data_1514 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure Determination of Tolaasin, an Extracellular Lipodepsipeptide Produced by the Mushroom Pathogen Pseudomonas tolaasii Paine ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nutkins Jennifer C. . 2 Mortishire-Smith Russell J. . 3 Packman Leonard C. . 4 Brodey Catherine L. . 5 Rainey Paul B. . 6 Johnstone Keith . . 7 Williams Dudley H. . stop_ _BMRB_accession_number 1514 _BMRB_flat_file_name bmr1514.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Nutkins, Jennifer C., Mortishire-Smith, Russell J., Packman, Leonard C., Brodey, Catherine L., Rainey, Paul B., Johnstone, Keith, Williams, Dudley H., "Structure Determination of Tolaasin, an Extracellular Lipodepsipeptide Produced by the Mushroom Pathogen Pseudomonas tolaasii Paine," J. Am. Chem. Soc. 113, 2621-2627 (1991). ; _Citation_title ; Structure Determination of Tolaasin, an Extracellular Lipodepsipeptide Produced by the Mushroom Pathogen Pseudomonas tolaasii Paine ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nutkins Jennifer C. . 2 Mortishire-Smith Russell J. . 3 Packman Leonard C. . 4 Brodey Catherine L. . 5 Rainey Paul B. . 6 Johnstone Keith . . 7 Williams Dudley H. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 113 _Page_first 2621 _Page_last 2627 _Year 1991 save_ ################################## # Molecular system description # ################################## save_system_tolaasin _Saveframe_category molecular_system _Mol_system_name tolaasin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label tolaasin $tolaasin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? save_ ######################## # Monomeric polymers # ######################## save_tolaasin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common tolaasin _Abbreviation_common ? ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; XXXXXXXXVXLXXXIXXX ; loop_ _Residue_seq_code _Residue_label 1 Oct_dzAb 2 DP 3 DS 4 DL 5 DV 6 DS 7 DL 8 DV 9 VAL 10 DQ 11 LEU 12 DV 13 dzAbu 14 D_aT_lac 15 ILE 16 Hse 17 D_Dab 18 K_lac stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 15139 NirD 100.00 113 100.00 100.00 1.44e-76 PDB 2JO6 "Nmr Structure Of The E.Coli Protein Nird, Northeast Structural Genomics Target Et100" 100.00 113 100.00 100.00 1.44e-76 DBJ BAB37640 "nitrite reductase (NAD(P)H) subunit [Escherichia coli O157:H7 str. Sakai]" 95.58 108 100.00 100.00 1.55e-72 DBJ BAE77924 "nitrite reductase, NAD(P)H-binding, small subunit [Escherichia coli str. K12 substr. W3110]" 95.58 108 100.00 100.00 1.55e-72 DBJ BAG79152 "nitrite reductase small subunit [Escherichia coli SE11]" 95.58 108 100.00 100.00 1.55e-72 DBJ BAI27625 "nitrite reductase, NAD(P)H-binding, small subunit [Escherichia coli O26:H11 str. 11368]" 95.58 108 100.00 100.00 1.55e-72 DBJ BAI32795 "nitrite reductase, NAD(P)H-binding, small subunit [Escherichia coli O103:H2 str. 12009]" 95.58 108 100.00 100.00 1.55e-72 EMBL CAA32417 "unnamed protein product [Escherichia coli K-12]" 95.58 108 98.15 98.15 1.62e-70 EMBL CAP77819 "Nitrite reductase [Nad(P)H] small subunit [Escherichia coli LF82]" 95.58 108 99.07 100.00 6.13e-72 EMBL CAQ33686 "nitrite reductase, small subunit, subunit of nitrite reductase [Escherichia coli BL21(DE3)]" 95.58 108 100.00 100.00 1.55e-72 EMBL CAQ90816 "nitrite reductase, NAD(P)H-binding, small subunit [Escherichia fergusonii ATCC 35469]" 95.58 108 100.00 100.00 1.55e-72 EMBL CAR00306 "nitrite reductase, NAD(P)H-binding, small subunit [Escherichia coli IAI1]" 95.58 108 100.00 100.00 1.55e-72 GB AAA58163 "nirD [Escherichia coli str. K-12 substr. MG1655]" 95.58 108 100.00 100.00 1.55e-72 GB AAC76391 "nitrite reductase (NADH) small subunit [Escherichia coli str. K-12 substr. MG1655]" 95.58 108 100.00 100.00 1.55e-72 GB AAG58474 "nitrite reductase (NAD(P)H) subunit [Escherichia coli O157:H7 str. EDL933]" 95.58 108 100.00 100.00 1.55e-72 GB AAN44848 "nitrite reductase (NAD(P)H) subunit [Shigella flexneri 2a str. 301]" 95.58 108 99.07 100.00 5.99e-72 GB AAN82580 "Nitrite reductase [NAD(P)H] small subunit [Escherichia coli CFT073]" 95.58 108 99.07 100.00 6.13e-72 REF NP_312244 "nitrite reductase small subunit [Escherichia coli O157:H7 str. Sakai]" 95.58 108 100.00 100.00 1.55e-72 REF NP_417825 "nitrite reductase (NADH) small subunit [Escherichia coli str. K-12 substr. MG1655]" 95.58 108 100.00 100.00 1.55e-72 REF NP_709141 "nitrite reductase small subunit [Shigella flexneri 2a str. 301]" 95.58 108 99.07 100.00 5.99e-72 REF WP_000084760 "nitrite reductase small subunit [Escherichia coli]" 95.58 108 98.15 99.07 8.22e-71 REF WP_000084761 "nitrite reductase small subunit [Shigella dysenteriae]" 95.58 108 99.07 99.07 1.33e-71 SP P0A9I8 "RecName: Full=Nitrite reductase (NADH) small subunit" 95.58 108 100.00 100.00 1.55e-72 SP P0A9I9 "RecName: Full=Nitrite reductase (NADH) small subunit" 95.58 108 100.00 100.00 1.55e-72 stop_ save_ ###################### # Polymer residues # ###################### save_Oct_dzAb _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common beta-hydroxyoctanoyl-beta-methyl(Z)dehydroalanine _Abbreviation_common Oct_dzAb loop_ _Mol_label _Residue_seq_code $Oct_dzAb 1 stop_ _Mol_paramagnetic ? save_ save_DP _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-proline _Abbreviation_common DP loop_ _Mol_label _Residue_seq_code $DP 2 stop_ _Mol_paramagnetic ? save_ save_DS _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-serine _Abbreviation_common DS loop_ _Mol_label _Residue_seq_code $DS 3 $DS 6 stop_ _Mol_paramagnetic ? save_ save_DL _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-leucine _Abbreviation_common DL loop_ _Mol_label _Residue_seq_code $DL 4 $DL 7 stop_ _Mol_paramagnetic ? save_ save_DV _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-valine _Abbreviation_common DV loop_ _Mol_label _Residue_seq_code $DV 5 $DV 8 $DV 12 stop_ _Mol_paramagnetic ? save_ save_DQ _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-glutamine _Abbreviation_common DQ loop_ _Mol_label _Residue_seq_code $DQ 10 stop_ _Mol_paramagnetic ? save_ save_dzAbu _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common beta-methyl(Z)dehydroalanine _Abbreviation_common dzAbu loop_ _Mol_label _Residue_seq_code $dzAbu 13 stop_ _Mol_paramagnetic ? save_ save_D_aT_lac _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'D-allothreonine lactone (Og->Coo of K-lac)' _Abbreviation_common D_aT_lac loop_ _Mol_label _Residue_seq_code $D_aT_lac 14 stop_ _Mol_paramagnetic ? save_ save_Hse _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-homoserine _Abbreviation_common Hse loop_ _Mol_label _Residue_seq_code $Hse 16 stop_ _Mol_paramagnetic ? save_ save_D_Dab _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'D-2,4-diaminobutanoic acid' _Abbreviation_common D_Dab loop_ _Mol_label _Residue_seq_code $D_Dab 17 stop_ _Mol_paramagnetic ? save_ save_K_lac _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'L-lysine lactone (Coo->Og of D-aT-lac)' _Abbreviation_common K_lac loop_ _Mol_label _Residue_seq_code $K_lac 18 stop_ _Mol_paramagnetic ? save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species _Strain $tolaasin . ? Pseudomonas tolaasii Paine stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $tolaasin 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8 . na temperature 297 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_group _Chem_shift_units _Chem_shift_value DMSO-d6 H 'residual CD2H' ppm 2.5 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'tolaasin' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 DP HB2 H 2.2 . 1 2 2 DP HB3 H 2.2 . 1 3 2 DP HG2 H 1.7 . 2 4 2 DP HG3 H 1.79 . 2 5 2 DP HD2 H 3.44 . 2 6 2 DP HD3 H 3.57 . 2 7 2 DP HA H 4.22 . 1 8 3 DS HB2 H 3.72 . 1 9 3 DS HB3 H 3.72 . 1 10 3 DS H H 7.83 . 1 11 3 DS HA H 4.19 . 1 12 4 DL HB2 H 1.42 . 2 13 4 DL HB3 H 1.58 . 2 14 4 DL HD1 H .76 . 2 15 4 DL HD2 H .73 . 2 16 4 DL H H 7.58 . 1 17 4 DL HA H 4.14 . 1 18 5 DV HB H 2 . 1 19 5 DV HG1 H .82 . 2 20 5 DV HG2 H .84 . 2 21 5 DV H H 7.37 . 1 22 5 DV HA H 4.12 . 1 23 6 DS HB2 H 3.58 . 1 24 6 DS HB3 H 3.58 . 1 25 6 DS H H 7.81 . 1 26 6 DS HA H 4.12 . 1 27 7 DL HB2 H 1.47 . 2 28 7 DL HB3 H 1.64 . 2 29 7 DL HD1 H .87 . 2 30 7 DL HD2 H .79 . 2 31 7 DL H H 7.98 . 1 32 7 DL HA H 4.32 . 1 33 8 DV HB H 1.99 . 1 34 8 DV HG1 H .84 . 2 35 8 DV HG2 H .81 . 2 36 8 DV H H 7.73 . 1 37 8 DV HA H 4.19 . 1 38 9 VAL H H 7.85 . 1 39 9 VAL HA H 4.18 . 1 40 9 VAL HB H 2.03 . 1 41 9 VAL HG1 H .81 . 2 42 9 VAL HG2 H .84 . 2 43 10 DQ HB2 H 1.76 . 2 44 10 DQ HB3 H 1.83 . 2 45 10 DQ HG2 H 2.08 . 1 46 10 DQ HG3 H 2.08 . 1 47 10 DQ H H 8.08 . 1 48 10 DQ HA H 4.2 . 1 49 11 LEU H H 8.06 . 1 50 11 LEU HA H 4.4 . 1 51 11 LEU HB2 H 1.52 . 1 52 11 LEU HB3 H 1.52 . 1 53 11 LEU HD1 H .84 . 2 54 11 LEU HD2 H .9 . 2 55 12 DV HB H 2.07 . 1 56 12 DV HG1 H .94 . 2 57 12 DV HG2 H .89 . 2 58 12 DV H H 8.08 . 1 59 12 DV HA H 4.1 . 1 60 15 ILE H H 7.86 . 1 61 15 ILE HA H 3.76 . 1 62 15 ILE HB H 1.63 . 1 63 15 ILE HG12 H 1.15 . 2 64 15 ILE HG13 H 1.55 . 2 65 15 ILE HG2 H .9 . 1 66 15 ILE HD1 H .84 . 1 stop_ save_