data_18335 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and orientation of the gH625-644 membrane interacting region of herpes simplex virus type 1 in a membrane mimetic system. ; _BMRB_accession_number 18335 _BMRB_flat_file_name bmr18335.str _Entry_type original _Submission_date 2012-03-19 _Accession_date 2012-03-19 _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 Isernia Carla . . 2 Galdiero Stefania . . 3 Russo Luigi . . 4 Falanga Annarita . . 5 Cantisani Marco . . 6 Vitiello MariaTeresa . . 7 Fattorusso Roberto . . 8 Malgieri Gaetano . . 9 Galdiero Massimiliano . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-14 update BMRB 'update entry citation' 2012-04-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and orientation of the gH625-644 membrane interacting region of herpes simplex virus type 1 in a membrane mimetic system.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22397737 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Galdiero Stefania . . 2 Russo Luigi . . 3 Falanga Annarita . . 4 Cantisani Marco . . 5 Vitiello Mariateresa . . 6 Fattorusso Roberto . . 7 Malgieri Gaetano . . 8 Galdiero Massimiliano . . 9 Isernia Carla . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3121 _Page_last 3128 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name gH625-644 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label gH625-644 $gH625-644 'ACETYL GROUP' $entity_ACE N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE $entity_NHH 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_gH625-644 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2302.661 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence HGLASTLTRWAHYNALIRAF loop_ _Residue_seq_code _Residue_label 1 HIS 2 GLY 3 LEU 4 ALA 5 SER 6 THR 7 LEU 8 THR 9 ARG 10 TRP 11 ALA 12 HIS 13 TYR 14 ASN 15 ALA 16 LEU 17 ILE 18 ARG 19 ALA 20 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 15647 HSV-1_gH_protein,_gH626-644_fusion_peptide 95.00 19 100.00 100.00 3.19e-03 BMRB 16699 HSV-1_gH_protein,_gH617-644_fusion_peptide 100.00 28 100.00 100.00 1.70e-04 PDB 2LQY "Structure And Orientation Of The Gh625-644 Membrane Interacting Region Of Herpes Simplex Virus Type 1 In A Membrane Mimetic Sys" 100.00 20 100.00 100.00 4.14e-04 DBJ BAM73371 "envelope glycoprotein H [Herpes simplex virus (type 1 /strain RH2)]" 100.00 838 100.00 100.00 1.28e-03 EMBL CAA27534 "unnamed protein product [Human herpesvirus 1]" 100.00 838 100.00 100.00 1.27e-03 EMBL CAA32335 "virion glycoprotein H [Human herpesvirus 1]" 100.00 838 100.00 100.00 1.27e-03 GB AAA45815 "glycoprotein H precursor [Human herpesvirus 1]" 100.00 838 100.00 100.00 1.32e-03 GB AAG17895 "glycoprotein H [human herpesvirus 1]" 100.00 838 100.00 100.00 1.32e-03 GB ABI63484 "UL22 [Human herpesvirus 1]" 100.00 838 100.00 100.00 1.32e-03 GB ACM62244 "envelope glycoprotein H [Human herpesvirus 1]" 100.00 838 100.00 100.00 1.27e-03 GB ADD59995 "envelope glycoprotein H [Human herpesvirus 1]" 100.00 838 100.00 100.00 1.28e-03 REF YP_009137096 "envelope glycoprotein H [Human herpesvirus 1]" 100.00 838 100.00 100.00 1.27e-03 SP P06477 "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor" 100.00 838 100.00 100.00 1.27e-03 SP P08356 "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor" 100.00 838 100.00 100.00 1.32e-03 SP Q9DHD5 "RecName: Full=Envelope glycoprotein H; Short=gH; Flags: Precursor [Herpes simplex virus (type 1 / strain F)]" 100.00 838 100.00 100.00 1.32e-03 stop_ save_ ############# # Ligands # ############# save_ACE _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Molecular_mass 44.053 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_NHH _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE _BMRB_code NHH _PDB_code NHH _Molecular_mass 224.266 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HN31 HN31 H . 0 . ? HN32 HN32 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? HN71 HN71 H . 0 . ? HN72 HN72 H . 0 . ? HN81 HN81 H . 0 . ? HN82 HN82 H . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? N4 N4 N . 0 . ? N5 N5 N . 0 . ? N6 N6 N . 0 . ? N7 N7 N . 0 . ? N8 N8 N . 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 N7 C8 ? ? SING N7 HN71 ? ? SING N7 HN72 ? ? SING C8 N8 ? ? DOUB C8 N6 ? ? SING N8 HN81 ? ? SING N8 HN82 ? ? SING N6 N5 ? ? DOUB N5 C4 ? ? SING C4 C5 ? ? SING C4 C3 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C1 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C3 C2 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C2 C1 ? ? SING C2 H21 ? ? SING C2 H22 ? ? DOUB C1 N1 ? ? SING N1 N2 ? ? DOUB N2 C7 ? ? SING C7 N3 ? ? SING C7 N4 ? ? SING N3 HN31 ? ? SING N3 HN32 ? ? SING N4 HN41 ? ? SING N4 HN42 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gH625-644 HSV-1 10298 Viruses . Simplexvirus . 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 $gH625-644 'chemical synthesis' . . . . . $entity_ACE 'chemical synthesis' . . . . . $entity_NHH 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $gH625-644 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 273 . K pH 6 . pH 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 0.00 internal direct . . . 1.000000000 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 COSY' '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 gH625-644 _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 HIS HB2 H 3.27 0.01 2 2 1 1 HIS HB3 H 3.07 0.01 2 3 1 1 HIS HD2 H 7.30 0.01 1 4 1 1 HIS HE1 H 8.35 0.01 1 5 2 2 GLY H H 8.14 0.01 1 6 2 2 GLY HA2 H 4.19 0.01 2 7 2 2 GLY HA3 H 3.81 0.01 2 8 3 3 LEU H H 9.04 0.01 1 9 3 3 LEU HA H 4.04 0.01 1 10 3 3 LEU HB2 H 1.66 0.01 2 11 3 3 LEU HG H 1.55 0.01 1 12 3 3 LEU HD1 H 0.80 0.01 2 13 4 4 ALA H H 8.79 0.01 1 14 4 4 ALA HA H 3.93 0.01 1 15 4 4 ALA HB H 1.39 0.01 1 16 5 5 SER H H 7.83 0.01 1 17 5 5 SER HA H 3.90 0.01 1 18 5 5 SER HB2 H 3.86 0.01 2 19 5 5 SER HB3 H 3.83 0.01 2 20 6 6 THR H H 8.01 0.01 1 21 6 6 THR HA H 3.90 0.01 1 22 6 6 THR HG2 H 1.17 0.01 1 23 7 7 LEU H H 7.60 0.01 1 24 7 7 LEU HA H 4.03 0.01 1 25 7 7 LEU HB2 H 1.72 0.01 2 26 7 7 LEU HG H 1.57 0.01 1 27 7 7 LEU HD1 H 1.22 0.01 2 28 8 8 THR H H 7.42 0.01 1 29 8 8 THR HA H 4.05 0.01 1 30 8 8 THR HB H 3.87 0.01 1 31 9 9 ARG H H 7.65 0.01 1 32 9 9 ARG HA H 4.04 0.01 1 33 9 9 ARG HB3 H 1.79 0.01 2 34 9 9 ARG HG2 H 1.62 0.01 2 35 10 10 TRP H H 7.94 0.01 1 36 10 10 TRP HA H 4.49 0.01 1 37 10 10 TRP HB2 H 3.21 0.01 2 38 10 10 TRP HB3 H 3.40 0.01 2 39 10 10 TRP HD1 H 7.27 0.01 1 40 10 10 TRP HE1 H 10.55 0.01 1 41 10 10 TRP HZ2 H 7.35 0.01 1 42 10 10 TRP HH2 H 7.33 0.01 1 43 11 11 ALA H H 8.20 0.01 1 44 11 11 ALA HA H 3.95 0.01 1 45 11 11 ALA HB H 1.30 0.01 1 46 12 12 HIS H H 7.53 0.01 1 47 12 12 HIS HA H 4.37 0.01 1 48 12 12 HIS HB2 H 2.78 0.01 2 49 12 12 HIS HB3 H 3.09 0.01 2 50 12 12 HIS HD2 H 6.90 0.01 1 51 12 12 HIS HE1 H 8.45 0.01 1 52 13 13 TYR H H 8.02 0.01 1 53 13 13 TYR HA H 4.02 0.01 1 54 13 13 TYR HB3 H 3.04 0.01 2 55 13 13 TYR HD2 H 6.99 0.01 3 56 13 13 TYR HE2 H 6.71 0.01 3 57 14 14 ASN H H 8.18 0.01 1 58 14 14 ASN HA H 4.25 0.01 1 59 14 14 ASN HB3 H 2.52 0.01 2 60 14 14 ASN HD21 H 6.66 0.01 2 61 14 14 ASN HD22 H 7.32 0.01 2 62 15 15 ALA H H 7.77 0.01 1 63 15 15 ALA HA H 4.00 0.01 1 64 15 15 ALA HB H 1.35 0.01 1 65 16 16 LEU H H 7.83 0.01 1 66 16 16 LEU HA H 4.11 0.01 1 67 16 16 LEU HB2 H 1.72 0.01 2 68 16 16 LEU HD1 H 0.96 0.01 2 69 17 17 ILE H H 7.52 0.01 1 70 17 17 ILE HA H 3.86 0.01 1 71 17 17 ILE HB H 1.81 0.01 1 72 17 17 ILE HG12 H 1.57 0.01 2 73 17 17 ILE HG13 H 1.12 0.01 2 74 17 17 ILE HD1 H 0.78 0.01 1 75 18 18 ARG H H 7.64 0.01 1 76 18 18 ARG HA H 4.06 0.01 1 77 18 18 ARG HB2 H 1.70 0.01 2 78 18 18 ARG HG2 H 1.35 0.01 2 79 19 19 ALA H H 7.59 0.01 1 80 19 19 ALA HA H 4.13 0.01 1 81 19 19 ALA HB H 1.22 0.01 1 82 20 20 PHE H H 7.41 0.01 1 83 20 20 PHE HA H 4.35 0.01 1 84 20 20 PHE HB2 H 2.94 0.01 2 85 20 20 PHE HB3 H 3.13 0.01 2 86 20 20 PHE HD2 H 6.83 0.01 3 87 20 20 PHE HE2 H 6.96 0.01 3 stop_ save_