data_18159 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the C-terminal extension of two bacterial light, oxygen, voltage (LOV) photoreceptor proteins from Pseudomonas putida ; _BMRB_accession_number 18159 _BMRB_flat_file_name bmr18159.str _Entry_type original _Submission_date 2011-12-23 _Accession_date 2011-12-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; C-terminal extension of the light, oxygen, voltage (LOV) photoreceptor protein PpSB1-LOV Residues: 120 - 142 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rani Raj . . 2 Lecher Justin . . 3 Hartmann Rudolf . . 4 Jaeger Karl-Erich . . 5 Willbold Dieter . . 6 Krauss Ulrich . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 153 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-08 original author . stop_ _Original_release_date 2013-07-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conservation of Dark Recovery Kinetic Parameters and Structural Features in the Pseudomonadaceae "Short" Light, Oxygen, Voltage (LOV) Protein Family: Implications for the Design of LOV-Based Optogenetic Tools' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23746326 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rani Raj . . 2 Jentzsch Katrin . . 3 Lecher Justin . . 4 Hartmann Rudolf . . 5 Willbold Dieter . . 6 Jaeger Karl-Erich . . 7 Krauss Ulrich . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 52 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4460 _Page_last 4473 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SB1Jalpha _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AceSB1JalphaPep $AceSB1JalphaPep stop_ _System_molecular_weight 2790.1037 _System_physical_state 'molten globule' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AceSB1JalphaPep _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AceSB1JalphaPep _Molecular_mass 2790.1037 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; XSRQVELERELAELRARPKP DERA ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 SER 3 ARG 4 GLN 5 VAL 6 GLU 7 LEU 8 GLU 9 ARG 10 GLU 11 LEU 12 ALA 13 GLU 14 LEU 15 ARG 16 ALA 17 ARG 18 PRO 19 LYS 20 PRO 21 ASP 22 GLU 23 ARG 24 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2YOM "Solution Nmr Structure Of The C-terminal Extension Of Two Bacterial Light, Oxygen, Voltage (lov) Photoreceptor Proteins From Ps" 95.83 24 100.00 100.00 1.68e-04 PDB 3SW1 "Structure Of A Full-Length Bacterial Lov Protein" 95.83 162 100.00 100.00 7.25e-05 GB AAN70202 "sensory box protein [Pseudomonas putida KT2440]" 95.83 142 100.00 100.00 7.59e-05 GB ABQ80609 "putative PAS/PAC sensor protein [Pseudomonas putida F1]" 95.83 142 100.00 100.00 8.38e-05 GB ADR61898 "Putative PAS/PAC sensor protein [Pseudomonas putida BIRD-1]" 95.83 142 100.00 100.00 8.30e-05 GB AFK68500 "putative PAS/PAC sensor protein [Pseudomonas putida ND6]" 95.83 142 100.00 100.00 8.38e-05 GB AFO47404 "putative PAS/PAC sensor protein [Pseudomonas putida DOT-T1E]" 95.83 142 100.00 100.00 8.38e-05 REF NP_746738 "sensory box protein [Pseudomonas putida KT2440]" 95.83 142 100.00 100.00 7.59e-05 REF WP_003251655 "PAS sensor domain-containing protein [Pseudomonas putida]" 95.83 142 100.00 100.00 8.38e-05 REF WP_010955290 "PAS sensor domain-containing protein [Pseudomonas putida]" 95.83 142 100.00 100.00 7.59e-05 REF WP_014592344 "PAS sensor domain-containing protein [Pseudomonas putida]" 95.83 142 100.00 100.00 8.30e-05 REF WP_019752532 "PAS sensor domain-containing protein [Pseudomonas putida]" 95.83 142 100.00 100.00 9.08e-05 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 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 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 _Strain $AceSB1JalphaPep 'Pseudomonas putida' 303 Bacteria . Pseudomonas putida KT2440 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 $AceSB1JalphaPep 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PpSB1-Jalpha _Saveframe_category sample _Sample_type solution _Details 10%TFE loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AceSB1JalphaPep 1.0 mM 'natural abundance' deuteriumoxide 10.0 % 'natural abundance' 'sodium phosphate' 100.0 mM 'natural abundance' 'sodium chloride' 50.0 mM 'natural abundance' 2,2,2-Trifluoroethanol 10.0 % 'natural abundance' H2O 80.0 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task assignment 'data evaluation' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NmrPipe _Saveframe_category software _Name NmrPipe _Version 7.3.2012.114.11.33 loop_ _Vendor _Address _Electronic_address NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task conversion processing stop_ _Details 'NMRPipe Spectral Processing and Analysis System' save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.3A loop_ _Vendor _Address _Electronic_address 'Agilent Technologies (formerly Varian)' 'Lake Forest, CA, USA' http://www.varianinc.com/cgi-bin/nav?products/nmr/software/vnmrj stop_ loop_ _Task 'data recording' 'spectrometer operation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_VARIAN_900 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $PpSB1-Jalpha save_ ####################### # Sample conditions # ####################### save_Standard _Saveframe_category sample_conditions _Details 'Standard Conditions' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.0 . mM pH 6.300 . pH pressure 1.000 . atm temperature 298.000 . 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 TFE H 1 H ppm 5.02 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $PpSB1-Jalpha stop_ _Sample_conditions_label $Standard _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AceSB1JalphaPep _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 ACE H1 H 2.059 0.003 1 2 1 1 ACE H2 H 2.059 0.003 1 3 1 1 ACE H3 H 2.059 0.003 1 4 2 2 SER H H 8.247 0.002 1 5 2 2 SER HA H 4.407 0.005 1 6 2 2 SER HB2 H 3.854 0.005 2 7 2 2 SER HB3 H 3.922 0.002 2 8 3 3 ARG H H 8.553 0.003 1 9 3 3 ARG HA H 4.302 0.004 1 10 3 3 ARG HB2 H 1.804 0.002 2 11 3 3 ARG HB3 H 1.886 0.002 2 12 3 3 ARG HG2 H 1.651 0.003 2 13 3 3 ARG HG3 H 1.804 0.003 2 14 3 3 ARG HD2 H 3.241 0.004 2 15 3 3 ARG HD3 H 3.172 0.003 2 16 3 3 ARG HE H 7.322 0.003 1 17 4 4 GLN H H 8.359 0.003 1 18 4 4 GLN HA H 4.140 0.002 1 19 4 4 GLN HB2 H 2.062 0.002 2 20 4 4 GLN HB3 H 2.062 0.002 2 21 4 4 GLN HG2 H 2.360 0.002 2 22 4 4 GLN HG3 H 2.361 0.003 2 23 4 4 GLN HE21 H 6.762 0.003 1 24 4 4 GLN HE22 H 7.661 0.003 1 25 5 5 VAL H H 7.859 0.002 1 26 5 5 VAL HA H 3.876 0.004 1 27 5 5 VAL HB H 2.091 0.002 1 28 5 5 VAL HG1 H 0.941 0.002 2 29 5 5 VAL HG2 H 0.996 0.002 2 30 6 6 GLU H H 8.196 0.003 1 31 6 6 GLU HA H 4.135 0.004 1 32 6 6 GLU HB2 H 2.068 0.002 2 33 6 6 GLU HB3 H 2.070 0.002 2 34 6 6 GLU HG2 H 2.309 0.005 2 35 6 6 GLU HG3 H 2.310 0.004 2 36 7 7 LEU H H 8.124 0.003 1 37 7 7 LEU HA H 4.185 0.003 1 38 7 7 LEU HB2 H 1.624 0.007 2 39 7 7 LEU HB3 H 1.729 0.002 2 40 7 7 LEU HG H 1.647 0.007 1 41 7 7 LEU HD1 H 0.871 0.006 2 42 7 7 LEU HD2 H 0.885 0.003 2 43 8 8 GLU H H 8.242 0.002 1 44 8 8 GLU HA H 4.014 0.003 1 45 8 8 GLU HB2 H 2.099 0.004 2 46 8 8 GLU HB3 H 2.065 0.002 2 47 8 8 GLU HG2 H 2.423 0.004 2 48 8 8 GLU HG3 H 2.269 0.004 2 49 9 9 ARG H H 8.038 0.003 1 50 9 9 ARG HA H 4.128 0.002 1 51 9 9 ARG HB2 H 1.939 0.003 2 52 9 9 ARG HB3 H 1.903 0.005 2 53 9 9 ARG HG2 H 1.737 0.003 2 54 9 9 ARG HG3 H 1.624 0.004 2 55 9 9 ARG HD2 H 3.198 0.007 2 56 9 9 ARG HD3 H 3.180 0.006 2 57 9 9 ARG HE H 7.376 0.003 1 58 10 10 GLU H H 8.156 0.002 1 59 10 10 GLU HA H 4.085 0.003 1 60 10 10 GLU HB2 H 2.117 0.005 2 61 10 10 GLU HB3 H 2.076 0.003 2 62 10 10 GLU HG2 H 2.260 0.006 2 63 10 10 GLU HG3 H 2.416 0.004 2 64 11 11 LEU H H 8.241 0.002 1 65 11 11 LEU HA H 4.132 0.003 1 66 11 11 LEU HB2 H 1.553 0.002 2 67 11 11 LEU HB3 H 1.763 0.002 2 68 11 11 LEU HG H 1.730 0.005 1 69 11 11 LEU HD1 H 0.870 0.006 2 70 11 11 LEU HD2 H 0.883 0.005 2 71 12 12 ALA H H 7.988 0.003 1 72 12 12 ALA HA H 4.079 0.002 1 73 12 12 ALA HB H 1.482 0.003 1 74 13 13 GLU H H 8.007 0.003 1 75 13 13 GLU HA H 4.093 0.003 1 76 13 13 GLU HB2 H 2.093 0.003 2 77 13 13 GLU HB3 H 2.090 0.004 2 78 13 13 GLU HG2 H 2.404 0.005 2 79 13 13 GLU HG3 H 2.261 0.004 2 80 14 14 LEU H H 7.884 0.004 1 81 14 14 LEU HA H 4.159 0.006 1 82 14 14 LEU HB2 H 1.641 0.003 2 83 14 14 LEU HB3 H 1.811 0.002 2 84 14 14 LEU HG H 1.749 0.003 1 85 14 14 LEU HD1 H 0.878 0.003 2 86 14 14 LEU HD2 H 0.919 0.006 2 87 15 15 ARG H H 7.959 0.003 1 88 15 15 ARG HA H 4.164 0.003 1 89 15 15 ARG HB2 H 1.818 0.003 2 90 15 15 ARG HB3 H 1.888 0.003 2 91 15 15 ARG HG2 H 1.642 0.005 2 92 15 15 ARG HG3 H 1.756 0.003 2 93 15 15 ARG HD2 H 3.169 0.008 2 94 15 15 ARG HD3 H 3.158 0.004 2 95 15 15 ARG HE H 7.218 0.003 1 96 16 16 ALA H H 7.667 0.002 1 97 16 16 ALA HA H 4.310 0.003 1 98 16 16 ALA HB H 1.417 0.002 1 99 17 17 ARG H H 7.786 0.003 1 100 17 17 ARG HA H 4.572 0.002 1 101 17 17 ARG HB2 H 1.858 0.003 2 102 17 17 ARG HB3 H 1.785 0.002 2 103 17 17 ARG HG2 H 1.784 0.003 2 104 17 17 ARG HG3 H 1.715 0.002 2 105 17 17 ARG HD2 H 3.224 0.006 2 106 17 17 ARG HD3 H 3.204 0.006 2 107 17 17 ARG HE H 7.509 0.003 1 108 18 18 PRO HA H 4.429 0.003 1 109 18 18 PRO HB2 H 1.854 0.002 2 110 18 18 PRO HB3 H 2.278 0.003 2 111 18 18 PRO HG2 H 2.001 0.003 2 112 18 18 PRO HG3 H 2.002 0.003 2 113 18 18 PRO HD2 H 3.607 0.003 2 114 18 18 PRO HD3 H 3.806 0.002 2 115 19 19 LYS H H 8.409 0.002 1 116 19 19 LYS HA H 4.590 0.004 1 117 19 19 LYS HB2 H 1.854 0.002 2 118 19 19 LYS HB3 H 1.716 0.004 2 119 19 19 LYS HG2 H 1.479 0.004 2 120 19 19 LYS HG3 H 1.522 0.002 2 121 19 19 LYS HD2 H 1.708 0.003 2 122 19 19 LYS HD3 H 1.709 0.002 2 123 19 19 LYS HE2 H 3.018 0.003 1 124 19 19 LYS HE3 H 3.018 0.003 1 125 20 20 PRO HA H 4.369 0.005 1 126 20 20 PRO HB2 H 1.913 0.004 2 127 20 20 PRO HB3 H 2.284 0.003 2 128 20 20 PRO HG2 H 2.005 0.006 2 129 20 20 PRO HG3 H 2.022 0.004 2 130 20 20 PRO HD2 H 3.663 0.002 2 131 20 20 PRO HD3 H 3.806 0.003 2 132 21 21 ASP H H 8.338 0.007 1 133 21 21 ASP HA H 4.543 0.002 1 134 21 21 ASP HB2 H 2.623 0.002 2 135 21 21 ASP HB3 H 2.682 0.003 2 136 22 22 GLU H H 8.238 0.002 1 137 22 22 GLU HA H 4.285 0.002 1 138 22 22 GLU HB2 H 1.945 0.002 2 139 22 22 GLU HB3 H 2.072 0.002 2 140 22 22 GLU HG2 H 2.231 0.003 2 141 22 22 GLU HG3 H 2.240 0.003 2 142 23 23 ARG H H 8.253 0.006 1 143 23 23 ARG HA H 4.323 0.003 1 144 23 23 ARG HB2 H 1.882 0.002 2 145 23 23 ARG HB3 H 1.757 0.002 2 146 23 23 ARG HG2 H 1.739 0.003 2 147 23 23 ARG HG3 H 1.631 0.002 2 148 23 23 ARG HD2 H 3.222 0.003 2 149 23 23 ARG HD3 H 3.199 0.002 2 150 23 23 ARG HE H 7.322 0.003 1 151 24 24 ALA H H 7.870 0.002 1 152 24 24 ALA HA H 4.121 0.002 1 153 24 24 ALA HB H 1.321 0.002 1 stop_ save_