data_16020 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Magic-Angle-Spinning Solid-State NMR Structure of Influenza A M2 Transmembrane Domain ; _BMRB_accession_number 16020 _BMRB_flat_file_name bmr16020.str _Entry_type new _Submission_date 2008-11-04 _Accession_date 2008-11-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '13C and 15N chemical shifts of DLPC-bound M2(22-46) measured by solid-state NMR.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hong Mei . . 2 Cady Sarah D. . 3 Mishanina Tatiana V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 51 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-02-04 update author 'update ligand saveframe' 2009-02-16 update BMRB 'update entry citation' 2009-02-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Amantadine-Bound M2 Transmembrane Peptide of Influenza A in Lipid Bilayers from Magic-Angle-Spinning Solid-State NMR: the Role of Ser31 in Amantadine Binding' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19061899 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cady Sarah D. . 2 Mishanina Tatiana V. . 3 Hong Mei . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 385 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1127 _Page_last 1141 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citations_2 _Saveframe_category citation _Citation_full . _Citation_title 'Amantadine-induced conformational and dynamical changes of the influenza M2 transmembrane proton channel' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18230730 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cady Sarah D. . 2 Hong Mei . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_name_full . _Journal_volume 105 _Journal_issue 5 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 1483 _Page_last 1488 _Year 2008 _Details . save_ save_citations_3 _Saveframe_category citation _Citation_full . _Citation_title 'Side-Chain Conformation of the M2 Transmembrane Peptide Proton Channel of INfluenza A Virus from 19F Solid-State NMR' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17705425 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Wenbin . . 2 Mani Rajeswari . . 3 Hong Mei . . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_name_full . _Journal_volume 111 _Journal_issue 36 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 10825 _Page_last 10832 _Year 2007 _Details . save_ save_citations_4 _Saveframe_category citation _Citation_full . _Citation_title 'Determination of the Oligomeric Number and Intermolecular Distances of Membrane Protein Assemblies by Anisotropic 1H-Drive Spin Diffusion NMR Spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16734478 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Wenbin . . 2 Hong Mei . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 128 _Journal_issue 22 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 7242 _Page_last 7251 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'M2 Transmembrane Peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'M2 Transmembrane Peptide_1' $M2_Transmembrane_Peptide 'M2 Transmembrane Peptide_2' $M2_Transmembrane_Peptide 'M2 Transmembrane Peptide_3' $M2_Transmembrane_Peptide 'M2 Transmembrane Peptide_4' $M2_Transmembrane_Peptide AMANTADINE $308 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_M2_Transmembrane_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M2_Transmembrane_Peptide _Molecular_mass 2688.241 _Mol_thiol_state 'not present' loop_ _Biological_function 'Proton channel' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; SSDPLVVAASIIGILHLIAW ILDRL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 ASP 4 PRO 5 LEU 6 VAL 7 VAL 8 ALA 9 ALA 10 SER 11 ILE 12 ILE 13 GLY 14 ILE 15 LEU 16 HIS 17 LEU 18 ILE 19 ALA 20 TRP 21 ILE 22 LEU 23 ASP 24 ARG 25 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2KAD "Magic-Angle-Spinning Solid-State Nmr Structure Of Influenza A M2 Transmembrane Domain" 100.00 25 100.00 100.00 4.51e-06 GB AAZ16348 "matrix protein 2, partial [Influenza A virus (A/Duck/Hunan/191/05(H5N1))]" 68.00 38 100.00 100.00 8.87e-01 stop_ save_ ############# # Ligands # ############# save_308 _Saveframe_category ligand _Mol_type non-polymer _Name_common "308 ((3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine)" _BMRB_code . _PDB_code 308 _Molecular_mass 151.249 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 12:14:38 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C10 C10 C . 0 . ? C7 C7 C . 0 . ? C1 C1 C . 0 . ? C8 C8 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C4 C4 C . 0 . ? C9 C9 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? HN1 HN1 H . 0 . ? HN1A HN1A H . 0 . ? H7 H7 H . 0 . ? H7A H7A H . 0 . ? H1 H1 H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H6A H6A H . 0 . ? H4 H4 H . 0 . ? H4A H4A H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H3 H3 H . 0 . ? H2 H2 H . 0 . ? H2A H2A 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 N1 C10 N1 C10 SING C10 C7 C10 C7 SING C10 C8 C10 C8 SING C10 C9 C10 C9 SING C7 C1 C7 C1 SING C1 C6 C1 C6 SING C1 C2 C1 C2 SING C8 C5 C8 C5 SING C5 C6 C5 C6 SING C5 C4 C5 C4 SING C4 C3 C4 C3 SING C9 C3 C9 C3 SING C3 C2 C3 C2 SING N1 HN1 N1 HN1 SING N1 HN1A N1 HN1A SING C7 H7 C7 H7 SING C7 H7A C7 H7A SING C1 H1 C1 H1 SING C8 H8 C8 H8 SING C8 H8A C8 H8A SING C5 H5 C5 H5 SING C6 H6 C6 H6 SING C6 H6A C6 H6A SING C4 H4 C4 H4 SING C4 H4A C4 H4A SING C9 H9 C9 H9 SING C9 H9A C9 H9A SING C3 H3 C3 H3 SING C2 H2 C2 H2 SING C2 H2A C2 H2A 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 $M2_Transmembrane_Peptide 'Influenzavirus A' 197911 Viruses . 'Influenzavirus A' . 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 $M2_Transmembrane_Peptide 'chemical synthesis' . . . . . 'Solid phase peptide synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_M2_Transmembrane_Peptide_sample _Saveframe_category sample _Sample_type liposome _Details 'Solid-State NMR: DLPC:M2TMP:amantadine 15:1:8, 10 mM phosphate buffer, 1 mM EDTA, 0.1 mM NaN3, pH 7.5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $M2_Transmembrane_Peptide . mg 4 6 'Selective U-13C, 15N labeled' $308 . mg 15 25 'natural abundance' DLPC . mg 15 25 'natural abundance' 'sodium phosphate' 10 mM . . 'natural abundance' 'sodium azide' .1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' H2O . mg 20 25 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Topspin _Saveframe_category software _Name Topspin _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version 2005 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'Biopolymer module' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_DQF_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_13C-13C_DQF_COSY _Sample_label $M2_Transmembrane_Peptide_sample save_ save_2D_15N-13C_HETCOR_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_15N-13C_HETCOR _Sample_label $M2_Transmembrane_Peptide_sample save_ save_2D_DARR_3 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_DARR _Sample_label $M2_Transmembrane_Peptide_sample save_ save_2D_INADEQUATE_4 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_INADEQUATE _Sample_label $M2_Transmembrane_Peptide_sample save_ ####################### # Sample conditions # ####################### save_M2_Transmembrane_Peptide_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 243 . 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 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 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 $Topspin stop_ loop_ _Experiment_label 2D_13C-13C_DQF_COSY 2D_15N-13C_HETCOR 2D_DARR 2D_INADEQUATE stop_ loop_ _Sample_label $M2_Transmembrane_Peptide_sample stop_ _Sample_conditions_label $M2_Transmembrane_Peptide_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'M2 Transmembrane Peptide_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 5 LEU C C 178.0 1.0 1 2 1 5 LEU CA C 57.4 0.7 1 3 1 5 LEU CB C 41.1 0.9 1 4 1 5 LEU CD1 C 25.0 1.1 2 5 1 5 LEU CD2 C 22.6 0.9 2 6 1 5 LEU CG C 26.9 0.8 1 7 1 5 LEU N N 117.5 2.8 1 8 2 6 VAL C C 179.8 1.1 1 9 2 6 VAL CA C 65.6 0.9 1 10 2 6 VAL CB C 31.7 0.6 1 11 2 6 VAL CG1 C 22.5 0.7 2 12 2 6 VAL CG2 C 21.2 0.7 2 13 2 6 VAL N N 119.9 1.6 1 14 3 7 VAL C C 178.7 0.9 1 15 3 7 VAL CA C 67.1 0.6 1 16 3 7 VAL CB C 31.4 0.5 1 17 3 7 VAL CG1 C 22.5 0.7 2 18 3 7 VAL CG2 C 20.7 0.8 2 19 3 7 VAL N N 125.9 1.0 1 20 4 8 ALA C C 178.5 0.6 1 21 4 8 ALA CA C 55.2 0.5 1 22 4 8 ALA CB C 18.0 0.8 1 23 4 8 ALA N N 121.7 1.6 1 24 5 9 ALA C C 179.2 1.2 1 25 5 9 ALA CA C 54.5 0.5 1 26 5 9 ALA CB C 18.7 0.5 1 27 5 9 ALA N N 118.7 1.2 1 28 6 10 SER C C 174.8 0.7 1 29 6 10 SER CA C 63.0 0.5 1 30 6 10 SER CB C 61.5 0.8 1 31 6 10 SER N N 121.4 1.0 1 32 8 12 ILE C C 177.7 1.0 1 33 8 12 ILE CA C 64.9 1.0 1 34 8 12 ILE CB C 37.1 0.8 1 35 8 12 ILE CD1 C 13.7 0.9 1 36 8 12 ILE CG1 C 30.0 1.2 1 37 8 12 ILE CG2 C 17.7 1.0 1 38 8 12 ILE N N 119.4 1.3 1 39 9 13 GLY C C 176.7 0.9 1 40 9 13 GLY CA C 46.7 0.7 1 41 9 13 GLY N N 109.7 1.9 1 42 10 14 ILE C C 177.1 0.7 1 43 10 14 ILE CA C 65.5 0.9 1 44 10 14 ILE CB C 37.5 0.9 1 45 10 14 ILE CD1 C 13.3 0.6 1 46 10 14 ILE CG1 C 29.0 0.5 1 47 10 14 ILE CG2 C 17.3 0.7 1 48 10 14 ILE N N 124.6 2.0 1 49 11 15 LEU C C 177.0 0.7 1 50 11 15 LEU CA C 57.5 0.5 1 51 11 15 LEU CB C 41.2 0.6 1 52 11 15 LEU CD1 C 25.5 0.8 2 53 11 15 LEU CD2 C 22.9 0.7 2 54 11 15 LEU CG C 26.4 0.5 1 55 11 15 LEU N N 119.6 1.0 1 56 13 17 LEU C C 177.5 0.9 1 57 13 17 LEU CA C 57.7 0.6 1 58 13 17 LEU CB C 41.3 0.9 1 59 13 17 LEU CD1 C 25.6 1.1 2 60 13 17 LEU CD2 C 22.7 0.7 2 61 13 17 LEU CG C 26.6 1.0 1 62 13 17 LEU N N 117.1 1.2 1 stop_ save_