data_20105 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BI-32169 ; _BMRB_accession_number 20105 _BMRB_flat_file_name bmr20105.str _Entry_type new _Submission_date 2009-10-20 _Accession_date 2009-10-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'PDB in standard format; shift lists from Sparky; and constraints from CYANA 2.1.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knappe 'Thomas A.' . . 2 Linne Uwe . . 3 Xie Xiulan . . 4 Marahiel 'Mohamed A.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-01 update BMRB 'completed entry citation' 2010-01-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20014 Capistruin stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The glucagon receptor antagonist BI-32169 constitutes a new class of lasso peptides.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20043911 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knappe Thomas A. . 2 Linne Uwe . . 3 Xie Xiulan . . 4 Marahiel Mohamed A. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 584 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 785 _Page_last 789 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BI $BI-32169 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_BI-32169 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BI-32169 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'glucagon receptor antagonist' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence GLPWGCPSDIPGWNTPWAC loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PRO 4 TRP 5 GLY 6 CYS 7 PRO 8 SER 9 ASP 10 ILE 11 PRO 12 GLY 13 TRP 14 ASN 15 THR 16 PRO 17 TRP 18 ALA 19 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 3NJW "First High Resolution Crystal Structure Of A Lasso Peptide" 100.00 19 100.00 100.00 7.74e-04 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide BI 6 CYS SG BI 19 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BI-32169 'Streptomyces sp.' 1931 Eubacteria . Streptomyces 'Streptomyces sp.' 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 $BI-32169 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BI-32169 . mM 3 5 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address Goddard . . 'Guntert, Mumenthaler and Wuthrich' . . Tripos . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' 'geometry optimization' 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_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-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 313 . K pH . . pH 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 DMSO-d6 H 1 'methyl protons' ppm 2.49 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 DQF-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 BI _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 GLY H H 8.673 0.005 1 2 1 1 GLY HA2 H 3.329 0.005 2 3 1 1 GLY HA3 H 4.366 0.003 2 4 2 2 LEU H H 9.004 0.002 1 5 2 2 LEU HA H 4.868 0.003 1 6 2 2 LEU HB3 H 1.951 0.003 2 7 2 2 LEU HD1 H 0.984 0.003 2 8 2 2 LEU HD2 H 0.861 0.010 2 9 2 2 LEU HG H 1.812 0.002 1 10 3 3 PRO HA H 4.059 0.004 1 11 3 3 PRO HB2 H 1.480 0.002 2 12 3 3 PRO HB3 H 1.848 0.002 2 13 3 3 PRO HD2 H 3.525 0.002 2 14 3 3 PRO HD3 H 3.319 0.002 2 15 3 3 PRO HG2 H 1.693 0.004 2 16 3 3 PRO HG3 H 1.762 0.005 2 17 4 4 TRP H H 6.163 0.002 1 18 4 4 TRP HA H 4.900 0.001 1 19 4 4 TRP HB2 H 3.030 0.012 2 20 4 4 TRP HB3 H 2.975 0.008 2 21 4 4 TRP HD1 H 7.034 0.002 1 22 4 4 TRP HE1 H 10.798 0.003 1 23 4 4 TRP HE3 H 7.541 0.001 1 24 4 4 TRP HZ2 H 7.319 0.000 1 25 5 5 GLY H H 8.655 0.001 1 26 5 5 GLY HA2 H 3.308 0.008 2 27 5 5 GLY HA3 H 3.905 0.004 2 28 6 6 CYS H H 7.212 0.002 1 29 6 6 CYS HA H 4.864 0.003 1 30 6 6 CYS HB2 H 2.226 0.002 2 31 6 6 CYS HB3 H 3.331 0.001 2 32 7 7 PRO HA H 4.691 0.001 1 33 7 7 PRO HB2 H 1.819 0.000 2 34 7 7 PRO HB3 H 2.148 0.001 2 35 7 7 PRO HG3 H 1.886 0.002 2 36 8 8 SER H H 6.082 0.002 1 37 8 8 SER HA H 5.393 0.003 1 38 8 8 SER HB2 H 3.850 0.002 2 39 8 8 SER HB3 H 3.475 0.001 2 40 9 9 ASP H H 7.700 0.001 1 41 9 9 ASP HA H 4.732 0.008 1 42 9 9 ASP HB2 H 3.533 0.003 2 43 9 9 ASP HB3 H 2.514 0.002 2 44 10 10 ILE H H 8.221 0.002 1 45 10 10 ILE HA H 3.678 0.001 1 46 10 10 ILE HB H 1.845 0.003 1 47 10 10 ILE HD1 H 0.889 0.005 2 48 10 10 ILE HG12 H 1.176 0.003 2 49 10 10 ILE HG13 H 1.716 0.012 2 50 10 10 ILE HG2 H 0.803 0.002 2 51 11 11 PRO HA H 4.280 0.001 1 52 11 11 PRO HB2 H 1.630 0.003 2 53 11 11 PRO HB3 H 2.138 0.000 2 54 11 11 PRO HD2 H 3.121 0.002 2 55 11 11 PRO HD3 H 3.681 0.001 2 56 12 12 GLY H H 7.504 0.003 1 57 12 12 GLY HA2 H 3.345 0.002 2 58 12 12 GLY HA3 H 4.054 0.003 2 59 13 13 TRP H H 7.816 0.003 1 60 13 13 TRP HA H 4.653 0.003 1 61 13 13 TRP HB2 H 2.545 0.003 2 62 13 13 TRP HB3 H 3.242 0.001 2 63 13 13 TRP HD1 H 6.898 0.014 1 64 13 13 TRP HE1 H 10.689 0.002 1 65 13 13 TRP HE3 H 7.092 0.001 1 66 13 13 TRP HZ2 H 7.255 0.001 1 67 14 14 ASN H H 8.593 0.002 1 68 14 14 ASN HA H 5.086 0.004 1 69 14 14 ASN HB2 H 1.567 0.002 2 70 14 14 ASN HB3 H 1.912 0.005 2 71 15 15 THR H H 8.874 0.013 1 72 15 15 THR HA H 5.044 0.006 1 73 15 15 THR HG2 H 1.128 0.025 2 74 16 16 PRO HA H 4.417 0.002 1 75 16 16 PRO HB2 H 1.436 0.001 2 76 16 16 PRO HB3 H 2.114 0.002 2 77 16 16 PRO HD2 H 3.885 0.002 2 78 16 16 PRO HD3 H 3.621 0.015 2 79 16 16 PRO HG2 H 1.568 0.002 2 80 16 16 PRO HG3 H 1.694 0.003 2 81 17 17 TRP H H 7.861 0.002 1 82 17 17 TRP HA H 4.217 0.004 1 83 17 17 TRP HB2 H 2.964 0.004 2 84 17 17 TRP HB3 H 3.371 0.002 2 85 17 17 TRP HD1 H 7.208 0.004 1 86 17 17 TRP HE1 H 10.897 0.003 1 87 17 17 TRP HE3 H 7.568 0.007 1 88 17 17 TRP HZ2 H 7.375 0.002 1 89 17 17 TRP HZ3 H 7.005 0.005 1 90 18 18 ALA H H 7.214 0.004 1 91 18 18 ALA HA H 4.316 0.003 1 92 18 18 ALA HB H 1.262 0.002 2 93 19 19 CYS H H 7.079 0.001 1 94 19 19 CYS HA H 4.490 0.002 1 95 19 19 CYS HB2 H 2.796 0.002 2 96 19 19 CYS HB3 H 3.120 0.003 2 stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_