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_