data_4212 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Synthetic peptide corresponding to the major immunogen site of FMD virus ; _BMRB_accession_number 4212 _BMRB_flat_file_name bmr4212.str _Entry_type original _Submission_date 1998-05-04 _Accession_date 1998-05-04 _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 Petit M. C. . 2 Benkirane N. . . 3 Guichard G. . . 4 'Phan Chan Du' A. . . 5 Marraud M. . . 6 Cung M. T. . 7 Briand J. P. . 8 Muller S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-02-23 original BMRB . stop_ _Original_release_date 1998-05-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a retro-inverso peptide analogue mimicking the foot-and-mouth disease virus major antigenic site : structural basis for its antigenic crossreactivity with the parent peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99121111 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petit M. C. . 2 Benkirane N. . . 3 Guichard G. . . 4 'Phan Chan Du' A. . . 5 Marraud M. . . 6 Cung M. T. . 7 Briand J. P. . 8 Muller S. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 274 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3686 _Page_last 3692 _Year 1999 _Details . loop_ _Keyword 'synthetic peptide, antigen' stop_ save_ ################################## # Molecular system description # ################################## save_system_FMDV_peptide _Saveframe_category molecular_system _Mol_system_name 'synthetic L-peptide corresponding the the G-H loop of the foot-and-mouth disease virus VP1 protein' _Abbreviation_common 'FMDV peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FMDV peptide' $FMDV_peptide 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_FMDV_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'FMDV peptide' _Abbreviation_common 'FMDV peptide' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; XSGVRGDFGSLAPRVARQL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 141 AAC 2 142 SER 3 143 GLY 4 144 VAL 5 145 ARG 6 146 GLY 7 147 ASP 8 148 PHE 9 149 GLY 10 150 SER 11 151 LEU 12 152 ALA 13 153 PRO 14 154 ARG 15 155 VAL 16 156 ALA 17 157 ARG 18 158 GLN 19 159 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AAC _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYLAMINO-ACETIC ACID' _BMRB_code . _PDB_code AAC _Standard_residue_derivative . _Molecular_mass 117.103 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:40:42 2011 ; 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 . ? N1 N1 N . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? HC21 HC21 H . 0 . ? HC22 HC22 H . 0 . ? HC41 HC41 H . 0 . ? HC42 HC42 H . 0 . ? HC43 HC43 H . 0 . ? HN1 HN1 H . 0 . ? HO1 HO1 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 C1 C2 ? ? SING C1 O1 ? ? DOUB C1 O2 ? ? SING C2 N1 ? ? SING C2 HC21 ? ? SING C2 HC22 ? ? SING C3 C4 ? ? SING C3 N1 ? ? DOUB C3 O3 ? ? SING C4 HC41 ? ? SING C4 HC42 ? ? SING C4 HC43 ? ? SING N1 HN1 ? ? SING O1 HO1 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FMDV_peptide 'foot-and-mouth disease virus' 12110 . . Aphthovirus . 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 $FMDV_peptide '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 $FMDV_peptide 3 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_1 save_ save_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 5.7 . n/a pressure 1 . atm temperature 285 . K 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_chemical_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label COSY TOCSY ROESY NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'FMDV peptide' _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 SER H H 8.574 . 1 2 . 2 SER HA H 4.471 . 1 3 . 2 SER HB2 H 3.933 . 1 4 . 2 SER HB3 H 3.933 . 1 5 . 3 GLY H H 8.657 . 1 6 . 3 GLY HA2 H 3.980 . 1 7 . 3 GLY HA3 H 3.980 . 1 8 . 4 VAL H H 8.102 . 1 9 . 4 VAL HA H 4.120 . 1 10 . 4 VAL HB H 2.069 . 1 11 . 4 VAL HG1 H 0.932 . 1 12 . 4 VAL HG2 H 0.932 . 1 13 . 5 ARG H H 8.644 . 1 14 . 5 ARG HA H 4.348 . 1 15 . 5 ARG HB2 H 1.890 . 2 16 . 5 ARG HB3 H 1.810 . 2 17 . 5 ARG HG2 H 1.669 . 1 18 . 5 ARG HG3 H 1.669 . 1 19 . 5 ARG HD2 H 3.210 . 1 20 . 5 ARG HD3 H 3.210 . 1 21 . 5 ARG HE H 7.356 . 1 22 . 6 GLY H H 8.481 . 1 23 . 6 GLY HA2 H 3.889 . 1 24 . 6 GLY HA3 H 3.889 . 1 25 . 7 ASP H H 8.271 . 1 26 . 7 ASP HA H 4.597 . 1 27 . 7 ASP HB2 H 2.616 . 2 28 . 7 ASP HB3 H 2.559 . 2 29 . 8 PHE H H 8.411 . 1 30 . 8 PHE HA H 4.583 . 1 31 . 8 PHE HB2 H 3.223 . 2 32 . 8 PHE HB3 H 3.050 . 2 33 . 8 PHE HD1 H 3.050 . 1 34 . 8 PHE HD2 H 3.050 . 1 35 . 8 PHE HE1 H 7.364 . 1 36 . 8 PHE HE2 H 7.364 . 1 37 . 9 GLY H H 8.518 . 1 38 . 9 GLY HA2 H 3.961 . 2 39 . 9 GLY HA3 H 3.888 . 2 40 . 10 SER H H 8.237 . 1 41 . 10 SER HA H 4.431 . 1 42 . 10 SER HB2 H 3.882 . 1 43 . 10 SER HB3 H 3.882 . 1 44 . 11 LEU H H 8.368 . 1 45 . 11 LEU HA H 4.385 . 1 46 . 11 LEU HB2 H 1.628 . 1 47 . 11 LEU HB3 H 1.628 . 1 48 . 11 LEU HG H 1.628 . 1 49 . 11 LEU HD1 H 0.866 . 1 50 . 11 LEU HD2 H 0.866 . 1 51 . 12 ALA H H 8.278 . 1 52 . 12 ALA HA H 4.553 . 1 53 . 12 ALA HB H 1.348 . 1 54 . 13 PRO HA H 4.401 . 1 55 . 13 PRO HB2 H 2.298 . 2 56 . 13 PRO HB3 H 2.023 . 2 57 . 13 PRO HG2 H 1.870 . 1 58 . 13 PRO HG3 H 1.870 . 1 59 . 13 PRO HD2 H 3.802 . 2 60 . 13 PRO HD3 H 3.636 . 2 61 . 14 ARG H H 8.602 . 1 62 . 14 ARG HA H 4.308 . 1 63 . 14 ARG HB2 H 1.796 . 1 64 . 14 ARG HB3 H 1.796 . 1 65 . 14 ARG HG2 H 1.647 . 1 66 . 14 ARG HG3 H 1.647 . 1 67 . 14 ARG HD2 H 3.209 . 1 68 . 14 ARG HD3 H 3.209 . 1 69 . 14 ARG HE H 7.266 . 1 70 . 15 VAL H H 8.320 . 1 71 . 15 VAL HA H 4.102 . 1 72 . 15 VAL HB H 2.040 . 1 73 . 15 VAL HG1 H 0.939 . 1 74 . 15 VAL HG2 H 0.939 . 1 75 . 16 ALA H H 8.578 . 1 76 . 16 ALA HA H 4.296 . 1 77 . 16 ALA HB H 1.381 . 1 78 . 17 ARG H H 8.444 . 1 79 . 17 ARG HA H 4.290 . 1 80 . 17 ARG HB2 H 1.802 . 1 81 . 17 ARG HB3 H 1.802 . 1 82 . 17 ARG HG2 H 1.642 . 1 83 . 17 ARG HG3 H 1.642 . 1 84 . 17 ARG HD2 H 3.164 . 1 85 . 17 ARG HD3 H 3.164 . 1 86 . 18 GLN H H 8.595 . 1 87 . 18 GLN HA H 4.333 . 1 88 . 18 GLN HB2 H 2.119 . 2 89 . 18 GLN HB3 H 2.003 . 2 90 . 18 GLN HG2 H 2.386 . 1 91 . 18 GLN HG3 H 2.386 . 1 92 . 19 LEU H H 8.220 . 1 93 . 19 LEU HA H 4.191 . 1 94 . 19 LEU HB2 H 1.603 . 1 95 . 19 LEU HB3 H 1.603 . 1 96 . 19 LEU HG H 0.927 . 1 97 . 19 LEU HD1 H 0.863 . 1 98 . 19 LEU HD2 H 0.863 . 1 stop_ save_