data_17240 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; INFLUENZA HEMEGGLUTININ FUSION PEPTIDE MUTANT G13A ; _BMRB_accession_number 17240 _BMRB_flat_file_name bmr17240.str _Entry_type original _Submission_date 2010-10-05 _Accession_date 2010-10-05 _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 Lai Alex L. . 2 Tamm Lukas K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-01 update BMRB 'update entry citation' 2010-10-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Shallow Boomerang-shaped Influenza Hemagglutinin G13A Mutant Structure Promotes Leaky Membrane Fusion.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20826788 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lai Alex L. . 2 Tamm Lukas K. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37467 _Page_last 37475 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Influenza HA fusion peptide(G13A)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Influenza HA fusion peptide(G13A)' $Influenza_HA_fusion_peptide_G13A 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_Influenza_HA_fusion_peptide_G13A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Influenza_HA_fusion_peptide_G13A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GLFGAIAGFIENAWEGMIDG GCGKKKK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PHE 4 GLY 5 ALA 6 ILE 7 ALA 8 GLY 9 PHE 10 ILE 11 GLU 12 ASN 13 ALA 14 TRP 15 GLU 16 GLY 17 MET 18 ILE 19 ASP 20 GLY 21 GLY 22 CYS 23 GLY 24 LYS 25 LYS 26 LYS 27 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2L4G "Influenza Haemagglutinin Fusion Peptide Mutant G13a" 100.00 27 100.00 100.00 1.14e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Influenza_HA_fusion_peptide_G13A 'Influenza A virus' 11320 virus . 'Influenzavirus A' . X31 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 $Influenza_HA_fusion_peptide_G13A 'recombinant technology' . Escherichia coli . pET31b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_FP_N15 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Influenza_HA_fusion_peptide_G13A 1 mM [U-15N] DPC 200 mM [U-2H] 'acetic acid' 20 mM [U-2H] DTT 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_FP _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Influenza_HA_fusion_peptide_G13A 2 mM [U-15N] DPC 200 mM [U-2H] 'acetic acid' 20 mM [U-2H] DTT 5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ 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_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $FP save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $FP save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $FP_N15 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $FP_N15 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH pressure 1 . atm temperature 303 . 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 H 1 'methyl protons' ppm 0 external direct . . . 1.0 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 TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $FP stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Influenza HA fusion peptide(G13A)' _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 GLY HA2 H 3.936 0.000 1 2 1 1 GLY HA3 H 3.936 0.000 1 3 2 2 LEU H H 9.317 0.003 1 4 2 2 LEU HA H 4.120 0.002 1 5 2 2 LEU HB2 H 1.710 0.001 1 6 2 2 LEU HB3 H 1.564 0.003 1 7 2 2 LEU HD1 H 0.942 0.000 2 8 2 2 LEU HD2 H 0.854 0.002 2 9 3 3 PHE H H 8.989 0.002 1 10 3 3 PHE HA H 4.218 0.005 1 11 3 3 PHE HB2 H 3.133 0.003 1 12 3 3 PHE HB3 H 3.214 0.002 1 13 3 3 PHE HD1 H 7.257 0.001 3 14 3 3 PHE HD2 H 7.257 0.001 3 15 4 4 GLY H H 8.514 0.002 1 16 4 4 GLY HA2 H 4.019 0.002 1 17 4 4 GLY HA3 H 3.753 0.010 1 18 5 5 ALA H H 8.184 0.002 1 19 5 5 ALA HA H 4.273 0.006 1 20 5 5 ALA HB H 1.559 0.002 1 21 6 6 ILE H H 8.221 0.010 1 22 6 6 ILE HA H 3.771 0.003 1 23 6 6 ILE HB H 1.987 0.003 1 24 6 6 ILE HD1 H 0.844 0.002 1 25 6 6 ILE HG12 H 1.063 0.000 2 26 6 6 ILE HG13 H 1.063 0.000 2 27 6 6 ILE HG2 H 0.946 0.000 1 28 7 7 ALA H H 8.620 0.004 1 29 7 7 ALA HA H 3.903 0.002 1 30 7 7 ALA HB H 1.341 0.002 1 31 8 8 GLY H H 8.242 0.004 1 32 8 8 GLY HA2 H 3.867 0.000 1 33 8 8 GLY HA3 H 3.914 0.000 1 34 9 9 PHE H H 7.927 0.002 1 35 9 9 PHE HA H 4.409 0.001 1 36 9 9 PHE HB2 H 3.314 0.002 1 37 9 9 PHE HB3 H 3.314 0.002 1 38 9 9 PHE HD1 H 7.257 0.000 3 39 9 9 PHE HD2 H 7.257 0.000 3 40 10 10 ILE H H 8.412 0.003 1 41 10 10 ILE HA H 3.623 0.003 1 42 10 10 ILE HB H 1.994 0.000 1 43 10 10 ILE HD1 H 0.887 0.001 1 44 10 10 ILE HG12 H 0.952 0.000 1 45 10 10 ILE HG13 H 0.952 0.000 1 46 11 11 GLU H H 8.603 0.003 1 47 11 11 GLU HA H 3.977 0.001 1 48 11 11 GLU HB2 H 2.066 0.003 1 49 11 11 GLU HB3 H 2.185 0.002 1 50 11 11 GLU HG2 H 2.393 0.000 1 51 11 11 GLU HG3 H 2.558 0.003 1 52 12 12 ASN H H 8.035 0.001 1 53 12 12 ASN HA H 4.459 0.000 1 54 12 12 ASN HB2 H 2.866 0.002 1 55 12 12 ASN HB3 H 2.732 0.004 1 56 12 12 ASN HD21 H 7.707 0.001 1 57 12 12 ASN HD22 H 6.848 0.003 1 58 13 13 ALA H H 8.132 0.002 1 59 13 13 ALA HA H 4.072 0.003 1 60 13 13 ALA HB H 1.292 0.003 1 61 14 14 TRP H H 8.551 0.003 1 62 14 14 TRP HA H 4.343 0.005 1 63 14 14 TRP HD1 H 7.160 0.003 1 64 14 14 TRP HE1 H 10.459 0.031 1 65 14 14 TRP HE3 H 7.603 0.002 1 66 14 14 TRP HH2 H 7.071 0.010 1 67 14 14 TRP HZ2 H 7.442 0.004 1 68 14 14 TRP HZ3 H 6.932 0.004 1 69 15 15 GLU H H 8.233 0.001 1 70 15 15 GLU HA H 4.459 0.000 1 71 15 15 GLU HB2 H 2.123 0.001 1 72 15 15 GLU HB3 H 2.123 0.001 1 73 15 15 GLU HG2 H 2.441 0.007 1 74 15 15 GLU HG3 H 2.569 0.000 1 75 16 16 GLY H H 7.966 0.003 1 76 16 16 GLY HA2 H 3.850 0.002 1 77 16 16 GLY HA3 H 3.931 0.000 1 78 17 17 MET H H 7.838 0.003 1 79 17 17 MET HA H 4.336 0.000 1 80 17 17 MET HB2 H 1.999 0.008 2 81 17 17 MET HB3 H 2.043 0.005 2 82 17 17 MET HG2 H 2.508 0.000 1 83 17 17 MET HG3 H 2.575 0.002 1 84 18 18 ILE H H 7.685 0.003 1 85 18 18 ILE HA H 3.979 0.001 1 86 18 18 ILE HB H 1.693 0.004 1 87 18 18 ILE HD1 H 0.599 0.003 1 88 18 18 ILE HG12 H 1.095 0.001 2 89 18 18 ILE HG13 H 0.979 0.001 2 90 18 18 ILE HG2 H 0.644 0.000 1 91 19 19 ASP H H 8.114 0.002 1 92 19 19 ASP HA H 4.570 0.004 1 93 19 19 ASP HB2 H 2.687 0.000 2 94 19 19 ASP HB3 H 2.739 0.000 2 95 20 20 GLY H H 8.185 0.000 1 96 20 20 GLY HA2 H 3.958 0.001 1 97 20 20 GLY HA3 H 3.958 0.001 1 stop_ save_