data_19886 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MINOR GROOVE RECOGNITION OF DNA BY THIAZOTROPSIN ANALOGUES ; _BMRB_accession_number 19886 _BMRB_flat_file_name bmr19886.str _Entry_type original _Submission_date 2014-04-02 _Accession_date 2014-04-02 _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 Alniss H. Y. . 2 Salvia M. V. . 3 Sadikov M. . . 4 Golovchenko I. . . 5 Anthony N. G. . 6 Khalaf A. I. . 7 Mackay S. P. . 8 Suckling C. J. . 9 Parkinson J. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-15 original author . stop_ _Original_release_date 2014-09-15 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Recognition of the DNA minor groove by thiazotropsin analogues' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25045155 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alniss H. Y. . 2 Salvia M. V. . 3 Sadikov M. . . 4 Golovchenko I. . . 5 Anthony N. G. . 6 Khalaf A. I. . 7 Mackay S. P. . 8 Suckling C. J. . 9 Parkinson J. A. . stop_ _Journal_abbreviation Chembiochem _Journal_volume 15 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1978 _Page_last 1990 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CGACGCGTCG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' $5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' 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_5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' _Molecular_mass 3046.017 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence CGACGCGTCG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DG 3 3 DA 4 4 DC 5 5 DG 6 6 DC 7 7 DG 8 8 DT 9 9 DC 10 10 DG 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 $5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' . . . . . . 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 $5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' 'obtained from a vendor' . . . . . 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 $5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . Goddard . . stop_ loop_ _Task 'chemical shift assignment' collection 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_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' 0.05 . M pH 7.4 . 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 TSP H 1 'methyl protons' ppm 0 internal direct . . . 1.00000000 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' '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 $chemical_shift_reference_1 _Mol_system_component_name 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' _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 DC H1' H 5.763 . . 2 1 1 DC H2' H 1.893 . . 3 1 1 DC H2'' H 2.384 . . 4 1 1 DC H3' H 4.711 . . 5 1 1 DC H4' H 4.078 . . 6 1 1 DC H5 H 5.941 . . 7 1 1 DC H5' H 3.728 . . 8 1 1 DC H5'' H 3.728 . . 9 1 1 DC H6 H 7.635 . . 10 2 2 DG H1 H 13.010 . . 11 2 2 DG H1' H 5.456 . . 12 2 2 DG H2' H 2.742 . . 13 2 2 DG H2'' H 2.811 . . 14 2 2 DG H3' H 5.015 . . 15 2 2 DG H4' H 4.322 . . 16 2 2 DG H5' H 3.983 . . 17 2 2 DG H5'' H 3.983 . . 18 2 2 DG H8 H 7.980 . . 19 3 3 DA H1' H 6.275 . . 20 3 3 DA H2 H 7.920 . . 21 3 3 DA H2' H 2.729 . . 22 3 3 DA H2'' H 2.928 . . 23 3 3 DA H3' H 5.080 . . 24 3 3 DA H4' H 4.497 . . 25 3 3 DA H5' H 4.242 . . 26 3 3 DA H5'' H 4.176 . . 27 3 3 DA H8 H 8.244 . . 28 4 4 DC H1' H 5.603 . . 29 4 4 DC H2' H 1.939 . . 30 4 4 DC H2'' H 2.339 . . 31 4 4 DC H3' H 5.081 . . 32 4 4 DC H4' H 4.281 . . 33 4 4 DC H5 H 5.237 . . 34 4 4 DC H5' H 4.162 . . 35 4 4 DC H5'' H 4.162 . . 36 4 4 DC H6 H 7.203 . . 37 4 4 DC H41 H 6.509 . . 38 4 4 DC H42 H 8.196 . . 39 5 5 DG H1 H 12.900 . . 40 5 5 DG H1' H 5.889 . . 41 5 5 DG H2' H 2.618 . . 42 5 5 DG H2'' H 2.738 . . 43 5 5 DG H3' H 4.983 . . 44 5 5 DG H4' H 4.367 . . 45 5 5 DG H5' H 4.133 . . 46 5 5 DG H5'' H 4.051 . . 47 5 5 DG H8 H 7.839 . . 48 6 6 DC H1' H 5.691 . . 49 6 6 DC H2' H 2.075 . . 50 6 6 DC H2'' H 2.415 . . 51 6 6 DC H3' H 4.856 . . 52 6 6 DC H4' H 4.194 . . 53 6 6 DC H5 H 5.318 . . 54 6 6 DC H5' H 4.145 . . 55 6 6 DC H5'' H 4.145 . . 56 6 6 DC H6 H 7.297 . . 57 6 6 DC H41 H 6.509 . . 58 6 6 DC H42 H 8.324 . . 59 7 7 DG H1 H 12.880 . . 60 7 7 DG H1' H 6.005 . . 61 7 7 DG H2' H 2.655 . . 62 7 7 DG H2'' H 2.815 . . 63 7 7 DG H3' H 4.978 . . 64 7 7 DG H4' H 4.394 . . 65 7 7 DG H5' H 4.149 . . 66 7 7 DG H5'' H 4.088 . . 67 7 7 DG H8 H 7.908 . . 68 8 8 DT H1' H 6.058 . . 69 8 8 DT H2' H 2.093 . . 70 8 8 DT H2'' H 2.475 . . 71 8 8 DT H3 H 13.800 . . 72 8 8 DT H3' H 4.880 . . 73 8 8 DT H4' H 4.222 . . 74 8 8 DT H5' H 4.141 . . 75 8 8 DT H5'' H 4.141 . . 76 8 8 DT H6 H 7.286 . . 77 8 8 DT H71 H 1.458 . . 78 8 8 DT H72 H 1.458 . . 79 8 8 DT H73 H 1.458 . . 80 9 9 DC H1' H 5.731 . . 81 9 9 DC H2' H 2.049 . . 82 9 9 DC H2'' H 2.397 . . 83 9 9 DC H3' H 4.871 . . 84 9 9 DC H4' H 4.141 . . 85 9 9 DC H5 H 5.739 . . 86 9 9 DC H5' H 4.081 . . 87 9 9 DC H5'' H 4.081 . . 88 9 9 DC H6 H 7.521 . . 89 9 9 DC H41 H 7.077 . . 90 9 9 DC H42 H 8.690 . . 91 10 10 DG H1' H 6.199 . . 92 10 10 DG H2' H 2.441 . . 93 10 10 DG H2'' H 2.766 . . 94 10 10 DG H3' H 4.708 . . 95 10 10 DG H4' H 4.085 . . 96 10 10 DG H5' H 4.085 . . 97 10 10 DG H5'' H 4.085 . . 98 10 10 DG H8 H 7.980 . . stop_ save_