 H 6.919 0.002 . 40 58 8 PHE HE1 H 7.009 0.002 . 41 58 8 PHE HE2 H 7.009 0.002 . 42 58 8 PHE HZ H 7.126 0.002 . 43 59 9 TRP H H 8.238 0.002 . 44 59 9 TRP HA H 4.048 0.002 . 45 59 9 TRP HB2 H 3.339 0.003 . 46 59 9 TRP HB3 H 3.452 0.004 . 47 59 9 TRP HD1 H 7.281 0.002 . 48 59 9 TRP HE1 H 10.218 0.003 . 49 59 9 TRP HE3 H 7.595 0.002 . 50 59 9 TRP HZ2 H 7.486 0.002 . 51 59 9 TRP HZ3 H 7.294 0.004 . 52 59 9 TRP HH2 H 7.185 0.003 . 53 60 10 CYS H H 9.096 0.003 . 54 60 10 CYS HA H 4.450 0.003 . 55 60 10 CYS HB2 H 3.151 0.002 . 56 60 10 CYS HB3 H 2.956 0.002 . 57 61 11 HIS H H 7.810 0.002 . 58 61 11 HIS HA H 4.221 0.002 . 59 61 11 HIS HB2 H 3.133 0.003 . 60 61 11 HIS HB3 H 3.138 0.001 . 61 62 12 VAL H H 7.941 0.005 . 62 62 12 VAL HA H 3.493 0.004 . 63 62 12 VAL HB H 1.743 0.003 . 64 62 12 VAL HG1 H 0.487 0.001 . 65 62 12 VAL HG1 H 0.671 0.002 . 66 62 12 VAL HG1 H 0.487 0.001 . 67 62 12 VAL HG2 H 0.671 0.002 . 68 63 13 MET H H 7.931 0.002 . 69 63 13 MET HA H 3.950 0.004 . 70 63 13 MET HB2 H 0.826 0.004 . 71 63 13 MET HB3 H 1.194 0.004 . 72 63 13 MET HG2 H 1.499 0.006 . 73 63 13 MET HG3 H 1.755 0.001 . 74 64 14 TYR H H 7.735 0.002 . 75 64 14 TYR HA H 4.727 0.003 . 76 64 14 TYR HB2 H 3.312 0.003 . 77 64 14 TYR HB3 H 2.707 0.002 . 78 64 14 TYR HD1 H 7.222 0.002 . 79 64 14 TYR HD2 H 7.222 0.002 . 80 64 14 TYR HE1 H 6.766 0.003 . 81 64 14 TYR HE2 H 6.766 0.003 . stop_ save_