data_17395 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The 27-residue N- terminus CCR5-peptide in a ternary complex with HIV-1 gp120 and a CD4-mimic peptide ; _BMRB_accession_number 17395 _BMRB_flat_file_name bmr17395.str _Entry_type original _Submission_date 2011-01-06 _Accession_date 2011-01-06 _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 Schnur Einat . . 2 Noah Eran . . 3 Ayzenshtat Inbal . . 4 Sargsyan Hasmik . . 5 Inuib Tatsuya . . 6 Ding Fa-Xiang . . 7 Arshava Boris . . 8 Sagi Yael . . 9 Kessler Naama . . 10 Levy Rina . . 11 Scherf Tali . . 12 Naider Fred . . 13 Anglister Jacob . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-28 update BMRB 'update entry citation' 2011-02-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The conformation and orientation of a 27-residue CCR5 peptide in a ternary complex with HIV-1 gp120 and a CD4-mimic peptide.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21763489 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schnur Einat . . 2 Noah Eran . . 3 Ayzenshtat Inbal . . 4 Sargsyan Hasmik . . 5 Inui Tatsuya . . 6 Ding Fa-Xiang . . 7 Arshava Boris . . 8 Sagi Yael . . 9 Kessler Naama . . 10 Levy Rina . . 11 Scherf Tali . . 12 Naider Fred . . 13 Anglister Jacob . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 410 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 778 _Page_last 797 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CCR5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CCR5 $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 CCR5 _Molecular_mass 3357.671 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; MDYQVSSPIXDINXYTSEPA QKINVKQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 TYR 4 GLN 5 VAL 6 SER 7 SER 8 PRO 9 ILE 10 TYS 11 ASP 12 ILE 13 ASN 14 TYS 15 TYR 16 THR 17 SER 18 GLU 19 PRO 20 ALA 21 GLN 22 LYS 23 ILE 24 ASN 25 VAL 26 LYS 27 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2L87 "The 27-Residue N-Terminus Ccr5-Peptide In A Ternary Complex With Hiv-1 Gp120 And A Cd4-Mimic Peptide" 100.00 27 100.00 100.00 2.13e-07 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_TYS _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-SULFO-L-TYROSINE _BMRB_code . _PDB_code TYS _Standard_residue_derivative . _Molecular_mass 261.252 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 13:16:12 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? S S S . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO3 HO3 H . 0 . ? HXT HXT H . 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 SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH S ? ? DOUB S O1 ? ? DOUB S O2 ? ? SING S O3 ? ? SING O3 HO3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $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' gp120/CD4mimic 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' H2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' 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 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_pH_7.0_300_mM_NaCl _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH 'ionic strength' 300 . mM 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 TMS H 1 'methyl protons' ppm 0.00 external indirect . . . 1 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 NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $pH_7.0_300_mM_NaCl _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CCR5 _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 2 2 ASP H H 8.118 . 1 2 2 2 ASP HA H 4.436 . 1 3 3 3 TYR H H 8.226 . 1 4 3 3 TYR HA H 4.546 . 1 5 3 3 TYR HB2 H 2.938 . 2 6 3 3 TYR HB3 H 3.052 . 2 7 3 3 TYR HD1 H 7.120 . 2 8 3 3 TYR HD2 H 7.120 . 2 9 3 3 TYR HE1 H 6.831 . 2 10 3 3 TYR HE2 H 6.831 . 2 11 4 4 GLN H H 8.316 . 1 12 4 4 GLN HA H 4.350 . 1 13 4 4 GLN HG2 H 2.283 . 2 14 4 4 GLN HG3 H 2.283 . 2 15 4 4 GLN HE21 H 7.536 . 2 16 4 4 GLN HE22 H 7.536 . 2 17 5 5 VAL H H 8.122 . 1 18 5 5 VAL HA H 4.117 . 1 19 5 5 VAL HB H 2.093 . 1 20 5 5 VAL HG1 H 0.952 . 4 21 5 5 VAL HG2 H 0.952 . 4 22 6 6 SER H H 8.359 . 1 23 6 6 SER HA H 4.505 . 1 24 6 6 SER HB2 H 3.865 . 2 25 6 6 SER HB3 H 3.865 . 2 26 7 7 SER H H 8.265 . 1 27 7 7 SER HB2 H 3.849 . 2 28 7 7 SER HB3 H 3.849 . 2 29 8 8 PRO HA H 4.396 . 1 30 8 8 PRO HB2 H 1.739 . 2 31 8 8 PRO HB3 H 2.175 . 2 32 8 8 PRO HG2 H 1.986 . 2 33 8 8 PRO HG3 H 1.986 . 2 34 8 8 PRO HD2 H 3.715 . 2 35 8 8 PRO HD3 H 3.785 . 2 36 9 9 ILE H H 7.972 . 1 37 9 9 ILE HA H 4.030 . 1 38 9 9 ILE HB H 1.699 . 1 39 9 9 ILE HG12 H 1.072 . 9 40 9 9 ILE HG13 H 1.331 . 9 41 9 9 ILE HG2 H 0.789 . 4 42 9 9 ILE HD1 H 0.735 . 1 43 10 10 TYS H H 8.074 . 1 44 10 10 TYS HA H 4.687 . 1 45 10 10 TYS HB2 H 2.944 . 2 46 10 10 TYS HB3 H 3.169 . 2 47 10 10 TYS HD1 H 7.222 . 2 48 10 10 TYS HD2 H 7.222 . 2 49 10 10 TYS HE1 H 7.196 . 2 50 10 10 TYS HE2 H 7.196 . 2 51 11 11 ASP H H 8.224 . 1 52 11 11 ASP HA H 4.668 . 1 53 11 11 ASP HB2 H 2.613 . 2 54 11 11 ASP HB3 H 2.746 . 2 55 12 12 ILE H H 8.109 . 1 56 12 12 ILE HA H 4.096 . 1 57 12 12 ILE HB H 1.863 . 1 58 12 12 ILE HG12 H 1.203 . 9 59 12 12 ILE HG13 H 1.441 . 9 60 12 12 ILE HG2 H 0.896 . 4 61 12 12 ILE HD1 H 0.842 . 1 62 13 13 ASN H H 8.407 . 1 63 13 13 ASN HA H 4.652 . 1 64 13 13 ASN HB2 H 2.666 . 2 65 13 13 ASN HB3 H 2.666 . 2 66 13 13 ASN HD21 H 7.643 . 2 67 13 13 ASN HD22 H 6.894 . 2 68 14 14 TYS H H 8.046 . 1 69 14 14 TYS HA H 4.463 . 1 70 14 14 TYS HB2 H 2.976 . 2 71 14 14 TYS HB3 H 3.005 . 2 72 14 14 TYS HD1 H 7.065 . 2 73 14 14 TYS HD2 H 7.065 . 2 74 14 14 TYS HE1 H 7.174 . 2 75 14 14 TYS HE2 H 7.174 . 2 76 15 15 TYR H H 8.020 . 1 77 15 15 TYR HA H 4.558 . 1 78 15 15 TYR HB2 H 2.937 . 2 79 15 15 TYR HB3 H 3.089 . 2 80 15 15 TYR HD1 H 7.137 . 2 81 15 15 TYR HD2 H 7.137 . 2 82 15 15 TYR HE1 H 6.840 . 2 83 15 15 TYR HE2 H 6.840 . 2 84 16 16 THR H H 7.914 . 1 85 16 16 THR HA H 4.349 . 1 86 16 16 THR HB H 4.227 . 1 87 16 16 THR HG2 H 1.184 . 1 88 17 17 SER H H 8.169 . 1 89 17 17 SER HA H 4.449 . 1 90 17 17 SER HB2 H 3.876 . 2 91 17 17 SER HB3 H 3.876 . 2 92 18 18 GLU H H 8.317 . 1 93 18 18 GLU HA H 4.586 . 1 94 19 19 PRO HA H 4.591 . 1 95 19 19 PRO HB2 H 1.903 . 2 96 19 19 PRO HB3 H 2.271 . 2 97 19 19 PRO HG2 H 2.026 . 2 98 19 19 PRO HG3 H 2.026 . 2 99 19 19 PRO HD2 H 3.681 . 2 100 19 19 PRO HD3 H 3.787 . 2 101 20 20 ALA H H 8.344 . 1 102 20 20 ALA HA H 4.260 . 1 103 20 20 ALA HB H 1.385 . 1 104 21 21 GLN H H 8.229 . 1 105 21 21 GLN HA H 4.314 . 1 106 21 21 GLN HB2 H 1.985 . 2 107 21 21 GLN HG2 H 2.366 . 2 108 21 21 GLN HE21 H 7.551 . 2 109 21 21 GLN HE22 H 7.551 . 2 110 22 22 LYS H H 8.296 . 1 111 22 22 LYS HA H 4.314 . 1 112 22 22 LYS HB2 H 1.753 . 2 113 22 22 LYS HB3 H 1.808 . 2 114 22 22 LYS HG2 H 1.385 . 2 115 22 22 LYS HG3 H 1.385 . 2 116 23 23 ILE H H 8.108 . 1 117 23 23 ILE HA H 4.175 . 1 118 23 23 ILE HB H 1.864 . 1 119 23 23 ILE HG12 H 1.198 . 9 120 23 23 ILE HG13 H 1.442 . 9 121 23 23 ILE HG2 H 0.896 . 4 122 23 23 ILE HD1 H 0.844 . 1 123 24 24 ASN H H 8.530 . 1 124 24 24 ASN HA H 4.697 . 1 125 24 24 ASN HB2 H 2.734 . 2 126 24 24 ASN HB3 H 2.829 . 2 127 24 24 ASN HD21 H 7.575 . 2 128 24 24 ASN HD22 H 6.897 . 2 129 25 25 VAL H H 8.046 . 1 130 25 25 VAL HA H 4.124 . 1 131 25 25 VAL HB H 2.095 . 1 132 25 25 VAL HG1 H 0.924 . 4 133 25 25 VAL HG2 H 0.924 . 4 134 26 26 LYS H H 8.352 . 1 135 26 26 LYS HA H 4.351 . 1 136 26 26 LYS HB2 H 1.767 . 2 137 26 26 LYS HB3 H 1.862 . 2 138 26 26 LYS HG2 H 1.467 . 2 139 26 26 LYS HG3 H 1.467 . 2 140 27 27 GLN H H 8.027 . 1 stop_ save_