data_16504
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Human cannabinoid receptor 1 - helix 7/8 peptide
;
_BMRB_accession_number 16504
_BMRB_flat_file_name bmr16504.str
_Entry_type new
_Submission_date 2009-09-18
_Accession_date 2009-09-18
_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 Deshmukh Lalit . .
2 Vinogradova Olga . .
3 Makriyannis Alexandros . .
4 Tiburu Elvis . .
5 Tyukhtenko Sergiy . .
6 Janero David . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 214
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-05-28 update BMRB 'edit entity/assembly name'
2010-01-20 update BMRB 'complete entry citation'
2009-11-20 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'NMR solution structure of human cannabinoid receptor-1 helix 7/8 peptide: candidate electrostatic interactions and microdomain formation.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 19766594
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Tyukhtenko Sergiy . .
2 Tiburu Elvis K. .
3 Deshmukh Lalit . .
4 Vinogradova Olga . .
5 Janero David R. .
6 Makriyannis Alexandros . .
stop_
_Journal_abbreviation 'Biochem. Biophys. Res. Commun.'
_Journal_name_full 'Biochemical and biophysical research communications'
_Journal_volume 390
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 441
_Page_last 446
_Year 2009
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Human cannabinoid receptor 1 - helix 7/8 peptide'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Human cannabinoid receptor 1' $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 'Human cannabinoid receptor 1'
_Molecular_mass 4524.348
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 40
_Mol_residue_sequence
;
TVFAFASMLCLLNSTVNPII
YALRSKDLRHAFRSMFPSAE
;
loop_
_Residue_seq_code
_Residue_label
1 THR 2 VAL 3 PHE 4 ALA 5 PHE
6 ALA 7 SER 8 MET 9 LEU 10 CYS
11 LEU 12 LEU 13 ASN 14 SER 15 THR
16 VAL 17 ASN 18 PRO 19 ILE 20 ILE
21 TYR 22 ALA 23 LEU 24 ARG 25 SER
26 LYS 27 ASP 28 LEU 29 ARG 30 HIS
31 ALA 32 PHE 33 ARG 34 SER 35 MET
36 PHE 37 PRO 38 SER 39 ALA 40 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-10-07
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 2KOE "Human Cannabinoid Receptor 1 - Helix 78 PEPTIDE" 100.00 40 100.00 100.00 3.84e-19
EMBL CDQ70034 "unnamed protein product [Oncorhynchus mykiss]" 85.00 468 97.06 97.06 1.16e-11
GB AAY21179 "cannabinoid receptor type-I [Homo sapiens]" 95.00 472 97.37 97.37 2.74e-15
GB EGV93809 "Cannabinoid receptor 1 [Cricetulus griseus]" 95.00 415 97.37 97.37 2.36e-15
REF XP_013999659 "PREDICTED: cannabinoid receptor type 1A-like [Salmo salar]" 85.00 468 97.06 97.06 1.19e-11
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Details
$entity Human 9606 Eukaryota Metazoa Homo sapiens 'Mutated form of Human Cannabinoid Receptor Helix 7/8'
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 '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
$entity 1 mM 'natural abundance'
H2O 70 % 'natural abundance'
TFE 30 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_Auremol
_Saveframe_category software
_Name Auremol
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version 2.21
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_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_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 310 . K
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 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 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 'Human cannabinoid receptor 1'
_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 THR HA H 4.374 0.020 .
2 1 1 THR HB H 4.081 0.020 .
3 1 1 THR HG2 H 1.378 0.020 .
4 2 2 VAL H H 8.629 0.020 .
5 2 2 VAL HA H 4.148 0.020 .
6 2 2 VAL HB H 2.114 0.020 .
7 2 2 VAL HG1 H 0.991 0.020 .
8 2 2 VAL HG2 H 0.921 0.020 .
9 3 3 PHE H H 7.868 0.020 .
10 3 3 PHE HA H 4.503 0.020 .
11 3 3 PHE HB2 H 3.053 0.020 .
12 3 3 PHE HB3 H 3.125 0.020 .
13 3 3 PHE HD1 H 7.272 0.020 .
14 3 3 PHE HD2 H 7.272 0.020 .
15 4 4 ALA H H 7.937 0.020 .
16 4 4 ALA HA H 4.160 0.020 .
17 4 4 ALA HB H 1.455 0.020 .
18 5 5 PHE H H 7.561 0.020 .
19 5 5 PHE HA H 4.426 0.020 .
20 5 5 PHE HB2 H 3.168 0.020 .
21 5 5 PHE HB3 H 3.168 0.020 .
22 5 5 PHE HD1 H 7.221 0.020 .
23 5 5 PHE HD2 H 7.221 0.020 .
24 6 6 ALA H H 8.210 0.020 .
25 6 6 ALA HA H 4.013 0.020 .
26 6 6 ALA HB H 1.496 0.020 .
27 7 7 SER H H 7.973 0.020 .
28 7 7 SER HA H 4.158 0.020 .
29 7 7 SER HB2 H 3.835 0.020 .
30 7 7 SER HB3 H 3.989 0.020 .
31 8 8 MET H H 7.786 0.020 .
32 8 8 MET HA H 4.276 0.020 .
33 8 8 MET HB2 H 2.085 0.020 .
34 8 8 MET HB3 H 2.190 0.020 .
35 8 8 MET HG2 H 2.557 0.020 .
36 8 8 MET HG3 H 2.628 0.020 .
37 9 9 LEU H H 8.056 0.020 .
38 9 9 LEU HA H 4.015 0.020 .
39 9 9 LEU HB2 H 1.779 0.020 .
40 9 9 LEU HB3 H 1.583 0.020 .
41 9 9 LEU HD1 H 0.822 0.020 .
42 9 9 LEU HD2 H 0.822 0.020 .
43 9 9 LEU HG H 1.522 0.020 .
44 10 10 CYS H H 8.043 0.020 .
45 10 10 CYS HA H 4.004 0.020 .
46 10 10 CYS HB2 H 3.147 0.020 .
47 10 10 CYS HB3 H 2.964 0.020 .
48 11 11 LEU H H 8.044 0.020 .
49 11 11 LEU HA H 4.162 0.020 .
50 11 11 LEU HB2 H 1.858 0.020 .
51 11 11 LEU HB3 H 1.858 0.020 .
52 11 11 LEU HD1 H 0.918 0.020 .
53 11 11 LEU HD2 H 0.918 0.020 .
54 11 11 LEU HG H 1.706 0.020 .
55 12 12 LEU H H 8.618 0.020 .
56 12 12 LEU HA H 4.129 0.020 .
57 12 12 LEU HB2 H 1.838 0.020 .
58 12 12 LEU HB3 H 1.838 0.020 .
59 12 12 LEU HD1 H 0.911 0.020 .
60 12 12 LEU HD2 H 0.911 0.020 .
61 12 12 LEU HG H 1.650 0.020 .
62 13 13 ASN H H 8.246 0.020 .
63 13 13 ASN HA H 4.644 0.020 .
64 13 13 ASN HB2 H 2.888 0.020 .
65 13 13 ASN HB3 H 2.888 0.020 .
66 13 13 ASN HD21 H 7.530 0.020 .
67 13 13 ASN HD22 H 6.501 0.020 .
68 14 14 SER H H 7.990 0.020 .
69 14 14 SER HA H 4.496 0.020 .
70 14 14 SER HB2 H 4.130 0.020 .
71 14 14 SER HB3 H 4.083 0.020 .
72 15 15 THR H H 7.784 0.020 .
73 15 15 THR HA H 4.418 0.020 .
74 15 15 THR HB H 4.335 0.020 .
75 15 15 THR HG2 H 1.296 0.020 .
76 16 16 VAL H H 7.895 0.020 .
77 16 16 VAL HA H 4.136 0.020 .
78 16 16 VAL HB H 2.182 0.020 .
79 16 16 VAL HG1 H 0.948 0.020 .
80 16 16 VAL HG2 H 1.019 0.020 .
81 17 17 ASN H H 7.755 0.020 .
82 17 17 ASN HA H 4.930 0.020 .
83 17 17 ASN HB2 H 2.950 0.020 .
84 17 17 ASN HB3 H 2.950 0.020 .
85 17 17 ASN HD21 H 7.642 0.020 .
86 17 17 ASN HD22 H 6.430 0.020 .
87 18 18 PRO HA H 4.479 0.020 .
88 18 18 PRO HB2 H 2.350 0.020 .
89 18 18 PRO HB3 H 2.350 0.020 .
90 18 18 PRO HD2 H 3.610 0.020 .
91 18 18 PRO HD3 H 3.820 0.020 .
92 18 18 PRO HG2 H 2.007 0.020 .
93 18 18 PRO HG3 H 2.117 0.020 .
94 19 19 ILE H H 7.785 0.020 .
95 19 19 ILE HA H 3.909 0.020 .
96 19 19 ILE HB H 2.085 0.020 .
97 19 19 ILE HD1 H 0.945 0.020 .
98 19 19 ILE HG12 H 1.673 0.020 .
99 19 19 ILE HG13 H 1.673 0.020 .
100 20 20 ILE H H 7.680 0.020 .
101 20 20 ILE HA H 3.812 0.020 .
102 20 20 ILE HB H 2.008 0.020 .
103 20 20 ILE HD1 H 0.957 0.020 .
104 20 20 ILE HG12 H 1.352 0.020 .
105 20 20 ILE HG13 H 1.352 0.020 .
106 21 21 TYR H H 8.159 0.020 .
107 21 21 TYR HA H 4.400 0.020 .
108 21 21 TYR HB2 H 3.134 0.020 .
109 21 21 TYR HB3 H 3.134 0.020 .
110 21 21 TYR HD1 H 7.127 0.020 .
111 21 21 TYR HD2 H 7.127 0.020 .
112 21 21 TYR HE1 H 6.830 0.020 .
113 21 21 TYR HE2 H 6.830 0.020 .
114 22 22 ALA H H 8.204 0.020 .
115 22 22 ALA HA H 3.809 0.020 .
116 22 22 ALA HB H 1.667 0.020 .
117 23 23 LEU H H 8.510 0.020 .
118 23 23 LEU HA H 4.108 0.020 .
119 23 23 LEU HB2 H 1.950 0.020 .
120 23 23 LEU HB3 H 1.667 0.020 .
121 23 23 LEU HD1 H 0.900 0.020 .
122 23 23 LEU HD2 H 0.963 0.020 .
123 23 23 LEU HG H 1.595 0.020 .
124 24 24 ARG H H 8.698 0.020 .
125 24 24 ARG HA H 4.098 0.020 .
126 24 24 ARG HB2 H 1.927 0.020 .
127 24 24 ARG HB3 H 1.927 0.020 .
128 24 24 ARG HD2 H 3.118 0.020 .
129 24 24 ARG HD3 H 3.118 0.020 .
130 24 24 ARG HG2 H 1.686 0.020 .
131 24 24 ARG HG3 H 1.686 0.020 .
132 25 25 SER H H 8.136 0.020 .
133 25 25 SER HA H 4.148 0.020 .
134 25 25 SER HB2 H 3.794 0.020 .
135 25 25 SER HB3 H 3.976 0.020 .
136 26 26 LYS H H 7.916 0.020 .
137 26 26 LYS HA H 4.099 0.020 .
138 26 26 LYS HB2 H 2.014 0.020 .
139 26 26 LYS HB3 H 2.014 0.020 .
140 26 26 LYS HD2 H 1.642 0.020 .
141 26 26 LYS HD3 H 1.728 0.020 .
142 26 26 LYS HE2 H 2.944 0.020 .
143 26 26 LYS HE3 H 2.944 0.020 .
144 26 26 LYS HG2 H 1.485 0.020 .
145 26 26 LYS HG3 H 1.342 0.020 .
146 27 27 ASP H H 8.263 0.020 .
147 27 27 ASP HA H 4.560 0.020 .
148 27 27 ASP HB2 H 2.954 0.020 .
149 27 27 ASP HB3 H 3.058 0.020 .
150 28 28 LEU H H 8.328 0.020 .
151 28 28 LEU HA H 4.191 0.020 .
152 28 28 LEU HB2 H 1.825 0.020 .
153 28 28 LEU HB3 H 1.655 0.020 .
154 28 28 LEU HD1 H 0.919 0.020 .
155 28 28 LEU HD2 H 0.919 0.020 .
156 28 28 LEU HG H 1.505 0.020 .
157 29 29 ARG H H 8.122 0.020 .
158 29 29 ARG HA H 4.124 0.020 .
159 29 29 ARG HB2 H 1.927 0.020 .
160 29 29 ARG HB3 H 1.978 0.020 .
161 29 29 ARG HD2 H 3.373 0.020 .
162 29 29 ARG HD3 H 3.413 0.020 .
163 29 29 ARG HG2 H 1.661 0.020 .
164 29 29 ARG HG3 H 1.661 0.020 .
165 30 30 HIS H H 8.150 0.020 .
166 30 30 HIS HA H 4.458 0.020 .
167 30 30 HIS HB2 H 3.389 0.020 .
168 30 30 HIS HB3 H 3.440 0.020 .
169 30 30 HIS HD2 H 7.359 0.020 .
170 31 31 ALA H H 8.277 0.020 .
171 31 31 ALA HA H 4.142 0.020 .
172 31 31 ALA HB H 1.503 0.020 .
173 32 32 PHE H H 8.417 0.020 .
174 32 32 PHE HA H 4.489 0.020 .
175 32 32 PHE HB2 H 3.221 0.020 .
176 32 32 PHE HB3 H 3.269 0.020 .
177 32 32 PHE HD1 H 7.288 0.020 .
178 32 32 PHE HD2 H 7.288 0.020 .
179 33 33 ARG H H 8.077 0.020 .
180 33 33 ARG HA H 4.219 0.020 .
181 33 33 ARG HB2 H 1.971 0.020 .
182 33 33 ARG HB3 H 1.971 0.020 .
183 33 33 ARG HG2 H 1.832 0.020 .
184 33 33 ARG HG3 H 1.779 0.020 .
185 34 34 SER H H 7.893 0.020 .
186 34 34 SER HA H 4.384 0.020 .
187 34 34 SER HB2 H 3.879 0.020 .
188 34 34 SER HB3 H 3.981 0.020 .
189 35 35 MET H H 7.799 0.020 .
190 35 35 MET HA H 4.309 0.020 .
191 35 35 MET HB2 H 1.886 0.020 .
192 35 35 MET HB3 H 1.781 0.020 .
193 35 35 MET HG2 H 2.364 0.020 .
194 35 35 MET HG3 H 2.472 0.020 .
195 36 36 PHE H H 7.743 0.020 .
196 36 36 PHE HA H 4.927 0.020 .
197 36 36 PHE HB2 H 2.873 0.020 .
198 36 36 PHE HB3 H 3.117 0.020 .
199 36 36 PHE HD1 H 7.221 0.020 .
200 36 36 PHE HD2 H 7.221 0.020 .
201 37 37 PRO HA H 4.517 0.020 .
202 37 37 PRO HB2 H 2.343 0.020 .
203 37 37 PRO HB3 H 2.343 0.020 .
204 37 37 PRO HD2 H 3.580 0.020 .
205 37 37 PRO HD3 H 3.717 0.020 .
206 37 37 PRO HG2 H 2.038 0.020 .
207 37 37 PRO HG3 H 2.038 0.020 .
208 38 38 SER H H 8.097 0.020 .
209 38 38 SER HA H 4.531 0.020 .
210 38 38 SER HB2 H 3.914 0.020 .
211 38 38 SER HB3 H 3.982 0.020 .
212 39 39 ALA H H 8.217 0.020 .
213 39 39 ALA HA H 4.265 0.020 .
214 39 39 ALA HB H 1.367 0.020 .
stop_
save_