data_25107 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Telomeric G-quadruplex DNA sequence (TTAGGGT)4 complexed with Flavonoid Quercetin ; _BMRB_accession_number 25107 _BMRB_flat_file_name bmr25107.str _Entry_type original _Submission_date 2014-07-24 _Accession_date 2014-07-24 _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 KUMAR AMIT . . 2 TAWANI ARPITA . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-01-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25106 'CAG RNA' 2MS5 'CAG RNA' stop_ _Original_release_date 2015-01-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insight Reveals Flavonoids as Anticancer Agents' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 KUMAR AMIT . . 2 TAWANI ARPITA . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DNA-quercetin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA (5'-D(*TP*TP*AP*GP*GP*GP*T)-3')_1' $DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') 'DNA (5'-D(*TP*TP*AP*GP*GP*GP*T)-3')_2' $DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') 'DNA (5'-D(*TP*TP*AP*GP*GP*GP*T)-3')_3' $DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') 'DNA (5'-D(*TP*TP*AP*GP*GP*GP*T)-3')_4' $DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') 3,5,7,3',4'-PENTAHYDROXYFLAVONE_1 $entity_QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE_2 $entity_QUE 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_DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') _Molecular_mass 2168.464 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence TTAGGGT loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DT 2 2 DT 3 3 DA 4 4 DG 5 5 DG 6 6 DG 7 7 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_QUE _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 3,5,7,3',4'-PENTAHYDROXYFLAVONE _BMRB_code QUE _PDB_code QUE _Molecular_mass 302.236 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? O12 O12 O . 0 . ? O13 O13 O . 0 . ? O23 O23 O . 0 . ? O24 O24 O . 0 . ? O27 O27 O . 0 . ? O29 O29 O . 0 . ? O30 O30 O . 0 . ? H1 H1 H . 0 . ? H5 H5 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H19 H19 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO7 HO7 H . 0 . ? HO9 HO9 H . 0 . ? HO0 HO0 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 DOUB C1 C2 ? ? SING C1 C6 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O30 ? ? DOUB C3 C4 ? ? SING C3 C9 ? ? SING C4 C5 ? ? SING C4 O12 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 O29 ? ? SING C9 C10 ? ? DOUB C9 O13 ? ? DOUB C10 C11 ? ? SING C10 O27 ? ? SING C11 C14 ? ? SING C11 O12 ? ? DOUB C14 C15 ? ? SING C14 C19 ? ? SING C15 C16 ? ? SING C15 H15 ? ? DOUB C16 C17 ? ? SING C16 H16 ? ? SING C17 C18 ? ? SING C17 O24 ? ? DOUB C18 C19 ? ? SING C18 O23 ? ? SING C19 H19 ? ? SING O23 HO3 ? ? SING O24 HO4 ? ? SING O27 HO7 ? ? SING O29 HO9 ? ? SING O30 HO0 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-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 $DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') '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 $DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3') 2.25 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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 298 . K pH 7.2 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 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 DQF-COSY' '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 'DNA (5'-D(*TP*TP*AP*GP*GP*GP*T)-3')_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 DT H1' H 6.074 0.000 1 2 1 1 DT H2' H 2.404 0.010 2 3 1 1 DT H2'' H 2.124 0.016 1 4 1 1 DT H3' H 4.655 0.000 1 5 1 1 DT H4' H 3.938 0.000 1 6 1 1 DT H5' H 3.523 0.018 2 7 1 1 DT H6 H 7.398 0.010 1 8 1 1 DT H71 H 1.686 0.000 1 9 1 1 DT H72 H 1.686 0.000 1 10 1 1 DT H73 H 1.686 0.000 1 11 2 2 DT H1' H 6.284 0.000 1 12 2 2 DT H2' H 2.368 0.000 2 13 2 2 DT H2'' H 2.037 0.000 1 14 2 2 DT H3' H 4.696 0.000 1 15 2 2 DT H4' H 4.061 0.043 1 16 2 2 DT H5' H 3.895 0.000 2 17 2 2 DT H6 H 7.361 0.006 1 18 2 2 DT H71 H 1.804 0.000 1 19 2 2 DT H72 H 1.804 0.000 1 20 2 2 DT H73 H 1.804 0.000 1 21 3 3 DA H1' H 6.310 0.001 1 22 3 3 DA H2 H 8.052 0.013 1 23 3 3 DA H2' H 2.929 0.000 2 24 3 3 DA H2'' H 2.874 0.000 1 25 3 3 DA H3' H 5.121 0.004 1 26 3 3 DA H4' H 4.497 0.000 1 27 3 3 DA H5' H 4.171 0.000 2 28 3 3 DA H5'' H 4.146 0.000 1 29 3 3 DA H8 H 8.446 0.004 1 30 4 4 DG H1 H 11.596 0.016 1 31 4 4 DG H1' H 6.024 0.007 1 32 4 4 DG H2' H 2.973 0.000 1 33 4 4 DG H2'' H 2.647 0.000 1 34 4 4 DG H3' H 5.026 0.000 1 35 4 4 DG H4' H 4.522 0.000 1 36 4 4 DG H5' H 4.308 0.000 2 37 4 4 DG H8 H 7.825 0.005 1 38 5 5 DG H1 H 11.227 0.025 1 39 5 5 DG H1' H 6.051 0.000 1 40 5 5 DG H2' H 2.667 0.000 1 41 5 5 DG H2'' H 2.819 0.000 1 42 5 5 DG H3' H 5.024 0.000 1 43 5 5 DG H4' H 4.551 0.000 1 44 5 5 DG H5' H 4.324 0.000 2 45 5 5 DG H8 H 7.733 0.003 1 46 6 6 DG H1 H 10.969 0.022 1 47 6 6 DG H1' H 6.327 0.004 1 48 6 6 DG H2' H 2.677 0.000 1 49 6 6 DG H2'' H 2.588 0.000 1 50 6 6 DG H3' H 4.918 0.070 1 51 6 6 DG H4' H 4.588 0.000 1 52 6 6 DG H5' H 4.415 0.142 2 53 6 6 DG H8 H 7.676 0.006 1 54 7 7 DT H1' H 6.142 0.000 1 55 7 7 DT H2' H 2.289 0.000 1 56 7 7 DT H2'' H 2.244 0.000 1 57 7 7 DT H3' H 4.536 0.000 1 58 7 7 DT H4' H 4.202 0.000 1 59 7 7 DT H5' H 4.066 0.000 2 60 7 7 DT H6 H 7.447 0.004 1 61 7 7 DT H71 H 1.653 0.000 1 stop_ save_