data_16595 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIV Fusion Peptide in Cholesterol-Rich Membranes ; _BMRB_accession_number 16595 _BMRB_flat_file_name bmr16595.str _Entry_type new _Submission_date 2009-11-02 _Accession_date 2009-11-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'HIV Fusion Peptide in Membranes Similar to Those of Host Cells of HIV' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weliky David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-24 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16597 'Membrane-Associated Influenza Virus Fusion Peptide' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solid-state NMR Spectroscopy of human immunodeficiency virus fusion peptides associated with host-cell-like membranes: 2D correlation spectra and distance measurements support a fully extended conformation and models for specific antiparallel strand registries' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18370385 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qiang Wei . . 2 Bodner Michele L. . 3 Weliky David P. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 130 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5459 _Page_last 5471 _Year 2008 _Details . loop_ _Keyword fusion peptice HIV membrane stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HIV Fusion Peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HIV Fusion Peptide' $HIV_Fusion_Peptide 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_HIV_Fusion_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIV_Fusion_Peptide _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; AVGIGALFLGFLGAAGSAMG ARSCKKKKKKW ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 VAL 3 GLY 4 ILE 5 GLY 6 ALA 7 LEU 8 PHE 9 LEU 10 GLY 11 PHE 12 LEU 13 GLY 14 ALA 15 ALA 16 GLY 17 SER 18 ALA 19 MET 20 GLY 21 ALA 22 ARG 23 SER 24 CYS 25 LYS 26 LYS 27 LYS 28 LYS 29 LYS 30 LYS 31 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 GB AAB68317 "envelope glycoprotein, partial [Human immunodeficiency virus 1]" 54.84 433 100.00 100.00 3.93e-01 GB AAB68318 "envelope glycoprotein, partial [Human immunodeficiency virus 1]" 54.84 434 100.00 100.00 3.94e-01 GB AAB68319 "envelope glycoprotein, partial [Human immunodeficiency virus 1]" 54.84 416 100.00 100.00 7.36e-01 GB AAB68320 "envelope glycoprotein, partial [Human immunodeficiency virus 1]" 54.84 416 100.00 100.00 6.51e-01 GB AAB68321 "envelope glycoprotein, partial [Human immunodeficiency virus 1]" 54.84 433 100.00 100.00 3.93e-01 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIV_Fusion_Peptide HIV 12721 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 $HIV_Fusion_Peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type membrane _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV_Fusion_Peptide 20 mM '[U-99% 13C; U-99% 15N]' Membrane 750 mM 'natural abundance' HEPES 5 mM 'natural abundance' 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' . . 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Infinity Plus' _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C-13C_spin_diffusion_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C spin diffusion' _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 223 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 3 . mM 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 adamantane C 13 'methylene carbon' ppm 40.5 external direct . . . 1.0000 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 13C-13C spin diffusion' 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 'HIV Fusion Peptide' _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 ALA C C 173.5 0.5 1 2 1 1 ALA CA C 52.0 0.5 1 3 1 1 ALA CB C 21.3 0.5 1 4 2 2 VAL C C 174.7 0.5 1 5 2 2 VAL CA C 60.5 0.5 1 6 2 2 VAL CB C 36.2 0.5 1 7 2 2 VAL CG1 C 22.3 0.5 2 8 2 2 VAL CG2 C 22.3 0.5 2 9 3 3 GLY C C 171.5 0.5 1 10 3 3 GLY CA C 45.5 0.5 1 11 4 4 ILE C C 174.5 0.5 1 12 4 4 ILE CA C 59.6 0.5 1 13 4 4 ILE CB C 42.9 0.5 1 14 4 4 ILE CD1 C 15.8 0.5 1 15 4 4 ILE CG1 C 28.7 0.5 1 16 4 4 ILE CG2 C 18.8 0.5 1 17 5 5 GLY C C 170.3 0.5 1 18 5 5 GLY CA C 45.6 0.5 1 19 6 6 ALA C C 174.2 0.5 1 20 6 6 ALA CA C 51.0 0.5 1 21 6 6 ALA CB C 23.9 0.5 1 22 7 7 LEU C C 174.2 0.5 1 23 7 7 LEU CA C 53.8 0.5 1 24 7 7 LEU CB C 47.5 0.5 1 25 7 7 LEU CD1 C 24.4 0.5 2 26 7 7 LEU CD2 C 24.4 0.5 2 27 7 7 LEU CG C 27.8 0.5 1 28 8 8 PHE C C 173.8 0.5 1 29 8 8 PHE CA C 56.0 0.5 1 30 8 8 PHE CB C 44.3 0.5 1 31 8 8 PHE CD1 C 131.1 0.5 3 32 8 8 PHE CD2 C 131.1 0.5 3 33 8 8 PHE CE1 C 131.1 0.5 3 34 8 8 PHE CE2 C 131.1 0.5 3 35 8 8 PHE CG C 139.7 0.5 1 36 8 8 PHE CZ C 131.1 0.5 1 37 9 9 LEU C C 174.7 0.5 1 38 9 9 LEU CA C 53.6 0.5 1 39 9 9 LEU CB C 47.1 0.5 1 40 9 9 LEU CD1 C 24.9 0.5 2 41 9 9 LEU CD2 C 24.9 0.5 2 42 9 9 LEU CG C 27.6 0.5 1 43 10 10 GLY C C 170.7 0.5 1 44 10 10 GLY CA C 44.8 0.5 1 45 11 11 PHE C C 173.3 0.5 1 46 11 11 PHE CA C 56.5 0.5 1 47 11 11 PHE CB C 44.6 0.5 1 48 11 11 PHE CD1 C 131.2 0.5 3 49 11 11 PHE CD2 C 131.2 0.5 3 50 11 11 PHE CE1 C 131.2 0.5 3 51 11 11 PHE CE2 C 131.2 0.5 3 52 11 11 PHE CG C 140.0 0.5 1 53 11 11 PHE CZ C 131.2 0.5 1 54 12 12 LEU C C 174.4 0.5 1 55 12 12 LEU CA C 53.7 0.5 1 56 12 12 LEU CB C 47.1 0.5 1 57 12 12 LEU CG C 27.6 0.5 1 58 13 13 GLY C C 171.4 0.5 1 59 13 13 GLY CA C 45.6 0.5 1 60 14 14 ALA C C 174.9 0.5 1 61 14 14 ALA CA C 51.8 0.5 1 62 14 14 ALA CB C 24.3 0.5 1 63 15 15 ALA C C 175.6 0.5 1 64 15 15 ALA CA C 52.0 0.5 1 65 15 15 ALA CB C 24.6 0.5 1 66 16 16 GLY C C 172.4 0.5 1 67 16 16 GLY CA C 45.5 0.5 1 68 21 21 ALA C C 176.7 0.5 1 69 21 21 ALA CA C 52.3 0.5 1 70 21 21 ALA CB C 18.9 0.5 1 stop_ save_