data_25234 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NOE-based model of the influenza A virus M2 (19-49) bound to drug 11 ; _BMRB_accession_number 25234 _BMRB_flat_file_name bmr25234.str _Entry_type original _Submission_date 2014-09-18 _Accession_date 2014-09-18 _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 Wu Yibing . . 2 Wang Jun . . 3 DeGrado William . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 7 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-22 update BMRB 'update entry citation' 2014-12-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25233 'S31N 19-49' stop_ _Original_release_date 2016-09-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Flipping in the Pore: Discovery of Dual Inhibitors that Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25470189 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Yibing . . 2 Canturk Belgin . . 3 Jo Hyunil . . 4 Ma Chunlong . . 5 Gianti Eleonora . . 6 Fiorin Giacomo . . 7 Pinto Lawrence H. . 8 Lamb Robert A. . 9 Klein Michael L. . 10 Wang Jun . . 11 DeGrado William F. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 136 _Journal_issue 52 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17987 _Page_last 17995 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'M2 19-49' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1_1 $entity_1 entity_1_2 $entity_1 entity_1_3 $entity_1 entity_1_4 $entity_1 (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine $entity_3LW 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3470.125 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; SNDSSDPLVVAASIIGILHL ILWILDRLFFK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 SER 2 20 ASN 3 21 ASP 4 22 SER 5 23 SER 6 24 ASP 7 25 PRO 8 26 LEU 9 27 VAL 10 28 VAL 11 29 ALA 12 30 ALA 13 31 SER 14 32 ILE 15 33 ILE 16 34 GLY 17 35 ILE 18 36 LEU 19 37 HIS 20 38 LEU 21 39 ILE 22 40 LEU 23 41 TRP 24 42 ILE 25 43 LEU 26 44 ASP 27 45 ARG 28 46 LEU 29 47 PHE 30 48 PHE 31 49 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_3LW _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine _BMRB_code 3LW _PDB_code 3LW _Molecular_mass 330.327 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C71 C71 C . 0 . ? C83 C83 C . 0 . ? C73 C73 C . 0 . ? C82 C82 C . 0 . ? C72 C72 C . 0 . ? C62 C62 C . 0 . ? C10 C10 C . 0 . ? C61 C61 C . 0 . ? C63 C63 C . 0 . ? N2 N2 N . 0 . ? C5 C5 C . 0 . ? C12 C12 C . 0 . ? S S S . 0 . ? C1 C1 C . 0 . ? BR BR BR . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C81 C81 C . 0 . ? 1H7 1H7 H . 0 . ? 5H8 5H8 H . 0 . ? 6H8 6H8 H . 0 . ? 3H7 3H7 H . 0 . ? 3H8 3H8 H . 0 . ? 4H8 4H8 H . 0 . ? 2H7 2H7 H . 0 . ? 3H6 3H6 H . 0 . ? 4H6 4H6 H . 0 . ? 1H6 1H6 H . 0 . ? 2H6 2H6 H . 0 . ? 5H6 5H6 H . 0 . ? 6H6 6H6 H . 0 . ? 1HN2 1HN2 H . 0 . ? 1H5 1H5 H . 0 . ? 2H5 2H5 H . 0 . ? H1 H1 H . 0 . ? H4 H4 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? 1H8 1H8 H . 0 . ? 2H8 2H8 H . 0 . ? H5 H5 H . 0 . ? H6 H6 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 C71 C83 ? ? SING C71 C61 ? ? SING C71 C81 ? ? SING C83 C73 ? ? SING C73 C82 ? ? SING C73 C63 ? ? SING C82 C72 ? ? SING C72 C62 ? ? SING C72 C81 ? ? SING C62 C10 ? ? SING C10 C61 ? ? SING C10 C63 ? ? SING C10 N2 ? ? SING N2 C5 ? ? SING C5 C12 ? ? SING C12 S ? ? SING C12 C3 ? ? SING S C1 ? ? SING C1 BR ? ? SING C1 C2 ? ? SING C2 C3 ? ? SING C71 1H7 ? ? SING C83 5H8 ? ? SING C83 6H8 ? ? SING C73 3H7 ? ? SING C82 3H8 ? ? SING C82 4H8 ? ? SING C72 2H7 ? ? SING C62 3H6 ? ? SING C62 4H6 ? ? SING C61 1H6 ? ? SING C61 2H6 ? ? SING C63 5H6 ? ? SING C63 6H6 ? ? SING N2 1HN2 ? ? SING C5 1H5 ? ? SING C5 2H5 ? ? SING C12 H1 ? ? SING C1 H4 ? ? SING C2 H2 ? ? SING C3 H3 ? ? SING C81 1H8 ? ? SING C81 2H8 ? ? SING C2 H5 ? ? SING C3 H6 ? ? 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 $entity_1 'Influenza A' 382835 Viruses . 'Influenzavirus A' 'Influenza A Virus' 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'VASIGH labeling' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . 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 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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' 0.1 . M pH 7.5 . pH pressure 1 . atm temperature 313 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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-13C 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_1_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 27 9 VAL CA C 65.600 0.000 1 2 27 9 VAL CG1 C 22.800 0.000 1 3 27 9 VAL CG2 C 21.500 0.000 1 4 30 12 ALA CB C 19.100 0.000 1 5 31 13 SER CA C 63.800 0.000 1 6 33 15 ILE CG2 C 18.600 0.000 1 7 33 15 ILE CD1 C 12.800 0.000 1 stop_ save_