data_30490 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Rbfox2 RRM mimetic peptide CPfox7 ; _BMRB_accession_number 30490 _BMRB_flat_file_name bmr30490.str _Entry_type original _Submission_date 2018-07-03 _Accession_date 2018-07-03 _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 Sun Y.-T. . . 2 Varani G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-07 original BMRB . stop_ _Original_release_date 2018-08-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Small Cyclic beta-Hairpin Peptide Mimics the Rbfox2 RNA Recognition Motif and Binds to the Precursor miRNA 20b. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30537200 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Yi-Ting T. . 2 Shortridge Matthew D. . 3 Varani Gabriele . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 20 _Journal_issue 7 _Journal_ISSN 1439-7633 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 931 _Page_last 939 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CPfox7 _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 2024.398 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; GSRRFRFXPKIIFNQR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ARG 4 ARG 5 PHE 6 ARG 7 PHE 8 DPR 9 PRO 10 LYS 11 ILE 12 ILE 13 PHE 14 ASN 15 GLN 16 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DPR _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PROLINE _BMRB_code DPR _PDB_code DPR _Standard_residue_derivative . _Molecular_mass 115.130 _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 . ? 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 . ? HD2 HD2 H . 0 . ? HD3 HD3 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 ? ? SING CD HD2 ? ? SING CD HD3 ? ? 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 $entity_1 . 36630 . . . . 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 '3.0 mg/mL CPfox7, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.0 mg/mL 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _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 'ionic strength' 20 . mM pH 6.5 . 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_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 1 1 GLY H H 8.224 0.00 . 2 1 1 GLY HA2 H 3.738 0.00 . 3 1 1 GLY HA3 H 3.995 0.00 . 4 2 2 SER H H 8.067 0.00 . 5 2 2 SER HA H 4.355 0.00 . 6 2 2 SER HB2 H 3.841 0.00 . 7 2 2 SER HB3 H 3.904 0.00 . 8 3 3 ARG H H 8.061 0.00 . 9 3 3 ARG HA H 4.308 0.00 . 10 3 3 ARG HB2 H 1.646 0.00 . 11 3 3 ARG HG2 H 1.425 0.00 . 12 3 3 ARG HG3 H 1.531 0.00 . 13 3 3 ARG HD2 H 3.103 0.00 . 14 3 3 ARG HD3 H 3.103 0.00 . 15 4 4 ARG H H 8.248 0.00 . 16 4 4 ARG HA H 4.593 0.00 . 17 4 4 ARG HB2 H 1.451 0.00 . 18 4 4 ARG HG2 H 1.199 0.00 . 19 4 4 ARG HG3 H 1.315 0.00 . 20 4 4 ARG HD2 H 2.950 0.00 . 21 4 4 ARG HD3 H 2.950 0.00 . 22 5 5 PHE H H 8.551 0.00 . 23 5 5 PHE HA H 4.710 0.00 . 24 5 5 PHE HB2 H 2.862 0.00 . 25 5 5 PHE HB3 H 2.934 0.00 . 26 6 6 ARG H H 8.217 0.00 . 27 6 6 ARG HA H 4.740 0.00 . 28 6 6 ARG HB2 H 1.535 0.00 . 29 6 6 ARG HB3 H 1.669 0.00 . 30 6 6 ARG HG2 H 1.384 0.00 . 31 6 6 ARG HG3 H 1.451 0.00 . 32 6 6 ARG HD2 H 3.055 0.00 . 33 6 6 ARG HD3 H 3.055 0.00 . 34 7 7 PHE H H 8.764 0.00 . 35 7 7 PHE HA H 5.026 0.00 . 36 7 7 PHE HB2 H 2.785 0.00 . 37 7 7 PHE HB3 H 2.989 0.00 . 38 8 8 DPR HA H 4.590 0.00 . 39 8 8 DPR HB2 H 2.168 0.00 . 40 8 8 DPR HD2 H 3.402 0.00 . 41 8 8 DPR HD3 H 3.542 0.00 . 42 8 8 DPR HG2 H 1.809 0.00 . 43 9 9 PRO HA H 4.437 0.00 . 44 9 9 PRO HB2 H 2.183 0.00 . 45 9 9 PRO HG2 H 1.877 0.00 . 46 9 9 PRO HD2 H 3.634 0.00 . 47 9 9 PRO HD3 H 3.911 0.00 . 48 10 10 LYS H H 7.744 0.00 . 49 10 10 LYS HA H 4.389 0.00 . 50 10 10 LYS HB2 H 1.846 0.00 . 51 10 10 LYS HB3 H 1.846 0.00 . 52 10 10 LYS HG2 H 1.333 0.00 . 53 10 10 LYS HG3 H 1.410 0.00 . 54 10 10 LYS HD2 H 1.645 0.00 . 55 10 10 LYS HD3 H 1.645 0.00 . 56 10 10 LYS HE2 H 2.924 0.00 . 57 10 10 LYS HE3 H 2.924 0.00 . 58 11 11 ILE H H 8.215 0.00 . 59 11 11 ILE HA H 4.421 0.00 . 60 11 11 ILE HB H 1.643 0.00 . 61 11 11 ILE HG12 H 0.942 0.00 . 62 11 11 ILE HG13 H 1.403 0.00 . 63 11 11 ILE HG2 H 0.722 0.00 . 64 11 11 ILE HD1 H 0.513 0.00 . 65 12 12 ILE H H 8.628 0.00 . 66 12 12 ILE HA H 4.294 0.00 . 67 12 12 ILE HB H 1.611 0.00 . 68 12 12 ILE HG12 H 1.048 0.00 . 69 12 12 ILE HG13 H 1.235 0.00 . 70 12 12 ILE HG2 H 0.794 0.00 . 71 12 12 ILE HD1 H 0.685 0.00 . 72 13 13 PHE H H 8.474 0.00 . 73 13 13 PHE HA H 4.936 0.00 . 74 13 13 PHE HB2 H 2.906 0.00 . 75 13 13 PHE HB3 H 3.039 0.01 . 76 14 14 ASN H H 8.469 0.00 . 77 14 14 ASN HA H 4.705 0.00 . 78 14 14 ASN HB2 H 2.801 0.00 . 79 14 14 ASN HB3 H 2.875 0.00 . 80 14 14 ASN HD21 H 7.590 0.00 . 81 14 14 ASN HD22 H 6.829 0.00 . 82 15 15 GLN H H 8.015 0.00 . 83 15 15 GLN HA H 4.318 0.00 . 84 15 15 GLN HE21 H 6.807 0.00 . 85 15 15 GLN HE22 H 7.465 0.00 . 86 16 16 ARG H H 8.257 0.00 . 87 16 16 ARG HA H 4.174 0.00 . 88 16 16 ARG HB2 H 1.740 0.00 . 89 16 16 ARG HB3 H 1.835 0.00 . 90 16 16 ARG HG2 H 1.575 0.00 . 91 16 16 ARG HD2 H 3.136 0.00 . 92 16 16 ARG HD3 H 3.136 0.00 . stop_ save_