data_18658 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of peptide a2N(1-17) from Mus musculus V-ATPase ; _BMRB_accession_number 18658 _BMRB_flat_file_name bmr18658.str _Entry_type original _Submission_date 2012-08-14 _Accession_date 2012-08-14 _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 Dip 'Phat Vinh' . . 2 Gruber Gerhard . . 3 Marshansky Vladimir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-25 update BMRB 'update entry citation' 2013-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The N Termini of a-Subunit Isoforms Are Involved in Signaling between Vacuolar H+-ATPase (V-ATPase) and Cytohesin-2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23288846 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hosokawa Hiroyuki . . 2 Dip 'Phat Vinh' . . 3 Merkulova Maria . . 4 Bakulina Anastasia . . 5 Zhuang Zhenjie . . 6 Khatri Ashok . . 7 Jian Xiaoying . . 8 Keating Shawn M. . 9 Bueler Stephanie A. . 10 Rubinstein John L. . 11 Randazzo Paul A. . 12 Ausiello Dennis A. . 13 Gruber Gerhard . . 14 Marshansky Vladimir . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5896 _Page_last 5913 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'peptide a2N(1-17) from Mus musculus V-ATPase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'peptide a2N(1-17) from Mus musculus V-ATPase' $a2N(1-17) 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_a2N(1-17) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common a2N(1-17) _Molecular_mass 1934.332 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence MGSLFRSESMCLAQLFL loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 LEU 5 PHE 6 ARG 7 SER 8 GLU 9 SER 10 MET 11 CYS 12 LEU 13 ALA 14 GLN 15 LEU 16 PHE 17 LEU 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 2LX4 "Nmr Solution Structure Of Peptide A2n(1-17) From Mus Musculus V-atpase" 100.00 17 100.00 100.00 1.96e-01 DBJ BAA93007 "a2 subunit of vacuolar-adenosine triphosphatase [Mus musculus]" 100.00 856 100.00 100.00 6.70e-01 DBJ BAE33017 "unnamed protein product [Mus musculus]" 100.00 856 100.00 100.00 6.70e-01 EMBL CAA38968 "unnamed protein product [Mus musculus]" 100.00 855 100.00 100.00 6.76e-01 GB AAA39336 "immune suppressor [Mus musculus]" 100.00 855 100.00 100.00 6.76e-01 GB AAF59921 "vacuolar proton-translocating ATPase 100 kDa subunit isoform a2 [Mus musculus]" 100.00 856 100.00 100.00 6.70e-01 GB AAI08992 "ATPase, H+ transporting, lysosomal V0 subunit A2 [Mus musculus]" 100.00 856 100.00 100.00 6.70e-01 GB AAI08993 "ATPase, H+ transporting, lysosomal V0 subunit A2 [Mus musculus]" 100.00 856 100.00 100.00 6.70e-01 GB AAI12906 "ATPase, H+ transporting, lysosomal V0 subunit A2 [Mus musculus]" 100.00 856 100.00 100.00 6.70e-01 REF NP_035726 "V-type proton ATPase 116 kDa subunit a isoform 2 [Mus musculus]" 100.00 856 100.00 100.00 6.70e-01 REF NP_446227 "V-type proton ATPase 116 kDa subunit a isoform 2 [Rattus norvegicus]" 100.00 856 100.00 100.00 6.83e-01 REF XP_003420372 "PREDICTED: V-type proton ATPase 116 kDa subunit a isoform 2 [Loxodonta africana]" 100.00 855 100.00 100.00 5.98e-01 REF XP_004385053 "PREDICTED: V-type proton ATPase 116 kDa subunit a isoform 2 [Trichechus manatus latirostris]" 100.00 855 100.00 100.00 5.71e-01 REF XP_004668552 "PREDICTED: V-type proton ATPase 116 kDa subunit a isoform 2 [Jaculus jaculus]" 100.00 856 100.00 100.00 6.58e-01 SP P15920 "RecName: Full=V-type proton ATPase 116 kDa subunit a isoform 2; Short=V-ATPase 116 kDa isoform a2; AltName: Full=Immune suppres" 100.00 856 100.00 100.00 6.70e-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 $a2N(1-17) Mouse 10090 Eukaryota Metazoa Mus musculus 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 $a2N(1-17) '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 $a2N(1-17) 2 mM 'natural abundance' TFE 50 % '[U-99% 2H]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' 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' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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 $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.5 . 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 0.00 internal direct . . . 1.000000000 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 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'peptide a2N(1-17) from Mus musculus V-ATPase' _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 MET H H 8.286 0.002 1 2 1 1 MET HA H 4.379 0.000 1 3 1 1 MET HB2 H 2.120 0.004 2 4 1 1 MET HB3 H 2.052 0.000 2 5 1 1 MET HG2 H 2.607 0.001 2 6 2 2 GLY H H 8.461 0.001 1 7 2 2 GLY HA2 H 4.053 0.002 2 8 2 2 GLY HA3 H 3.974 0.005 2 9 3 3 SER H H 8.075 0.003 1 10 3 3 SER HA H 4.397 0.002 1 11 3 3 SER HB2 H 4.039 0.000 2 12 3 3 SER HB3 H 3.974 0.003 2 13 4 4 LEU H H 7.915 0.004 1 14 4 4 LEU HA H 4.258 0.002 1 15 4 4 LEU HB2 H 1.636 0.001 2 16 4 4 LEU HB3 H 1.565 0.000 2 17 4 4 LEU HD1 H 0.946 0.009 2 18 4 4 LEU HD2 H 0.869 0.000 2 19 5 5 PHE H H 7.956 0.001 1 20 5 5 PHE HA H 4.581 0.002 1 21 5 5 PHE HB2 H 3.279 0.004 2 22 5 5 PHE HB3 H 3.141 0.010 2 23 5 5 PHE HD1 H 7.275 0.002 3 24 5 5 PHE HE1 H 7.317 0.031 3 25 6 6 ARG H H 8.086 0.004 1 26 6 6 ARG HA H 4.259 0.002 1 27 6 6 ARG HB2 H 2.037 0.004 2 28 6 6 ARG HB3 H 1.962 0.004 2 29 6 6 ARG HG2 H 1.801 0.000 2 30 7 7 SER H H 8.250 0.002 1 31 7 7 SER HA H 4.364 0.001 1 32 7 7 SER HB2 H 4.106 0.004 2 33 7 7 SER HB3 H 4.018 0.001 2 34 8 8 GLU H H 8.968 0.001 1 35 8 8 GLU HA H 4.175 0.002 1 36 8 8 GLU HB2 H 2.158 0.001 2 37 8 8 GLU HG2 H 2.446 0.003 2 38 9 9 SER H H 8.156 0.002 1 39 9 9 SER HA H 4.236 0.001 1 40 9 9 SER HB2 H 4.023 0.001 2 41 9 9 SER HB3 H 3.920 0.001 2 42 10 10 MET H H 7.945 0.003 1 43 10 10 MET HA H 4.401 0.004 1 44 10 10 MET HB2 H 2.255 0.004 2 45 10 10 MET HG2 H 2.768 0.001 2 46 10 10 MET HG3 H 2.631 0.001 2 47 11 11 CYS H H 8.036 0.003 1 48 11 11 CYS HA H 4.273 0.005 1 49 11 11 CYS HB2 H 3.165 0.001 2 50 11 11 CYS HB3 H 2.990 0.003 2 51 12 12 LEU H H 8.130 0.002 1 52 12 12 LEU HA H 4.132 0.001 1 53 12 12 LEU HB2 H 1.622 0.000 2 54 12 12 LEU HD1 H 0.935 0.000 2 55 13 13 ALA H H 8.026 0.001 1 56 13 13 ALA HA H 4.145 0.004 1 57 13 13 ALA HB H 1.585 0.006 1 58 14 14 GLN H H 7.922 0.004 1 59 14 14 GLN HA H 4.078 0.004 1 60 14 14 GLN HB2 H 2.334 0.001 2 61 14 14 GLN HB3 H 2.250 0.005 2 62 14 14 GLN HG2 H 2.590 0.004 2 63 14 14 GLN HG3 H 2.450 0.003 2 64 14 14 GLN HE21 H 6.552 0.001 2 65 14 14 GLN HE22 H 6.976 0.001 2 66 15 15 LEU H H 8.059 0.002 1 67 15 15 LEU HA H 4.198 0.005 1 68 15 15 LEU HD1 H 0.954 0.003 2 69 15 15 LEU HD2 H 0.892 0.003 2 70 16 16 PHE H H 8.529 0.001 1 71 16 16 PHE HA H 4.419 0.006 1 72 16 16 PHE HB2 H 3.300 0.010 2 73 16 16 PHE HD1 H 7.274 0.002 3 74 16 16 PHE HE1 H 7.317 0.001 3 75 17 17 LEU H H 8.484 0.003 1 76 17 17 LEU HA H 4.089 0.002 1 77 17 17 LEU HB2 H 1.925 0.002 2 78 17 17 LEU HG H 1.530 0.000 1 79 17 17 LEU HD1 H 0.955 0.024 2 80 17 17 LEU HD2 H 0.896 0.005 2 stop_ save_