data_11439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of LC4 transmembrane segment of CCR5 ; _BMRB_accession_number 11439 _BMRB_flat_file_name bmr11439.str _Entry_type original _Submission_date 2011-04-11 _Accession_date 2011-06-03 _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 Miyamoto Kazuhide . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-09 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of LC4 Transmembrane Segment of CCR5' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21647380 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miyamoto Kazuhide . . 2 Togiya Kayo . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_volume 6 _Journal_issue . _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e20452 _Page_last e20452 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LC4 transmembrane segment of CCR5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LC4 $LC4 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_LC4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LC4 _Molecular_mass 1965.317 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence VFASLPGIIFTRSQKEGL loop_ _Residue_seq_code _Residue_label 1 VAL 2 PHE 3 ALA 4 SER 5 LEU 6 PRO 7 GLY 8 ILE 9 ILE 10 PHE 11 THR 12 ARG 13 SER 14 GLN 15 LYS 16 GLU 17 GLY 18 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2RRS "Nmr Structure Of Lc4 Transmembrane Segment Of Ccr5" 100.00 18 100.00 100.00 1.29e-02 DBJ BAF84821 "unnamed protein product [Homo sapiens]" 100.00 352 100.00 100.00 7.63e-02 DBJ BAG73996 "chemokine (C-C motif) receptor 5 [synthetic construct]" 100.00 352 100.00 100.00 7.63e-02 EMBL CAA62796 "CC-CKR5 [Homo sapiens]" 100.00 352 100.00 100.00 7.63e-02 EMBL CAA67767 "CCR5 chemokine receptor mutant [Homo sapiens]" 100.00 215 100.00 100.00 4.60e-02 GB AAB09551 "CCR5 [Homo sapiens]" 100.00 215 100.00 100.00 4.60e-02 GB AAB17071 "CC chemokine receptor 5 [Homo sapiens]" 100.00 352 100.00 100.00 7.63e-02 GB AAB57793 "ccr5 [Homo sapiens]" 100.00 352 100.00 100.00 7.63e-02 GB AAB58446 "CC chemokine receptor 5 [Pan troglodytes]" 100.00 352 100.00 100.00 7.63e-02 GB AAB62553 "CC chemokine receptor-5 [Gorilla gorilla]" 100.00 352 100.00 100.00 7.41e-02 REF NP_000570 "C-C chemokine receptor type 5 [Homo sapiens]" 100.00 352 100.00 100.00 7.63e-02 REF NP_001009046 "C-C chemokine receptor type 5 [Pan troglodytes]" 100.00 352 100.00 100.00 7.63e-02 REF NP_001093638 "C-C chemokine receptor type 5 [Homo sapiens]" 100.00 352 100.00 100.00 7.63e-02 REF NP_001128969 "C-C chemokine receptor type 5 [Pongo abelii]" 100.00 352 100.00 100.00 7.56e-02 REF NP_001244145 "C-C chemokine receptor type 5 [Callithrix jacchus]" 94.44 352 100.00 100.00 1.98e-01 SP O97881 "RecName: Full=C-C chemokine receptor type 5; Short=C-C CKR-5; Short=CC-CKR-5; Short=CCR-5; Short=CCR5; AltName: CD_antigen=CD19" 100.00 352 100.00 100.00 7.56e-02 SP O97883 "RecName: Full=C-C chemokine receptor type 5; Short=C-C CKR-5; Short=CC-CKR-5; Short=CCR-5; Short=CCR5; AltName: CD_antigen=CD19" 100.00 352 100.00 100.00 6.41e-02 SP P51681 "RecName: Full=C-C chemokine receptor type 5; Short=C-C CKR-5; Short=CC-CKR-5; Short=CCR-5; Short=CCR5; AltName: Full=CHEMR13; A" 100.00 352 100.00 100.00 7.63e-02 SP P56439 "RecName: Full=C-C chemokine receptor type 5; Short=C-C CKR-5; Short=CC-CKR-5; Short=CCR-5; Short=CCR5; AltName: CD_antigen=CD19" 100.00 352 100.00 100.00 7.41e-02 SP P56440 "RecName: Full=C-C chemokine receptor type 5; Short=C-C CKR-5; Short=CC-CKR-5; Short=CCR-5; Short=CCR5; AltName: CD_antigen=CD19" 100.00 352 100.00 100.00 7.63e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LC4 Human 9606 Eukaryota Metazoa Homo sapiens 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 $LC4 '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 $LC4 2 mM 'natural abundance' phosphate 80 mM 'natural abundance' 'sodium dodecyl-d25 sulfate (SDS)' 200 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 500 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 293 . K pH 4.5 . pH pressure 1 . atm 'ionic strength' 280 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details TSP 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 TSP 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 DQF-COSY' '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 LC4 _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 VAL HA H 3.756 0 1 2 2 2 PHE HA H 4.474 0 1 3 3 3 ALA HA H 4.219 0 1 4 4 4 SER HA H 4.5 0 1 5 5 5 LEU HA H 4.268 0 1 6 6 6 PRO HA H 4.35 0 1 7 7 7 GLY HA2 H 3.995 0 2 8 7 7 GLY HA3 H 3.995 0 2 9 8 8 ILE HA H 3.96 0 1 10 9 9 ILE HA H 3.978 0 1 11 10 10 PHE HA H 4.529 0 1 12 11 11 THR HA H 4.127 0 1 13 12 12 ARG HA H 4.284 0 1 14 13 13 SER HA H 4.332 0 1 15 14 14 GLN HA H 4.266 0 1 16 15 15 LYS HA H 4.296 0 1 17 16 16 GLU HA H 4.302 0 1 18 17 17 GLY HA2 H 3.965 0 2 19 17 17 GLY HA3 H 3.965 0 2 stop_ save_