data_19829 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HUMAN CCR2 MEMBRANE-PROXIMAL C-TERMINAL REGION (PRO-C) IN A FROUNT BOUND FORM ; _BMRB_accession_number 19829 _BMRB_flat_file_name bmr19829.str _Entry_type original _Submission_date 2014-03-04 _Accession_date 2014-03-04 _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 Esaki Kaori . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 96 "13C chemical shifts" 39 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19828 'HUMAN CCR2 MEMBRANE-PROXIMAL C-TERMINAL REGION (PRO-C) IN A MEMBRANE BOUND FORM' stop_ _Original_release_date 2014-10-06 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insight Into the Interaction between the Membrane-Proximal C- Terminal Region of Chemokine Receptor Ccr2 and the Cytosolic Regulator Frount' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Esaki K. . . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CHEMOKINE (C-C MOTIF) RECEPTOR 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CHEMOKINE (C-C MOTIF) RECEPTOR 2' $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 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_CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 _Molecular_mass 2133.564 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence EKFRRYLSVFFRKHIT loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 LYS 3 3 PHE 4 4 ARG 5 5 ARG 6 6 TYR 7 7 LEU 8 8 SER 9 9 VAL 10 10 PHE 11 11 PHE 12 12 ARG 13 13 LYS 14 14 HIS 15 15 ILE 16 16 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 BMRB 19828 CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 100.00 16 100.00 100.00 7.79e-01 PDB 2MLO "Human Ccr2 Membrane-proximal C-terminal Region (pro-c) In A Membrane Bound Form" 100.00 16 100.00 100.00 7.79e-01 PDB 2MLQ "Human Ccr2 Membrane-proximal C-terminal Region (pro-c) In A Frount Bound Form" 100.00 16 100.00 100.00 7.79e-01 DBJ BAA06253 "monocyte chemoattractant protein 1 receptor [Homo sapiens]" 100.00 360 100.00 100.00 1.37e+00 DBJ BAD08648 "chemokine (C-C motif) receptor 2 [Sus scrofa]" 93.75 373 100.00 100.00 4.34e+00 DBJ BAD08655 "chemokine (C-C motif) receptor 2 [Sus scrofa]" 93.75 373 100.00 100.00 4.34e+00 DBJ BAD12134 "chemokine C-C motif receptor 2 [Sus scrofa]" 93.75 373 100.00 100.00 4.34e+00 DBJ BAF85374 "unnamed protein product [Homo sapiens]" 100.00 360 100.00 100.00 1.37e+00 EMBL CAA64835 "MCP-1 receptor [Homo sapiens]" 100.00 140 100.00 100.00 5.43e-01 GB AAA19120 "MCP-1 receptor [Homo sapiens]" 100.00 360 100.00 100.00 1.37e+00 GB AAB57792 "ccr2b [Homo sapiens]" 100.00 360 100.00 100.00 1.37e+00 GB AAC51636 "monocyte chemoattractant protein 1 receptor [Homo sapiens]" 100.00 360 100.00 100.00 1.37e+00 GB AAH95540 "Chemokine (C-C motif) receptor 2 [Homo sapiens]" 100.00 360 100.00 100.00 1.37e+00 GB ACN78985 "C-C chemokine receptor 2 transcript variant 2, partial [Pan troglodytes troglodytes]" 100.00 365 100.00 100.00 1.52e+00 REF NP_001001619 "C-C chemokine receptor type 2 [Sus scrofa]" 93.75 373 100.00 100.00 4.34e+00 REF NP_001116868 "C-C chemokine receptor type 2 isoform B [Homo sapiens]" 100.00 360 100.00 100.00 1.37e+00 REF XP_002832824 "PREDICTED: C-C chemokine receptor type 2 isoform X1 [Pongo abelii]" 100.00 360 100.00 100.00 1.39e+00 REF XP_003483213 "PREDICTED: C-C chemokine receptor type 2-like [Sus scrofa]" 93.75 373 100.00 100.00 4.34e+00 REF XP_003926313 "PREDICTED: C-C chemokine receptor type 2 [Saimiri boliviensis boliviensis]" 93.75 359 100.00 100.00 5.42e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 HUMAN 9606 Eukaryota Metazoa HOMO SAPIENS CCR2 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 'recombinant technology' . ESCHERICHIA COLI . VECTOR PTKK19 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CCR2_Pro-C_15N_FROUNT _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 800 uM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' FROUNT 8 uM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' stop_ save_ save_CCR2_Pro-C_13C15N_FROUNT _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 800 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' FROUNT 8 uM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_CCR2_Pro-C_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 200 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' stop_ save_ save_CCR2_Pro-C_13C15N2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 200 uM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_CCR2_Pro-C_15N2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHEMOKINE_(C-C_MOTIF)_RECEPTOR_2 200 uM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'GUNTERT, MUMENTHALER' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CCR2_Pro-C_15N_FROUNT save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CCR2_Pro-C_13C15N_FROUNT save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CCR2_Pro-C_13C15N save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CCR2_Pro-C_13C15N save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CCR2_Pro-C_13C15N save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $CCR2_Pro-C_13C15N2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $CCR2_Pro-C_15N2 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CCR2_Pro-C_13C15N2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 268.15 . 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 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.10132912 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 '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $CCR2_Pro-C_15N_FROUNT $CCR2_Pro-C_13C15N_FROUNT stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CHEMOKINE (C-C MOTIF) RECEPTOR 2' _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 GLU HA H 3.8316 0.003 1 2 1 1 GLU HB2 H 1.8676 0.007 2 3 1 1 GLU HB3 H 1.8676 0.007 2 4 1 1 GLU HG2 H 2.1006 0.005 2 5 1 1 GLU HG3 H 2.1006 0.005 2 6 1 1 GLU CA C 54.605 0.015 1 7 1 1 GLU CB C 29.704 0.048 1 8 1 1 GLU CG C 34.792 0.058 1 9 2 2 LYS HA H 4.1016 0.007 1 10 2 2 LYS HB2 H 1.5286 0.019 2 11 2 2 LYS HB3 H 1.5286 0.019 2 12 2 2 LYS HG2 H 1.2186 0.015 2 13 2 2 LYS HG3 H 1.1226 0 2 14 2 2 LYS HD2 H 1.4936 0.011 2 15 2 2 LYS HD3 H 1.4936 0.011 2 16 2 2 LYS HE2 H 2.7756 0.008 2 17 2 2 LYS HE3 H 2.7756 0.008 2 18 2 2 LYS CA C 55.784 0 1 19 2 2 LYS CB C 32.422 0.052 1 20 2 2 LYS CG C 24.113 0.011 1 21 2 2 LYS CD C 28.309 0.02 1 22 2 2 LYS CE C 41.279 0.015 1 23 3 3 PHE H H 8.3036 0.001 1 24 3 3 PHE HA H 4.3886 0.018 1 25 3 3 PHE HB2 H 2.8886 0.011 2 26 3 3 PHE HB3 H 2.8886 0.011 2 27 3 3 PHE HD1 H 7.0666 0.016 3 28 3 3 PHE HD2 H 7.1346 0.003 3 29 3 3 PHE CA C 57.12 0.016 1 30 3 3 PHE CB C 38.819 0 1 31 3 3 PHE N N 122.251 0 1 32 4 4 ARG H H 8.1066 0.001 1 33 4 4 ARG HA H 4.0216 0.01 1 34 4 4 ARG HB2 H 1.4756 0.026 2 35 4 4 ARG HB3 H 1.4756 0.026 2 36 4 4 ARG HD2 H 2.9656 0.012 2 37 4 4 ARG HD3 H 2.9656 0.012 2 38 4 4 ARG CA C 55.24 0.049 1 39 4 4 ARG CB C 30.166 0 1 40 4 4 ARG N N 124.46 0 1 41 5 5 ARG H H 8.1376 0.002 1 42 5 5 ARG HA H 4.0066 0.012 1 43 5 5 ARG HB2 H 1.5596 0.046 2 44 5 5 ARG HB3 H 1.5596 0.046 2 45 5 5 ARG HG2 H 1.3616 0.025 2 46 5 5 ARG HG3 H 1.3616 0.025 2 47 5 5 ARG HD2 H 2.9776 0.008 2 48 5 5 ARG HD3 H 2.9776 0.008 2 49 5 5 ARG CB C 30.181 0.021 1 50 5 5 ARG CG C 26.359 0.028 1 51 5 5 ARG CD C 42.466 0.037 1 52 5 5 ARG N N 123.055 0 1 53 6 6 TYR H H 8.1566 0.004 1 54 6 6 TYR HA H 4.3836 0.018 1 55 6 6 TYR HB2 H 2.8326 0.015 2 56 6 6 TYR HB3 H 2.7456 0.004 2 57 6 6 TYR HD1 H 6.9256 0.007 3 58 6 6 TYR HD2 H 6.9256 0.007 3 59 6 6 TYR HE1 H 6.6176 0.007 3 60 6 6 TYR HE2 H 6.6176 0.007 3 61 6 6 TYR CA C 57.103 0.051 1 62 6 6 TYR N N 121.633 0 1 63 7 7 LEU H H 8.0276 0.001 1 64 7 7 LEU HA H 4.1666 0.02 1 65 7 7 LEU HB2 H 1.3546 0.009 2 66 7 7 LEU HB3 H 1.3596 0.01 2 67 7 7 LEU HG H 1.3076 0.033 1 68 7 7 LEU HD1 H 0.7136 0.036 2 69 7 7 LEU HD2 H 0.6656 0.02 2 70 7 7 LEU CA C 54.203 0 1 71 7 7 LEU CG C 26.362 0.008 1 72 7 7 LEU CD1 C 24.226 0.024 1 73 7 7 LEU CD2 C 22.754 0.02 1 74 7 7 LEU N N 124.288 0 1 75 8 8 SER H H 8.1236 0.002 1 76 8 8 SER HA H 4.2136 0.022 1 77 8 8 SER HB2 H 3.6886 0.028 2 78 8 8 SER HB3 H 3.6716 0.051 2 79 8 8 SER CA C 57.6 0.026 1 80 8 8 SER N N 117.094 0 1 81 9 9 VAL H H 7.9576 0.005 1 82 9 9 VAL HA H 3.8406 0.006 1 83 9 9 VAL HB H 1.8196 0.002 1 84 9 9 VAL HG1 H 0.6026 0.014 2 85 9 9 VAL HG2 H 0.6356 0.014 2 86 9 9 VAL CA C 61.986 0.014 1 87 9 9 VAL CB C 31.851 0.023 1 88 9 9 VAL CG1 C 20.308 0.016 2 89 9 9 VAL CG2 C 19.766 0.017 2 90 9 9 VAL N N 121.58 0 1 91 10 10 PHE H H 8.0196 0.001 1 92 10 10 PHE HA H 4.3566 0.005 1 93 10 10 PHE HB2 H 2.8146 0.02 2 94 10 10 PHE HB3 H 2.7346 0 2 95 10 10 PHE HD1 H 6.9356 0.007 3 96 10 10 PHE HD2 H 6.9356 0.007 3 97 10 10 PHE N N 123.076 0 1 98 11 11 PHE H H 7.9206 0.001 1 99 11 11 PHE HA H 4.3546 0.003 1 100 11 11 PHE HB2 H 2.8906 0.001 2 101 11 11 PHE HB3 H 2.8006 0.01 2 102 11 11 PHE HD1 H 7.0586 0.013 3 103 11 11 PHE HD2 H 7.0586 0.013 3 104 11 11 PHE CA C 57.157 0.007 1 105 11 11 PHE N N 122.15 0 1 106 12 12 ARG H H 7.9366 0.001 1 107 12 12 ARG HA H 4.0206 0.017 1 108 12 12 ARG HB2 H 1.5146 0.015 2 109 12 12 ARG HB3 H 1.5146 0.015 2 110 12 12 ARG HD2 H 2.9766 0.006 2 111 12 12 ARG HD3 H 2.9766 0.006 2 112 12 12 ARG CB C 30.049 0 1 113 12 12 ARG N N 123.435 0 1 114 13 13 LYS H H 8.1316 0.003 1 115 13 13 LYS HA H 4.0096 0.008 1 116 13 13 LYS HB2 H 1.5416 0.011 2 117 13 13 LYS HB3 H 1.5416 0.011 2 118 13 13 LYS CA C 55.548 0 1 119 13 13 LYS CB C 32.423 0 1 120 13 13 LYS N N 123.05 0 1 121 14 14 HIS H H 8.3976 0.001 1 122 14 14 HIS HA H 4.4966 0.006 1 123 14 14 HIS HB2 H 3.0046 0.009 2 124 14 14 HIS HB3 H 2.9236 0.009 2 125 14 14 HIS HD2 H 6.9436 0.007 1 126 14 14 HIS CA C 54.924 0.02 1 127 14 14 HIS CB C 29.102 0.01 1 128 14 14 HIS N N 121.316 0 1 129 15 15 ILE H H 8.1506 0.002 1 130 15 15 ILE HA H 4.0436 0.009 1 131 15 15 ILE HB H 1.7006 0.007 1 132 15 15 ILE HG12 H 0.9786 0.004 2 133 15 15 ILE HG13 H 1.2726 0.008 2 134 15 15 ILE HG2 H 0.7296 0.005 1 135 15 15 ILE HD1 H 0.6716 0.004 1 136 15 15 ILE CA C 60.543 0.018 1 137 15 15 ILE CB C 38.059 0.026 1 138 15 15 ILE CG1 C 26.392 0.06 1 139 15 15 ILE CG2 C 16.837 0.016 1 140 15 15 ILE CD1 C 12.102 0.005 1 141 15 15 ILE N N 124.029 0 1 142 16 16 THR H H 7.6786 0.002 1 143 16 16 THR HA H 3.9466 0.003 1 144 16 16 THR HB H 4.0226 0.004 1 145 16 16 THR HG2 H 0.9836 0.005 1 146 16 16 THR CA C 62.74 0.005 1 147 16 16 THR CB C 69.835 0 1 148 16 16 THR CG2 C 21.353 0.009 1 149 16 16 THR N N 114.813 0 1 stop_ save_