data_19902 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the reovirus p15 fusion-associated small transmembrane (FAST) protein fusion-inducing lipid packing sensor (FLiPS) motif in dodecyl phosphocholine (DPC) micelles ; _BMRB_accession_number 19902 _BMRB_flat_file_name bmr19902.str _Entry_type original _Submission_date 2014-04-09 _Accession_date 2014-04-09 _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 Sarker Muzaddid . . 2 Duncan Roy . . 3 Read Jolene . . 4 Rainey Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 104 "13C chemical shifts" 39 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Novel helix-loop-helix fusion-inducing lipid packing sensor (FLiPS) for cell-cell fusion' _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 Read Jolene . . 2 Clancy Eileen . . 3 Sarker Muzaddid . . 4 Langelaan David . . 5 Rainey Jan . . 6 Duncan Roy . . 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 'P15 FLiPS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 1941.335 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; XLGLLSYGAGVASLPLLNVI A ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 LEU 3 2 GLY 4 3 LEU 5 4 LEU 6 5 SER 7 6 TYR 8 7 GLY 9 8 ALA 10 9 GLY 11 10 VAL 12 11 ALA 13 12 SER 14 13 LEU 15 14 PRO 16 15 LEU 17 16 LEU 18 17 ASN 19 18 VAL 20 19 ILE 21 20 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 2MNS "Solution Nmr Structure Of The Reovirus P15 Fusion-associated Small Transmembrane (fast) Protein Fusion-inducing Lipid Packing S" 95.24 22 100.00 100.00 3.35e-02 GB AAL01373 "membrane fusion protein p15 [Baboon orthoreovirus]" 95.24 140 100.00 100.00 1.94e-02 REF YP_004769555 "membrane fusion protein p15 [Baboon orthoreovirus]" 95.24 140 100.00 100.00 1.94e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ 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 . . . . . . 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 1 mM 'natural abundance' DPC 150 mM 'natural abundance' DSS 0.5 mM 'natural abundance' 'sodium azide' 0.2 mM 'natural abundance' 'sodium acetate' 20 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.34 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task validation stop_ _Details . save_ save_UCSF_CHIMERA _Saveframe_category software _Name UCSF_CHIMERA _Version 1.8 loop_ _Vendor _Address _Electronic_address NIH . . stop_ loop_ _Task 'structure viewing' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'ensemble viewing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 310 . K pH 5 . pH pressure 1 . atm 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 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 internal 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_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 _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 2 LEU H H 8.560 0.003 1 2 1 2 LEU HA H 4.089 0.004 1 3 1 2 LEU HB2 H 1.708 0.003 2 4 1 2 LEU HB3 H 1.731 0.003 2 5 1 2 LEU HG H 1.587 0.002 1 6 1 2 LEU HD1 H 0.950 0.003 2 7 1 2 LEU HD2 H 0.890 0.002 2 8 1 2 LEU CA C 54.3 0.2 1 9 1 2 LEU CB C 39.4 0.2 1 10 1 2 LEU N N 126.3 0.3 1 11 2 3 GLY H H 8.774 0.003 1 12 2 3 GLY HA2 H 3.912 0.003 2 13 2 3 GLY HA3 H 3.912 0.003 2 14 2 3 GLY CA C 43.6 0.2 1 15 2 3 GLY N N 107.6 0.3 1 16 3 4 LEU H H 8.093 0.003 1 17 3 4 LEU HA H 4.211 0.004 1 18 3 4 LEU HB2 H 1.594 0.004 2 19 3 4 LEU HB3 H 1.827 0.005 2 20 3 4 LEU HG H 1.741 0.005 1 21 3 4 LEU HD1 H 0.946 0.004 2 22 3 4 LEU HD2 H 0.881 0.004 2 23 3 4 LEU CA C 54.2 0.2 1 24 3 4 LEU CB C 39.6 0.2 1 25 3 4 LEU N N 121.4 0.3 1 26 4 5 LEU H H 7.923 0.004 1 27 4 5 LEU HA H 4.166 0.005 1 28 4 5 LEU HB2 H 1.607 0.002 2 29 4 5 LEU HB3 H 1.802 0.005 2 30 4 5 LEU HG H 1.705 0.001 1 31 4 5 LEU HD1 H 0.948 0.001 2 32 4 5 LEU HD2 H 0.873 0.003 2 33 4 5 LEU CA C 54.0 0.2 1 34 4 5 LEU CB C 39.0 0.2 1 35 4 5 LEU N N 117.3 0.3 1 36 5 6 SER H H 7.884 0.003 1 37 5 6 SER HA H 4.262 0.004 1 38 5 6 SER HB2 H 3.829 0.003 2 39 5 6 SER HB3 H 3.829 0.003 2 40 5 6 SER CA C 57.3 0.2 1 41 5 6 SER CB C 60.7 0.2 1 42 5 6 SER N N 113.9 0.3 1 43 6 7 TYR H H 7.888 0.004 1 44 6 7 TYR HA H 4.393 0.005 1 45 6 7 TYR HB2 H 3.063 0.003 2 46 6 7 TYR HB3 H 3.063 0.003 2 47 6 7 TYR HD1 H 7.120 0.004 3 48 6 7 TYR HD2 H 7.120 0.004 3 49 6 7 TYR HE1 H 6.786 0.004 3 50 6 7 TYR HE2 H 6.786 0.004 3 51 6 7 TYR CA C 57.2 0.2 1 52 6 7 TYR CB C 36.0 0.2 1 53 6 7 TYR N N 121.3 0.3 1 54 7 8 GLY H H 8.291 0.003 1 55 7 8 GLY HA2 H 3.752 0.005 2 56 7 8 GLY HA3 H 3.836 0.007 2 57 7 8 GLY CA C 43.6 0.2 1 58 7 8 GLY N N 107.1 0.3 1 59 8 9 ALA H H 7.976 0.004 1 60 8 9 ALA HA H 4.179 0.003 1 61 8 9 ALA HB H 1.429 0.003 1 62 8 9 ALA CA C 51.2 0.2 1 63 8 9 ALA CB C 16.3 0.2 1 64 8 9 ALA N N 122.5 0.3 1 65 9 10 GLY H H 8.243 0.004 1 66 9 10 GLY HA2 H 3.933 0.005 2 67 9 10 GLY HA3 H 3.933 0.005 2 68 9 10 GLY CA C 43.5 0.2 1 69 9 10 GLY N N 106.3 0.3 1 70 10 11 VAL H H 7.880 0.003 1 71 10 11 VAL HA H 3.963 0.002 1 72 10 11 VAL HB H 2.168 0.003 1 73 10 11 VAL HG1 H 0.957 0.002 2 74 10 11 VAL HG2 H 0.957 0.002 2 75 10 11 VAL CA C 61.3 0.2 1 76 10 11 VAL CB C 29.6 0.2 1 77 10 11 VAL N N 118.9 0.3 1 78 11 12 ALA H H 8.001 0.003 1 79 11 12 ALA HA H 4.208 0.003 1 80 11 12 ALA HB H 1.416 0.005 1 81 11 12 ALA CA C 50.7 0.2 1 82 11 12 ALA CB C 16.4 0.2 1 83 11 12 ALA N N 121.9 0.3 1 84 12 13 SER H H 7.712 0.003 1 85 12 13 SER HA H 4.403 0.002 1 86 12 13 SER HB2 H 3.903 0.003 2 87 12 13 SER HB3 H 3.903 0.003 2 88 12 13 SER CA C 56.1 0.2 1 89 12 13 SER CB C 61.4 0.2 1 90 12 13 SER N N 111.6 0.3 1 91 13 14 LEU H H 7.875 0.004 1 92 13 14 LEU HA H 4.488 0.004 1 93 13 14 LEU HB2 H 1.540 0.005 2 94 13 14 LEU HB3 H 1.811 0.003 2 95 13 14 LEU HD1 H 0.956 0.004 2 96 13 14 LEU HD2 H 0.909 0.003 2 97 13 14 LEU CA C 52.5 0.2 1 98 13 14 LEU CB C 38.9 0.2 1 99 13 14 LEU N N 123.3 0.3 1 100 14 15 PRO HA H 4.462 0.004 1 101 14 15 PRO HB2 H 1.943 0.004 2 102 14 15 PRO HB3 H 2.286 0.005 2 103 14 15 PRO HG2 H 2.025 0.003 2 104 14 15 PRO HG3 H 2.054 0.005 2 105 14 15 PRO HD2 H 3.653 0.003 2 106 14 15 PRO HD3 H 3.854 0.005 2 107 14 15 PRO CA C 61.9 0.2 1 108 14 15 PRO CB C 28.5 0.2 1 109 14 15 PRO CG C 25.2 0.2 1 110 14 15 PRO CD C 47.8 0.2 1 111 15 16 LEU H H 7.910 0.003 1 112 15 16 LEU HA H 4.079 0.003 1 113 15 16 LEU HB2 H 1.599 0.004 2 114 15 16 LEU HB3 H 1.786 0.007 2 115 15 16 LEU HG H 1.685 0.004 1 116 15 16 LEU HD1 H 0.941 0.003 2 117 15 16 LEU HD2 H 0.885 0.005 2 118 15 16 LEU CA C 54.8 0.2 1 119 15 16 LEU CB C 39.5 0.2 1 120 15 16 LEU N N 117.9 0.3 1 121 16 17 LEU H H 8.114 0.002 1 122 16 17 LEU HA H 4.050 0.005 1 123 16 17 LEU HB2 H 1.621 0.004 2 124 16 17 LEU HB3 H 1.767 0.008 2 125 16 17 LEU HD1 H 0.941 0.003 2 126 16 17 LEU HD2 H 0.862 0.005 2 127 16 17 LEU CA C 54.6 0.2 1 128 16 17 LEU CB C 38.9 0.2 1 129 16 17 LEU N N 118.3 0.3 1 130 17 18 ASN H H 8.068 0.004 1 131 17 18 ASN HA H 4.450 0.004 1 132 17 18 ASN HB2 H 2.828 0.006 2 133 17 18 ASN HB3 H 2.828 0.006 2 134 17 18 ASN HD21 H 7.525 0.003 2 135 17 18 ASN HD22 H 6.799 0.002 2 136 17 18 ASN CA C 52.9 0.2 1 137 17 18 ASN CB C 35.8 0.2 1 138 17 18 ASN N N 116.1 0.3 1 139 17 18 ASN ND2 N 111.7 0.3 1 140 18 19 VAL H H 7.629 0.004 1 141 18 19 VAL HA H 3.920 0.002 1 142 18 19 VAL HB H 2.248 0.005 1 143 18 19 VAL HG1 H 1.052 0.003 2 144 18 19 VAL HG2 H 0.965 0.002 2 145 18 19 VAL CA C 61.9 0.2 1 146 18 19 VAL CB C 29.5 0.2 1 147 18 19 VAL N N 117.7 0.3 1 148 19 20 ILE H H 7.531 0.003 1 149 19 20 ILE HA H 3.990 0.004 1 150 19 20 ILE HB H 1.933 0.004 1 151 19 20 ILE HG12 H 1.234 0.005 2 152 19 20 ILE HG13 H 1.601 0.004 2 153 19 20 ILE HG2 H 0.923 0.004 1 154 19 20 ILE HD1 H 0.843 0.006 1 155 19 20 ILE CA C 60.1 0.2 1 156 19 20 ILE CB C 36.0 0.2 1 157 19 20 ILE N N 116.7 0.3 1 158 20 21 ALA H H 7.823 0.004 1 159 20 21 ALA HA H 4.233 0.005 1 160 20 21 ALA HB H 1.401 0.004 1 161 20 21 ALA CA C 49.9 0.2 1 162 20 21 ALA CB C 17.1 0.2 1 163 20 21 ALA N N 121.8 0.3 1 stop_ save_