data_4557 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the active domain of the herpes simplex virus protein ICP47 in water/sodium dodecyl sulfate solution determined by nuclear magnetic resonance spectroscop ; _BMRB_accession_number 4557 _BMRB_flat_file_name bmr4557.str _Entry_type original _Submission_date 1999-12-11 _Accession_date 1999-12-13 _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 Pfaender R. . . 2 Neumann L. . . 3 Zweckstetter M. . . 4 Seger C. . . 5 Holak T. A. . 6 Tampe R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-08-06 original author . stop_ _Original_release_date 2001-08-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The structure of the active domain of the herpes simplex virus protein ICP47 in water/sodium dodecyl sulfate solution determined by nuclear magnetic resonance spectroscop ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 10521276 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pfaender R. . . 2 Neumann L. . . 3 Zweckstetter M. . . 4 Seger C. . . 5 Holak T. A. . 6 Tampe R. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 38 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13692 _Page_last 13698 _Year 1999 _Details . loop_ _Keyword 'herpes simplex virus protein ICP47' 'membrane proteins' NMR structure stop_ save_ ################################## # Molecular system description # ################################## save_system_ICP47 _Saveframe_category molecular_system _Mol_system_name 'herpes simplex virus protein ICP47' _Abbreviation_common ICP47 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ICP47 domain 2-34' $ICP47 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ICP47 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'herpes simplex virus protein ICP47' _Abbreviation_common ICP47 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; SWALEMADTFLDNMRVGPRT YADVRDEINKRGR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 SER 2 3 TRP 3 4 ALA 4 5 LEU 5 6 GLU 6 7 MET 7 8 ALA 8 9 ASP 9 10 THR 10 11 PHE 11 12 LEU 12 13 ASP 13 14 ASN 14 15 MET 15 16 ARG 16 17 VAL 17 18 GLY 18 19 PRO 19 20 ARG 20 21 THR 21 22 TYR 22 23 ALA 23 24 ASP 24 25 VAL 25 26 ARG 26 27 ASP 27 28 GLU 28 29 ILE 29 30 ASN 30 31 LYS 31 32 ARG 32 33 GLY 33 34 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 1QLO "Structure Of The Active Domain Of The Herpes Simplex Virus Protein Icp47 In WaterSODIUM DODECYL SULFATE SOLUTION Determined By " 100.00 34 100.00 100.00 1.34e-14 DBJ BAM73426 "TAP transporter inhibitor ICP47 [Herpes simplex virus (type 1 /strain RH2)]" 100.00 88 100.00 100.00 1.28e-14 EMBL CAA23737 "unnamed protein product [Human herpesvirus 1]" 100.00 55 100.00 100.00 1.15e-14 EMBL CAA25124 "unnamed protein product [Human herpesvirus 1]" 100.00 88 96.97 96.97 7.73e-14 EMBL CAA26066 "unnamed protein product [Human herpesvirus 1]" 100.00 88 96.97 96.97 7.73e-14 EMBL CAA32277 "immediate early protein [Human herpesvirus 1]" 100.00 88 96.97 96.97 7.73e-14 GB AAA45795 "IE mRNA-5 protein [Human herpesvirus 1]" 100.00 88 100.00 100.00 1.17e-14 GB AAA96676 "immediate-early protein Vmw12 [human herpesvirus 1]" 100.00 88 96.97 96.97 7.73e-14 GB ABI63531 "US12 [Human herpesvirus 1]" 100.00 88 100.00 100.00 1.29e-14 GB ACM62302 "TAP transporter inhibitor ICP47 [Human herpesvirus 1]" 100.00 88 96.97 96.97 7.73e-14 GB ADD60016 "TAP transporter inhibitor ICP47 [Human herpesvirus 1]" 100.00 88 100.00 100.00 1.05e-14 REF YP_009137148 "TAP transporter inhibitor ICP47 [Human herpesvirus 1]" 100.00 88 96.97 96.97 7.73e-14 SP P03170 "RecName: Full=ICP47 protein; AltName: Full=Immediate-early protein IE12; AltName: Full=Immediate-early-5; AltName: Full=Infecte" 100.00 88 96.97 96.97 7.73e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ICP47 'herpes simplex virus' . . . . . 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 $ICP47 'chemically synthesized' . . . . . 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 $ICP47 4.7 mM . SDS 560 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ICP47 4.7 mM . SDS 560 mM [U-2H] D2O 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 n/a temperature 307 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref _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 0.0 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref _Mol_system_component_name 'ICP47 domain 2-34' _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 TRP H H 8.66 . . 2 . 2 TRP HA H 4.59 . . 3 . 2 TRP HB2 H 3.30 . . 4 . 2 TRP HB3 H 3.30 . . 5 . 3 ALA H H 7.59 . . 6 . 3 ALA HA H 3.79 . . 7 . 3 ALA HB H 1.13 . . 8 . 4 LEU H H 7.40 . . 9 . 4 LEU HA H 4.02 . . 10 . 4 LEU HB2 H 1.59 . . 11 . 4 LEU HB3 H 1.59 . . 12 . 4 LEU HG H 0.88 . . 13 . 4 LEU HD1 H 0.81 . . 14 . 4 LEU HD2 H 0.81 . . 15 . 5 GLU H H 7.97 . . 16 . 5 GLU HA H 4.07 . . 17 . 5 GLU HB2 H 1.99 . . 18 . 5 GLU HB3 H 1.99 . . 19 . 5 GLU HG2 H 2.31 . . 20 . 5 GLU HG3 H 2.22 . . 21 . 6 MET H H 8.07 . . 22 . 6 MET HA H 4.23 . . 23 . 6 MET HB2 H 2.21 . . 24 . 6 MET HB3 H 2.21 . . 25 . 6 MET HG2 H 1.91 . . 26 . 6 MET HG3 H 1.82 . . 27 . 6 MET HE H 1.23 . . 28 . 7 ALA H H 8.07 . . 29 . 7 ALA HA H 4.04 . . 30 . 7 ALA HB H 1.42 . . 31 . 8 ASP H H 8.16 . . 32 . 8 ASP HA H 4.35 . . 33 . 8 ASP HB2 H 2.75 . . 34 . 8 ASP HB3 H 2.69 . . 35 . 9 THR H H 7.80 . . 36 . 9 THR HA H 4.01 . . 37 . 9 THR HB H 4.20 . . 38 . 9 THR HG2 H 1.10 . . 39 . 10 PHE H H 8.00 . . 40 . 10 PHE HA H 4.35 . . 41 . 10 PHE HB2 H 3.12 . . 42 . 10 PHE HB3 H 3.12 . . 43 . 11 LEU H H 8.29 . . 44 . 11 LEU HA H 3.96 . . 45 . 11 LEU HB2 H 1.80 . . 46 . 11 LEU HB3 H 1.75 . . 47 . 11 LEU HG H 1.50 . . 48 . 11 LEU HD1 H 0.87 . . 49 . 11 LEU HD2 H 0.87 . . 50 . 12 ASP H H 7.59 . . 51 . 12 ASP HA H 4.14 . . 52 . 12 ASP HB2 H 2.72 . . 53 . 12 ASP HB3 H 2.60 . . 54 . 13 ASN H H 7.83 . . 55 . 13 ASN HA H 4.55 . . 56 . 13 ASN HB2 H 2.74 . . 57 . 13 ASN HB3 H 2.74 . . 58 . 14 MET H H 7.78 . . 59 . 14 MET HA H 4.29 . . 60 . 14 MET HB2 H 1.94 . . 61 . 14 MET HB3 H 1.94 . . 62 . 14 MET HG2 H 2.38 . . 63 . 14 MET HG3 H 2.32 . . 64 . 15 ARG H H 7.93 . . 65 . 15 ARG HA H 4.25 . . 66 . 15 ARG HB2 H 1.90 . . 67 . 15 ARG HB3 H 1.90 . . 68 . 15 ARG HG2 H 1.80 . . 69 . 15 ARG HG3 H 1.80 . . 70 . 15 ARG HD2 H 2.07 . . 71 . 15 ARG HD3 H 2.07 . . 72 . 16 VAL H H 7.63 . . 73 . 16 VAL HA H 4.18 . . 74 . 16 VAL HB H 2.12 . . 75 . 16 VAL HG1 H 0.88 . . 76 . 16 VAL HG2 H 0.88 . . 77 . 17 GLY H H 7.91 . . 78 . 17 GLY HA2 H 4.08 . . 79 . 17 GLY HA3 H 4.08 . . 80 . 20 THR H H 8.03 . . 81 . 20 THR HA H 4.38 . . 82 . 21 TYR H H 8.11 . . 83 . 21 TYR HA H 4.27 . . 84 . 21 TYR HB2 H 3.04 . . 85 . 21 TYR HB3 H 2.94 . . 86 . 22 ALA H H 7.88 . . 87 . 22 ALA HA H 3.92 . . 88 . 22 ALA HB H 1.33 . . 89 . 23 ASP H H 7.88 . . 90 . 23 ASP HA H 4.45 . . 91 . 23 ASP HB2 H 2.75 . . 92 . 24 VAL H H 7.78 . . 93 . 24 VAL HA H 3.70 . . 94 . 24 VAL HB H 2.17 . . 95 . 24 VAL HG1 H 0.98 . . 96 . 24 VAL HG2 H 0.89 . . 97 . 25 ARG H H 8.13 . . 98 . 25 ARG HA H 3.82 . . 99 . 25 ARG HB2 H 1.83 . . 100 . 25 ARG HB3 H 1.73 . . 101 . 25 ARG HG2 H 1.65 . . 102 . 25 ARG HG3 H 1.58 . . 103 . 25 ARG HD2 H 3.11 . . 104 . 25 ARG HD3 H 3.11 . . 105 . 26 ASP H H 7.92 . . 106 . 26 ASP HA H 4.42 . . 107 . 26 ASP HB2 H 2.72 . . 108 . 26 ASP HB3 H 2.64 . . 109 . 27 GLU H H 7.81 . . 110 . 27 GLU HA H 4.11 . . 111 . 27 GLU HB2 H 2.38 . . 112 . 27 GLU HB3 H 2.38 . . 113 . 27 GLU HG2 H 2.27 . . 114 . 27 GLU HG3 H 1.95 . . 115 . 28 ILE H H 7.94 . . 116 . 28 ILE HA H 3.76 . . 117 . 28 ILE HB H 1.66 . . 118 . 28 ILE HG12 H 0.87 . . 119 . 28 ILE HG13 H 0.87 . . 120 . 28 ILE HG2 H 0.78 . . 121 . 29 ASN H H 8.04 . . 122 . 29 ASN HA H 4.58 . . 123 . 29 ASN HB2 H 2.81 . . 124 . 29 ASN HB3 H 2.81 . . 125 . 30 LYS H H 7.85 . . 126 . 30 LYS HA H 4.15 . . 127 . 30 LYS HB2 H 1.81 . . 128 . 30 LYS HB3 H 1.81 . . 129 . 30 LYS HG2 H 1.49 . . 130 . 30 LYS HG3 H 1.49 . . 131 . 30 LYS HD2 H 1.39 . . 132 . 30 LYS HD3 H 1.39 . . 133 . 30 LYS HE2 H 3.09 . . 134 . 30 LYS HE3 H 3.09 . . 135 . 31 ARG H H 7.76 . . 136 . 31 ARG HA H 4.23 . . 137 . 31 ARG HB2 H 1.81 . . 138 . 31 ARG HB3 H 1.81 . . 139 . 31 ARG HG2 H 1.68 . . 140 . 31 ARG HG3 H 1.68 . . 141 . 32 GLY H H 8.01 . . 142 . 32 GLY HA2 H 3.91 . . 143 . 32 GLY HA3 H 3.91 . . 144 . 33 ARG H H 7.68 . . 145 . 33 ARG HA H 4.11 . . 146 . 33 ARG HB2 H 1.81 . . 147 . 33 ARG HB3 H 1.67 . . 148 . 33 ARG HG2 H 1.56 . . 149 . 33 ARG HG3 H 1.56 . . 150 . 33 ARG HD2 H 3.12 . . 151 . 33 ARG HD3 H 3.12 . . stop_ save_