data_25162 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Carnolysin A2' ; _BMRB_accession_number 25162 _BMRB_flat_file_name bmr25162.str _Entry_type original _Submission_date 2014-08-18 _Accession_date 2014-08-18 _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 Lohans Christopher T. . 2 Li Jessica L. . 3 Vederas John C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 140 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25161 CrnA1 stop_ _Original_release_date 2014-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and Biosynthesis of Carnolysin, a Homolog of Enterococcal Cytolysin with D-Amino Acids' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25207953 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohans Christopher T. . 2 Li Jessica L. . 3 Vederas John C. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 136 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13150 _Page_last 13153 _Year 2014 _Details . loop_ _Keyword lantibiotic bacteriocin cytolysin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CrnA2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CrnA2' $CrnA2' 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_CrnA2' _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CrnA2' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; GDVMPEAXPICAGFAXLMXX IGLVKXIKGKC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ASP 3 3 VAL 4 4 MET 5 5 PRO 6 6 GLU 7 7 ALA 8 8 DBU 9 9 PRO 10 10 ILE 11 11 CYS 12 12 ALA 13 13 GLY 14 14 PHE 15 15 ALA 16 16 DBB 17 17 LEU 18 18 MET 19 19 DAL 20 20 DHA 21 21 ILE 22 22 GLY 23 23 LEU 24 24 VAL 25 25 LYS 26 26 DBB 27 27 ILE 28 28 LYS 29 29 GLY 30 30 LYS 31 31 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code DBU _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DBB _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-ALPHA-AMINOBUTYRIC ACID' _BMRB_code DBB _PDB_code DBB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 N CA ? ? SING CA C ? ? SING CA CB ? ? DOUB C O ? ? SING CB CG ? ? SING C OXT ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code DHA _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $CrnA2' firmicutes 2751 Bacteria . Carnobacterium maltaromaticum C2 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 $CrnA2' 'purified from the natural source' . Carnobacterium maltaromaticum C2 N/A 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 $CrnA2' 0.8 mM 'natural abundance' DSS 0.01 % 'natural abundance' H2O 61 % 'natural abundance' D2O 6 % 'natural abundance' CD3OD 33 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _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 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 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 CrnA2' _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 HA2 H 3.8159 0.02 2 2 1 1 GLY HA3 H 3.8159 0.02 2 3 2 2 ASP H H 8.6498 0.02 1 4 2 2 ASP HA H 4.7394 0.02 1 5 2 2 ASP HB3 H 2.6351 0.02 2 6 2 2 ASP HB2 H 2.7733 0.02 2 7 3 3 VAL H H 8.2056 0.02 1 8 3 3 VAL HA H 4.1216 0.02 1 9 3 3 VAL HB H 2.0494 0.02 1 10 3 3 VAL HG1 H 0.9170 0.02 2 11 4 4 MET H H 8.3933 0.02 1 12 4 4 MET HB3 H 1.9682 0.02 2 13 4 4 MET HB2 H 2.0526 0.02 2 14 4 4 MET HG3 H 2.5445 0.02 2 15 4 4 MET HG2 H 2.6227 0.02 2 16 5 5 PRO HA H 4.4339 0.02 1 17 5 5 PRO HB2 H 1.9802 0.02 2 18 5 5 PRO HG2 H 2.3088 0.02 2 19 5 5 PRO HD3 H 3.7086 0.02 2 20 5 5 PRO HD2 H 3.8138 0.02 2 21 6 6 GLU H H 8.6550 0.02 1 22 6 6 GLU HA H 4.2935 0.02 1 23 6 6 GLU HB2 H 2.0374 0.02 2 24 6 6 GLU HG3 H 2.1707 0.02 2 25 6 6 GLU HG2 H 2.4771 0.02 2 26 7 7 ALA H H 8.0097 0.02 1 27 7 7 ALA HA H 4.5910 0.02 1 28 7 7 ALA HB H 3.3376 0.02 1 29 8 8 DBU H H 9.3809 0.02 1 30 8 8 DBU HB H 5.8416 0.02 1 31 8 8 DBU HG21 H 1.7927 0.02 1 32 9 9 PRO HA H 4.3571 0.02 1 33 9 9 PRO HB3 H 2.0464 0.02 2 34 9 9 PRO HB2 H 2.3528 0.02 2 35 9 9 PRO HG3 H 1.9760 0.02 2 36 9 9 PRO HG2 H 2.1124 0.02 2 37 9 9 PRO HD3 H 3.7434 0.02 2 38 9 9 PRO HD2 H 3.9817 0.02 2 39 10 10 ILE H H 7.4369 0.02 1 40 10 10 ILE HA H 4.0518 0.02 1 41 10 10 ILE HB H 2.1654 0.02 1 42 10 10 ILE HG12 H 1.3199 0.02 2 43 10 10 ILE HG13 H 1.5792 0.02 2 44 10 10 ILE HD1 H 0.9020 0.02 1 45 10 10 ILE HG2 H 0.9641 0.02 1 46 11 11 CYS H H 7.4814 0.02 1 47 11 11 CYS HA H 4.3802 0.02 1 48 11 11 CYS HB2 H 2.8407 0.02 2 49 11 11 CYS HB3 H 3.0755 0.02 2 50 12 12 ALA H H 7.8070 0.02 1 51 12 12 ALA HA H 4.1458 0.02 1 52 12 12 ALA HB H 1.3607 0.02 1 53 13 13 GLY H H 7.9208 0.02 1 54 13 13 GLY HA3 H 3.8540 0.02 2 55 13 13 GLY HA2 H 3.8540 0.02 2 56 14 14 PHE H H 7.8173 0.02 1 57 14 14 PHE HA H 4.5701 0.02 1 58 14 14 PHE HB2 H 3.0163 0.02 2 59 14 14 PHE HB3 H 3.1843 0.02 2 60 14 14 PHE HD1 H 7.2266 0.02 3 61 14 14 PHE HE1 H 7.2610 0.02 3 62 14 14 PHE HZ H 7.3088 0.02 1 63 15 15 ALA H H 7.9820 0.02 1 64 15 15 ALA HA H 4.2628 0.02 1 65 15 15 ALA HB H 1.3786 0.02 1 66 16 16 DBB H H 7.9311 0.02 1 67 16 16 DBB HA H 4.0994 0.02 1 68 16 16 DBB HG1 H 0.9237 0.02 1 69 17 17 LEU H H 8.1848 0.02 1 70 17 17 LEU HA H 4.3366 0.02 1 71 17 17 LEU HB2 H 1.6449 0.02 2 72 17 17 LEU HB3 H 1.6449 0.02 2 73 17 17 LEU HG H 1.5810 0.02 1 74 17 17 LEU HD1 H 0.8550 0.02 2 75 18 18 MET H H 8.2487 0.02 1 76 18 18 MET HA H 4.3974 0.02 1 77 18 18 MET HB2 H 2.0379 0.02 2 78 18 18 MET HB3 H 2.0379 0.02 2 79 18 18 MET HG2 H 2.4752 0.02 2 80 18 18 MET HG3 H 2.5611 0.02 2 81 19 19 DAL H H 8.2251 0.02 1 82 19 19 DAL HA H 4.3134 0.02 1 83 19 19 DAL HB1 H 1.4072 0.02 1 84 20 20 DHA H H 9.6149 0.02 1 85 20 20 DHA HB2 H 5.5998 0.02 2 86 20 20 DHA HB1 H 5.7010 0.02 2 87 21 21 ILE H H 8.0684 0.02 1 88 21 21 ILE HA H 4.1386 0.02 1 89 21 21 ILE HB H 1.9395 0.02 1 90 21 21 ILE HG13 H 1.2518 0.02 2 91 21 21 ILE HG12 H 1.5194 0.02 2 92 21 21 ILE HD1 H 0.8613 0.02 1 93 21 21 ILE HG2 H 0.9391 0.02 1 94 22 22 GLY H H 8.3534 0.02 1 95 22 22 GLY HA2 H 3.8996 0.02 2 96 23 23 LEU H H 7.8137 0.02 1 97 23 23 LEU HA H 4.3419 0.02 1 98 23 23 LEU HB3 H 1.5596 0.02 2 99 23 23 LEU HB2 H 1.6024 0.02 2 100 23 23 LEU HG H 1.5596 0.02 1 101 23 23 LEU HD1 H 0.8457 0.02 2 102 24 24 VAL H H 7.8267 0.02 1 103 24 24 VAL HA H 4.0752 0.02 1 104 24 24 VAL HB H 2.0845 0.02 1 105 24 24 VAL HG1 H 0.9356 0.02 2 106 25 25 LYS H H 8.2324 0.02 1 107 25 25 LYS HA H 4.3840 0.02 1 108 25 25 LYS HB2 H 1.8016 0.02 2 109 26 26 DBB H H 8.3247 0.02 1 110 26 26 DBB HA H 4.4237 0.02 1 111 26 26 DBB HB H 3.5055 0.02 1 112 26 26 DBB HG21 H 1.3022 0.02 1 113 27 27 ILE H H 7.8351 0.02 1 114 27 27 ILE HA H 4.0132 0.02 1 115 27 27 ILE HB H 1.8512 0.02 1 116 27 27 ILE HG12 H 1.4599 0.02 2 117 27 27 ILE HD1 H 0.8550 0.02 1 118 27 27 ILE HG2 H 0.9315 0.02 1 119 28 28 LYS H H 8.3795 0.02 1 120 28 28 LYS HA H 4.1188 0.02 1 121 28 28 LYS HB2 H 1.4963 0.02 2 122 28 28 LYS HG3 H 1.4124 0.02 2 123 28 28 LYS HG2 H 1.7810 0.02 2 124 28 28 LYS HD2 H 1.6795 0.02 2 125 28 28 LYS HE2 H 2.9784 0.02 2 126 29 29 GLY H H 8.6371 0.02 1 127 29 29 GLY HA3 H 3.7262 0.02 2 128 29 29 GLY HA2 H 4.2271 0.02 2 129 30 30 LYS H H 8.2650 0.02 1 130 30 30 LYS HA H 4.5367 0.02 1 131 30 30 LYS HB3 H 1.4028 0.02 2 132 30 30 LYS HB2 H 1.7654 0.02 2 133 30 30 LYS HG2 H 1.9575 0.02 2 134 30 30 LYS HD3 H 1.3485 0.02 2 135 30 30 LYS HD2 H 1.6668 0.02 2 136 30 30 LYS HE2 H 2.9897 0.02 2 137 31 31 CYS H H 7.8583 0.02 1 138 31 31 CYS HA H 4.3437 0.02 1 139 31 31 CYS HB3 H 2.9194 0.02 2 140 31 31 CYS HB2 H 3.1758 0.02 2 stop_ save_