data_25456 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cullin3 - BTB interface: a novel target for stapled peptides ; _BMRB_accession_number 25456 _BMRB_flat_file_name bmr25456.str _Entry_type original _Submission_date 2015-01-27 _Accession_date 2015-01-27 _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 Russo Luigi . . 2 Palmieri Maddalena . . 3 Malgieri Gaetano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-04-20 original BMRB . stop_ _Original_release_date 2015-04-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cullin3 - BTB Interface: A Novel Target for Stapled Peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25848797 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Paola' Ivan . . 2 Pirone Luciano . . 3 Palmieri Maddalena . . 4 Balasco Nicole . . 5 Esposito Luciana . . 6 Russo Luigi . . 7 Mazz Daniela . . 8 'Di Marcotullio' Lucia . . 9 'Di Gaetano' Sonia . . 10 Malgieri Gaetano . . 11 Vitagliano Luigi . . 12 Pedone Emilia . . 13 Zaccaro Laura . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_volume 10 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0121149 _Page_last e0121149 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cullin3 - BTB interface' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 2386.851 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; NSGLSFEXLYRXAYTMVLHK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 SER 3 3 GLY 4 4 LEU 5 5 SER 6 6 PHE 7 7 GLU 8 8 MK8 9 9 LEU 10 10 TYR 11 11 ARG 12 12 MK8 13 13 ALA 14 14 TYR 15 15 THR 16 16 MET 17 17 VAL 18 18 LEU 19 19 HIS 20 20 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 PDB 2MYL "Cullin3 - Btb Interface: A Novel Target For Stapled Peptides" 100.00 20 100.00 100.00 1.11e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_MK8 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 2-methyl-L-norleucine _BMRB_code MK8 _PDB_code MK8 _Standard_residue_derivative . _Molecular_mass 145.199 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? N N N . 0 . ? O O O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CG CG C . 0 . ? CB1 CB1 C . 0 . ? O2 O2 O . 0 . ? HN HN H . 0 . ? HNA HNA H . 0 . ? HB HB H . 0 . ? HBA HBA H . 0 . ? HD HD H . 0 . ? HDA HDA H . 0 . ? HE HE H . 0 . ? HEA HEA H . 0 . ? HEB HEB H . 0 . ? HG HG H . 0 . ? HGA HGA H . 0 . ? HB1 HB1 H . 0 . ? HB1A HB1A H . 0 . ? HB1B HB1B 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 C CA ? ? SING C O2 ? ? SING N HN ? ? SING N HNA ? ? DOUB O C ? ? SING CA N ? ? SING CA CB ? ? SING CB HB ? ? SING CB HBA ? ? SING CD CG ? ? SING CD HD ? ? SING CD HDA ? ? SING CE CD ? ? SING CE HE ? ? SING CE HEA ? ? SING CE HEB ? ? SING CG CB ? ? SING CG HG ? ? SING CG HGA ? ? SING CB1 CA ? ? SING CB1 HB1 ? ? SING CB1 HB1A ? ? SING CB1 HB1B ? ? SING O2 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 _Details $entity . . . . . . 'peptide was obtained on solid phase by Fmoc strategy' 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 _Details $entity 'chemical synthesis' . . . . . 'peptide was obtained on solid phase by Fmoc strategy' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details Cul349-68EN loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' trifluoroethanol . % 'natural abundance' water . % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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 pH 3 . pH pressure 1 . atm temperature 298 . K 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 _Reference_correction_type DSS H 1 'methyl protons' ppm 0.00 external indirect . . . 1.000000000 temperature 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_ _Software_label $CYANA stop_ 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 $chemical_shift_reference_1 _Mol_system_component_name entity _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 ASN HA H 4.200 0.01 1 2 1 1 ASN HB2 H 2.900 0.01 . 3 1 1 ASN HB3 H 2.780 0.01 . 4 1 1 ASN HD21 H 6.980 0.01 . 5 1 1 ASN HD22 H 7.400 0.01 . 6 1 1 ASN H H 7.730 0.01 1 7 2 2 SER H H 7.920 0.01 1 8 2 2 SER HA H 4.190 0.01 1 9 2 2 SER HB2 H 3.740 0.01 . 10 2 2 SER HB3 H 3.660 0.01 . 11 3 3 GLY H H 8.190 0.01 1 12 3 3 GLY HA2 H 3.910 0.01 . 13 3 3 GLY HA3 H 3.790 0.01 . 14 4 4 LEU H H 7.880 0.01 1 15 4 4 LEU HA H 4.210 0.01 1 16 4 4 LEU HB2 H 1.695 0.01 . 17 4 4 LEU HB3 H 1.440 0.01 . 18 4 4 LEU HG H 1.300 0.01 1 19 4 4 LEU HD1 H 0.750 0.01 . 20 5 5 SER H H 8.300 0.01 1 21 5 5 SER HA H 4.350 0.01 1 22 5 5 SER HB2 H 3.760 0.01 . 23 5 5 SER HB3 H 3.760 0.01 . 24 6 6 PHE H H 8.360 0.01 1 25 6 6 PHE HA H 3.850 0.01 1 26 6 6 PHE HB2 H 3.060 0.01 . 27 6 6 PHE HB3 H 1.990 0.01 . 28 6 6 PHE HD1 H 7.450 0.01 . 29 6 6 PHE HD2 H 7.870 0.01 . 30 7 7 GLU H H 8.240 0.01 1 31 7 7 GLU HA H 4.570 0.01 1 32 7 7 GLU HB2 H 2.250 0.01 . 33 7 7 GLU HB3 H 2.250 0.01 . 34 7 7 GLU HG2 H 2.610 0.01 . 35 7 7 GLU HG3 H 2.610 0.01 . 36 8 8 MK8 HB1 H 1.590 0.01 . 37 8 8 MK8 HB1A H 1.150 0.01 . 38 8 8 MK8 HB1B H 2.320 0.01 . 39 8 8 MK8 HB2 H 1.652 0.01 . 40 8 8 MK8 HB3 H 1.840 0.01 1 41 8 8 MK8 HD3 H 1.874 0.01 . 42 8 8 MK8 HE H 5.696 0.01 . 43 8 8 MK8 HG3 H 1.080 0.01 . 44 8 8 MK8 HNA H 7.550 0.01 1 45 9 9 LEU H H 7.910 0.01 1 46 9 9 LEU HA H 4.070 0.01 1 47 9 9 LEU HB2 H 1.760 0.01 . 48 9 9 LEU HB3 H 1.470 0.01 . 49 9 9 LEU HG H 1.350 0.01 1 50 9 9 LEU HD1 H 0.698 0.01 . 51 10 10 TYR H H 7.090 0.01 1 52 10 10 TYR HA H 4.080 0.01 1 53 10 10 TYR HB2 H 2.940 0.01 . 54 10 10 TYR HB3 H 2.680 0.01 . 55 10 10 TYR HD1 H 6.600 0.01 . 56 10 10 TYR HD2 H 6.920 0.01 . 57 11 11 ARG H H 8.090 0.01 1 58 11 11 ARG HA H 4.120 0.01 1 59 11 11 ARG HB2 H 1.690 0.01 . 60 11 11 ARG HB3 H 1.580 0.01 . 61 11 11 ARG HG2 H 1.280 0.01 . 62 11 11 ARG HG3 H 1.200 0.01 . 63 11 11 ARG HD2 H 2.840 0.01 . 64 11 11 ARG HD3 H 2.840 0.01 . 65 11 11 ARG HE H 7.420 0.01 1 66 12 12 MK8 HB1 H 1.350 0.01 . 67 12 12 MK8 HB1A H 1.129 0.01 . 68 12 12 MK8 HB1B H 2.230 0.01 . 69 12 12 MK8 HB2 H 1.390 0.01 . 70 12 12 MK8 HB3 H 1.660 0.01 1 71 12 12 MK8 HD3 H 1.920 0.01 . 72 12 12 MK8 HE H 5.448 0.01 . 73 12 12 MK8 HG3 H 1.090 0.01 . 74 12 12 MK8 HNA H 7.760 0.01 1 75 13 13 ALA H H 7.730 0.01 1 76 13 13 ALA HA H 3.850 0.01 1 77 13 13 ALA HB H 1.090 0.01 1 78 14 14 TYR H H 8.120 0.01 1 79 14 14 TYR HA H 4.270 0.01 1 80 14 14 TYR HB2 H 2.940 0.01 . 81 14 14 TYR HB3 H 2.790 0.01 . 82 14 14 TYR HD1 H 6.630 0.01 . 83 14 14 TYR HD2 H 6.920 0.01 . 84 15 15 THR H H 7.820 0.01 1 85 15 15 THR HA H 4.210 0.01 1 86 15 15 THR HB H 3.890 0.01 1 87 15 15 THR HG2 H 1.180 0.01 1 88 16 16 MET H H 7.980 0.01 1 89 16 16 MET HA H 3.860 0.01 1 90 16 16 MET HB2 H 2.020 0.01 . 91 16 16 MET HB3 H 1.840 0.01 . 92 16 16 MET HG2 H 2.290 0.01 . 93 16 16 MET HG3 H 2.290 0.01 . 94 17 17 VAL H H 7.750 0.01 1 95 17 17 VAL HA H 3.860 0.01 1 96 17 17 VAL HB H 1.930 0.01 1 97 17 17 VAL HG1 H 0.770 0.01 . 98 17 17 VAL HG2 H 0.700 0.01 . 99 18 18 LEU H H 7.740 0.01 1 100 18 18 LEU HA H 4.020 0.01 1 101 18 18 LEU HB2 H 1.680 0.01 . 102 18 18 LEU HB3 H 1.390 0.01 . 103 18 18 LEU HG H 1.110 0.01 1 104 18 18 LEU HD1 H 0.680 0.01 . 105 19 19 HIS H H 8.110 0.01 1 106 19 19 HIS HA H 4.520 0.01 1 107 19 19 HIS HB2 H 3.130 0.01 . 108 19 19 HIS HB3 H 3.040 0.01 . 109 19 19 HIS HD2 H 7.140 0.01 1 110 19 19 HIS HE1 H 8.450 0.01 1 111 20 20 LYS H H 7.076 0.01 1 112 20 20 LYS HA H 3.863 0.01 1 113 20 20 LYS HB2 H 1.800 0.01 . 114 20 20 LYS HB3 H 1.750 0.01 . 115 20 20 LYS HG2 H 1.470 0.01 . 116 20 20 LYS HG3 H 1.470 0.01 . 117 20 20 LYS HD2 H 1.580 0.01 . 118 20 20 LYS HD3 H 1.580 0.01 . 119 20 20 LYS HE2 H 3.040 0.01 . 120 20 20 LYS HE3 H 3.040 0.01 . stop_ save_