data_15052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HPRP-173-195-D178N SOLUTION STRUCTURE ; _BMRB_accession_number 15052 _BMRB_flat_file_name bmr15052.str _Entry_type original _Submission_date 2006-11-27 _Accession_date 2006-11-27 _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 Saviano G. . . 2 Tancredi T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-07 update BMRB 'Complete Entry Citation' 2008-08-29 update BMRB 'Update Entry Citation' 2007-02-01 original author 'Original Release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15053 'prion protein fragment 173-195, mutant' 15054 'prion protein fragment 180-195' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of a neurotoxic threonine-rich peptide corresponding to the human prion protein alpha2-helical 180-195 segment, and comparison with full-length alpha2-helix-derived peptides' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18563793 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ronga Luisa . . 2 Palladino Pasquale . . 3 Saviano Gabriella . . 4 Tancredi Teodorico . . 5 Benedetti Ettore . . 6 Ragone Raffaele . . 7 Rossi Filomena . . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_name_full 'Journal of Peptide Science' _Journal_volume 14 _Journal_issue 10 _Journal_CSD 9999 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1096 _Page_last 1102 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'prion protein fragment' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'mutated prion protein fragment' $HPRP-173-195-D178N 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_HPRP-173-195-D178N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HPRP-173-195-D178N _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; NNFVHNCVNITIKQHTVTTT TKG ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 ASN 3 PHE 4 VAL 5 HIS 6 ASN 7 CYS 8 VAL 9 ASN 10 ILE 11 THR 12 ILE 13 LYS 14 GLN 15 HIS 16 THR 17 VAL 18 THR 19 THR 20 THR 21 THR 22 LYS 23 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 15676 V129/D178N_prion_protein 100.00 146 100.00 100.00 1.70e-05 PDB 2IV6 "Hprp-173-195-D178n Solution Structure" 95.65 23 100.00 100.00 1.38e-04 PDB 2K1D "Nmr Studies Of A Pathogenic Mutant (d178n) Of The Human Prion Protein" 100.00 146 100.00 100.00 1.70e-05 PDB 3HEQ "Human Prion Protein Variant D178n With M129" 100.00 142 100.00 100.00 2.56e-05 PDB 3HJX "Human Prion Protein Variant D178n With V129" 100.00 106 100.00 100.00 4.43e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HPRP-173-195-D178N 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 $HPRP-173-195-D178N 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details TRIFLUOROETHANOL-D2 loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HPRP-173-195-D178N . mM 1 2 'natural abundance' TRIFLUOROETHANOL-D2 100 % . . [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address P.GUNTERT . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'B Johnson, One Moon Scientific' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_15N-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _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 pH 5.0 . pH pressure 1.0 . atm temperature 300.0 . K 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm 5.0 internal direct . . . 1.0 $citations $citations 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 NOESY COSY TOCSY 15N-HSQC 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 'mutated prion protein fragment' _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 ASN H H 7.04 0.01 . 2 1 1 ASN HA H 4.51 0.01 . 3 1 1 ASN HB2 H 2.67 0.01 2 4 1 1 ASN HB3 H 2.76 0.01 2 5 1 1 ASN HD21 H 6.73 0.01 2 6 1 1 ASN HD22 H 6.05 0.01 2 7 2 2 ASN H H 7.97 0.01 . 8 2 2 ASN HA H 4.29 0.01 . 9 2 2 ASN HB3 H 2.55 0.01 1 10 2 2 ASN HD21 H 6.64 0.01 2 11 2 2 ASN HD22 H 5.83 0.01 2 12 3 3 PHE H H 7.50 0.01 . 13 3 3 PHE HA H 4.14 0.01 . 14 3 3 PHE HB3 H 3.05 0.01 1 15 3 3 PHE HD1 H 7.03 0.01 1 16 4 4 VAL H H 7.70 0.01 . 17 4 4 VAL HA H 3.41 0.01 . 18 4 4 VAL HB H 1.87 0.01 . 19 4 4 VAL HG1 H 0.78 0.01 1 20 4 4 VAL HG2 H 0.95 0.01 1 21 5 5 HIS H H 7.98 0.01 . 22 5 5 HIS HA H 4.01 0.01 . 23 5 5 HIS HB3 H 3.14 0.01 1 24 5 5 HIS HD2 H 7.11 0.01 . 25 5 5 HIS HE1 H 8.18 0.01 . 26 6 6 ASN H H 8.06 0.01 . 27 6 6 ASN HA H 4.29 0.01 . 28 6 6 ASN HB2 H 2.63 0.01 2 29 6 6 ASN HB3 H 2.85 0.01 2 30 6 6 ASN HD21 H 6.73 0.01 2 31 6 6 ASN HD22 H 6.02 0.01 2 32 7 7 CYS H H 7.88 0.01 . 33 7 7 CYS HA H 3.85 0.01 . 34 7 7 CYS HB2 H 2.61 0.01 2 35 7 7 CYS HB3 H 2.88 0.01 2 36 8 8 VAL H H 8.30 0.01 . 37 8 8 VAL HA H 3.36 0.01 . 38 8 8 VAL HB H 1.99 0.01 . 39 8 8 VAL HG2 H 0.82 0.01 1 40 9 9 ASN H H 7.85 0.01 . 41 9 9 ASN HA H 4.23 0.01 . 42 9 9 ASN HB2 H 2.60 0.01 2 43 9 9 ASN HB3 H 2.81 0.01 2 44 9 9 ASN HD21 H 6.97 0.01 2 45 9 9 ASN HD22 H 5.63 0.01 2 46 10 10 ILE H H 8.28 0.01 . 47 10 10 ILE HA H 3.55 0.01 . 48 10 10 ILE HB H 1.76 0.01 . 49 10 10 ILE HG12 H 1.64 0.01 2 50 10 10 ILE HG13 H 1.00 0.01 2 51 10 10 ILE HD1 H 0.78 0.01 1 52 11 11 THR H H 7.93 0.01 . 53 11 11 THR HA H 3.88 0.01 . 54 11 11 THR HB H 4.31 0.01 . 55 11 11 THR HG2 H 1.10 0.01 1 56 12 12 ILE H H 8.56 0.01 . 57 12 12 ILE HA H 3.56 0.01 . 58 12 12 ILE HB H 1.87 0.01 . 59 12 12 ILE HG12 H 1.70 0.01 2 60 12 12 ILE HG13 H 0.90 0.01 2 61 12 12 ILE HG2 H 0.67 0.01 1 62 12 12 ILE HD1 H 0.75 0.01 1 63 13 13 LYS H H 8.46 0.01 . 64 13 13 LYS HA H 3.83 0.01 . 65 13 13 LYS HB3 H 1.88 0.01 1 66 13 13 LYS HG3 H 1.27 0.01 1 67 13 13 LYS HD3 H 1.50 0.01 1 68 13 13 LYS HE3 H 2.77 0.01 1 69 13 13 LYS HZ H 7.04 0.01 1 70 14 14 GLN H H 9.03 0.01 . 71 14 14 GLN HA H 3.87 0.01 . 72 14 14 GLN HB2 H 1.89 0.01 2 73 14 14 GLN HB3 H 1.96 0.01 2 74 14 14 GLN HG2 H 2.15 0.01 2 75 14 14 GLN HG3 H 2.47 0.01 2 76 14 14 GLN HE21 H 6.38 0.01 2 77 14 14 GLN HE22 H 5.65 0.01 2 78 15 15 HIS H H 8.58 0.01 . 79 15 15 HIS HA H 4.04 0.01 . 80 15 15 HIS HB3 H 3.23 0.01 1 81 15 15 HIS HD2 H 7.11 0.01 . 82 15 15 HIS HE1 H 8.15 0.01 . 83 16 16 THR H H 8.53 0.01 . 84 16 16 THR HA H 3.83 0.01 . 85 16 16 THR HB H 4.31 0.01 . 86 16 16 THR HG2 H 1.11 0.01 1 87 17 17 VAL H H 8.74 0.01 . 88 17 17 VAL HA H 3.53 0.01 . 89 17 17 VAL HB H 1.98 0.01 . 90 17 17 VAL HG1 H 0.79 0.01 1 91 17 17 VAL HG2 H 0.91 0.01 1 92 18 18 THR H H 7.91 0.01 . 93 18 18 THR HA H 3.67 0.01 . 94 18 18 THR HB H 3.98 0.01 . 95 18 18 THR HG2 H 1.08 0.01 1 96 19 19 THR H H 7.65 0.01 . 97 19 19 THR HA H 3.80 0.01 . 98 19 19 THR HB H 4.08 0.01 . 99 19 19 THR HG2 H 1.08 0.01 1 100 20 20 THR H H 7.82 0.01 . 101 20 20 THR HA H 3.91 0.01 . 102 20 20 THR HB H 4.17 0.01 . 103 20 20 THR HG2 H 1.15 0.01 1 104 21 21 THR H H 7.61 0.01 . 105 21 21 THR HA H 4.08 0.01 . 106 21 21 THR HB H 4.08 0.01 . 107 21 21 THR HG2 H 1.17 0.01 1 108 22 22 LYS H H 7.61 0.01 . 109 22 22 LYS HA H 4.09 0.01 . 110 22 22 LYS HB3 H 1.85 0.01 1 111 22 22 LYS HG3 H 1.30 0.01 1 112 22 22 LYS HD3 H 1.53 0.01 1 113 22 22 LYS HE3 H 2.85 0.01 1 114 22 22 LYS HZ H 6.94 0.01 1 115 23 23 GLY H H 7.69 0.01 . 116 23 23 GLY HA2 H 3.59 0.01 2 117 23 23 GLY HA3 H 3.86 0.01 2 stop_ save_