data_21019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure, localization and vesicle fusion of Chikungunya Virus Fusion Peptide ; _BMRB_accession_number 21019 _BMRB_flat_file_name bmr21019.str _Entry_type new _Submission_date 2012-07-01 _Accession_date 2012-07-30 _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 Mohanram Harini . . 2 Bhattacharjya Surajit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-26 update BMRB 'update entry citation' 2012-11-02 original author 'original release; coordinate file annotated by PDBj' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure, Localization and Vesicle fusion of Chikungunya Virus Fusion Peptide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22978677 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mohanram Harini . . 2 Nip Alyssa . . 3 Domadia Prerna N . 4 Bhunia Anirban . . 5 Bhattacharjya Surajit . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 51 _Journal_issue . _Journal_ASTM BICHAW _Journal_ISSN 0006-2960 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7863 _Page_last 7872 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Chikungunya Virus Fusion Peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Chikungunya Virus Fusion Peptide' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2074.323 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence VYPFMWGGAYCFCDAENT loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 VAL 2 2 TYR 3 3 PRO 4 4 PHE 5 5 MET 6 6 TRP 7 7 GLY 8 8 GLY 9 9 ALA 10 10 TYR 11 11 CYS 12 12 PHE 13 13 CYS 14 14 ASP 15 15 ALA 16 16 GLU 17 17 ASN 18 18 THR 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 2RSW "Nmr Structure, Localization And Vesicle Fusion Of Chikungunya Virus Fusion Peptide" 100.00 18 100.00 100.00 4.18e-04 PDB 2XFB "The Chikungunya E1 E2 Envelope Glycoprotein Complex Fit Into The Sindbis Virus Cryo-em Map" 100.00 391 100.00 100.00 4.46e-04 PDB 2XFC "The Chikungunya E1 E2 Envelope Glycoprotein Complex Fit Into The Semliki Forest Virus Cryo-em Map" 100.00 439 100.00 100.00 4.08e-04 PDB 3J2W "Electron Cryo-microscopy Of Chikungunya Virus" 100.00 393 100.00 100.00 4.23e-04 PDB 3N40 "Crystal Structure Of The Immature Envelope Glycoprotein Complex Of Chikungunya Virus" 100.00 393 100.00 100.00 4.61e-04 PDB 3N41 "Crystal Structure Of The Mature Envelope Glycoprotein Complex (Spontaneous Cleavage) Of Chikungunya Virus." 100.00 473 100.00 100.00 6.41e-04 PDB 3N42 "Crystal Structures Of The Mature Envelope Glycoprotein Complex (Furin Cleavage) Of Chikungunya Virus." 100.00 473 100.00 100.00 6.41e-04 PDB 3N43 "Crystal Structures Of The Mature Envelope Glycoprotein Complex (Trypsin Cleavage) Of Chikungunya Virus." 100.00 473 100.00 100.00 6.41e-04 PDB 3N44 "Crystal Structure Of The Mature Envelope Glycoprotein Complex (Trypsin Cleavage; Osmium Soak) Of Chikungunya Virus" 100.00 473 100.00 100.00 6.41e-04 DBJ BAH97931 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.15e-05 DBJ BAH97933 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 DBJ BAP74189 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.35e-05 DBJ BAP74190 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.35e-05 DBJ BAP74191 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.35e-05 EMBL CAJ90470 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 EMBL CAJ90473 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 EMBL CAJ90476 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 EMBL CAJ90479 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 EMBL CAJ90481 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 GB AAA46785 "O'Nyong-nyong polyprotein B [O'nyong-nyong virus]" 100.00 1247 100.00 100.00 4.86e-05 GB AAC97205 "structural polyprotein [O'nyong-nyong virus]" 100.00 1247 100.00 100.00 4.95e-05 GB AAC97207 "structural polyprotein [Igbo Ora virus]" 100.00 1247 100.00 100.00 4.95e-05 GB AAD14559 "structural polyprotein [Venezuelan equine encephalitis virus]" 100.00 1254 100.00 100.00 6.11e-05 GB AAM10747 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 REF NP_041255 "hypothetical protein [O'nyong-nyong virus]" 100.00 1247 100.00 100.00 4.86e-05 REF NP_690589 "structural polyprotein [Chikungunya virus]" 100.00 1248 100.00 100.00 5.55e-05 REF NP_740711 "E1 protein [O'nyong-nyong virus]" 100.00 439 100.00 100.00 1.29e-04 SP O90369 "RecName: Full=Structural polyprotein; AltName: Full=p130; Contains: RecName: Full=Capsid protein; AltName: Full=Coat protein; S" 100.00 1247 100.00 100.00 4.95e-05 SP O90371 "RecName: Full=Structural polyprotein; AltName: Full=p130; Contains: RecName: Full=Capsid protein; AltName: Full=Coat protein; S" 100.00 1247 100.00 100.00 4.95e-05 SP P22056 "RecName: Full=Structural polyprotein; AltName: Full=p130; Contains: RecName: Full=Capsid protein; AltName: Full=Coat protein; S" 100.00 1247 100.00 100.00 4.86e-05 SP Q5XXP3 "RecName: Full=Structural polyprotein; AltName: Full=p130; Contains: RecName: Full=Capsid protein; AltName: Full=Coat protein; S" 100.00 1248 100.00 100.00 5.66e-05 SP Q8JUX5 "RecName: Full=Structural polyprotein; AltName: Full=p130; Contains: RecName: Full=Capsid protein; AltName: Full=Coat protein; S" 100.00 1248 100.00 100.00 5.55e-05 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 . . . . . . 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 'recombinant technology' . . . . . 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 55.56 M . H2O 90 % 'natural abundance' D2O 10 % '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' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 . pH temperature 310 . 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 water H 1 protons ppm . internal 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 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 'Chikungunya Virus 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 VAL HA H 3.941 0.020 1 2 1 1 VAL HG1 H 1.069 0.020 2 3 1 1 VAL HG2 H 0.952 0.020 2 4 2 2 TYR H H 8.578 0.020 1 5 2 2 TYR HA H 4.730 0.020 1 6 2 2 TYR HB2 H 2.823 0.020 2 7 3 3 PRO HB3 H 2.279 0.020 2 8 3 3 PRO HD2 H 3.756 0.020 2 9 4 4 PHE H H 7.404 0.020 1 10 4 4 PHE HA H 4.503 0.020 1 11 4 4 PHE HB2 H 3.007 0.020 2 12 5 5 MET H H 8.021 0.020 1 13 5 5 MET HA H 4.407 0.020 1 14 5 5 MET HB2 H 1.866 0.020 2 15 5 5 MET HB3 H 1.945 0.020 2 16 5 5 MET HG2 H 2.311 0.020 2 17 6 6 TRP H H 7.834 0.020 1 18 6 6 TRP HA H 4.667 0.020 1 19 6 6 TRP HB2 H 3.312 0.020 2 20 6 6 TRP HB3 H 3.222 0.020 2 21 7 7 GLY H H 8.283 0.020 1 22 7 7 GLY HA2 H 3.859 0.020 1 23 7 7 GLY HA3 H 3.859 0.020 1 24 8 8 GLY H H 7.951 0.020 1 25 8 8 GLY HA2 H 3.787 0.020 1 26 8 8 GLY HA3 H 3.787 0.020 1 27 9 9 ALA H H 8.026 0.020 1 28 9 9 ALA HA H 4.177 0.020 1 29 9 9 ALA HB H 1.256 0.020 2 30 10 10 TYR H H 7.965 0.020 1 31 10 10 TYR HA H 4.415 0.020 1 32 10 10 TYR HB2 H 2.983 0.020 2 33 10 10 TYR HB3 H 2.879 0.020 2 34 11 11 CYS H H 7.845 0.020 1 35 11 11 CYS HA H 4.327 0.020 1 36 11 11 CYS HB2 H 2.736 0.020 2 37 12 12 PHE H H 8.087 0.020 1 38 12 12 PHE HA H 4.579 0.020 1 39 12 12 PHE HB2 H 3.185 0.020 2 40 12 12 PHE HB3 H 3.039 0.020 2 41 13 13 CYS H H 8.056 0.020 1 42 13 13 CYS HA H 4.451 0.020 1 43 13 13 CYS HB2 H 2.880 0.020 2 44 14 14 ASP H H 8.361 0.020 1 45 14 14 ASP HA H 4.594 0.020 1 46 14 14 ASP HB2 H 2.641 0.020 2 47 14 14 ASP HB3 H 2.748 0.020 2 48 15 15 ALA H H 8.152 0.020 1 49 15 15 ALA HA H 4.256 0.020 1 50 15 15 ALA HB H 1.352 0.020 2 51 16 16 GLU H H 8.229 0.020 1 52 16 16 GLU HA H 4.263 0.020 1 53 16 16 GLU HB2 H 1.935 0.020 2 54 16 16 GLU HB3 H 2.074 0.020 2 55 16 16 GLU HG2 H 2.325 0.020 2 56 17 17 ASN H H 8.295 0.020 1 57 17 17 ASN HA H 4.755 0.020 1 58 17 17 ASN HB2 H 2.712 0.020 2 59 17 17 ASN HB3 H 2.837 0.020 2 60 18 18 THR H H 7.682 0.020 1 61 18 18 THR HA H 4.141 0.020 1 stop_ save_