data_16182 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution conformation of the leader sequence of the prepropeptide for the microcin-like patellamides ; _BMRB_accession_number 16182 _BMRB_flat_file_name bmr16182.str _Entry_type original _Submission_date 2009-02-22 _Accession_date 2009-02-22 _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 Jaspars Marcel . . 2 Wright Stephen H. . 3 Houssen Wael E. . 4 Kelly Sharon M. . 5 Kalverda Arnout P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 215 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-18 original BMRB . stop_ _Original_release_date 2009-02-23 save_ ############################# # Citation for this entry # ############################# save_citation_primary _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the leader sequence of the patellamide precursor peptide, PatE1-34. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20715266 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Houssen Wael E. . 2 Wright Stephen H. . 3 Kalverda Arnout P. . 4 Thompson Gary S. . 5 Kelly Sharon M. . 6 Jaspars Marcel . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 11 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1867 _Page_last 1873 _Year 2010 _Details . loop_ _Keyword 'Lissoclinum patella' NRPS 'Prochloron didemni' biosynthesis lissoclinamide microcin 'non-ribosomal peptide synthetase' 'patE leader' patellamide stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PatE prepropeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PatE prepropeptide' $entity stop_ _System_molecular_weight 3707.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'prepropeptide of patellamide biosynthesis' stop_ _Database_query_date . _Details 'PatE prepropeptide' save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Leader peptide' _Molecular_mass 3707.293 _Mol_thiol_state 'not present' loop_ _Biological_function 'leader sequence of the prepropeptide of patellamide biosynthesis' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; MNKKNILPQQGQPVIRLTAG QLSSQLAELSEEAX ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LYS 4 LYS 5 ASN 6 ILE 7 LEU 8 PRO 9 GLN 10 GLN 11 GLY 12 GLN 13 PRO 14 VAL 15 ILE 16 ARG 17 LEU 18 THR 19 ALA 20 GLY 21 GLN 22 LEU 23 SER 24 SER 25 GLN 26 LEU 27 ALA 28 GLU 29 LEU 30 SER 31 GLU 32 GLU 33 ALA 34 NLW stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB AY986476 patE . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NLW _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-leucinamide _BMRB_code NLW _PDB_code NLW _Standard_residue_derivative . _Molecular_mass 130.188 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CD2 CD2 C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? NH2 NH2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 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 CD1 CG ? ? SING CG CD2 ? ? SING CG CB ? ? SING CB CA ? ? SING N CA ? ? SING CA C ? ? SING C NH2 ? ? DOUB C O ? ? SING CD2 H1 ? ? SING CD2 H2 ? ? SING CD2 H3 ? ? SING CG H4 ? ? SING CD1 H5 ? ? SING CD1 H6 ? ? SING CD1 H7 ? ? SING CB H8 ? ? SING CB H9 ? ? SING CA H10 ? ? SING N H11 ? ? SING N H12 ? ? SING NH2 H14 ? ? SING NH2 H15 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity cyanobacteria 1216 Bacteria . Prochloron . 'seqeunce based on the patE gene from Prochloron didemni' 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 $entity '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 $entity 1.0 mM 'natural abundance' H2O 50 % 'natural abundance' TFE 50 % '[U-99% 2H]' 'disodium hydrogen phosphate' 5 mM 'natural abundance' 'sodium dihydrogen phosphate' 5 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Vendor _Address _Electronic_address Brunger ; Department of Molecular Biophysics and Biochemistry, Yale University, 260 Whitney Avenue, P.O. Box 6666, New Haven, CT 06511 ; http://xplor.csb.yale.edu/ stop_ loop_ _Task 'restrained molecular dynamics calculations' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'equipped with a z-axis gradient triple resonance probe' 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_ save_1D_1H_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _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 'ionic strength' 65 . mM pH 5.7 . pH pressure 1 . atm temperature 298 . 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 TFE H 1 'methylene protons' ppm 3.88 internal direct . . . 1.0 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 'PatE prepropeptide' _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 MET HA H 4.12 0.005 1 2 1 1 MET HB2 H 2.17 0.005 1 3 1 1 MET HB3 H 2.17 0.005 1 4 1 1 MET HG2 H 2.58 0.005 1 5 1 1 MET HG3 H 2.58 0.005 1 6 2 2 ASN H H 8.75 0.005 1 7 2 2 ASN HA H 4.80 0.005 1 8 2 2 ASN HB2 H 2.87 0.005 2 9 2 2 ASN HB3 H 2.79 0.005 2 10 2 2 ASN HD21 H 7.53 0.020 2 11 2 2 ASN HD22 H 6.78 0.020 2 12 3 3 LYS H H 8.35 0.005 1 13 3 3 LYS HA H 4.25 0.005 1 14 3 3 LYS HB2 H 1.86 0.005 2 15 3 3 LYS HB3 H 1.76 0.005 2 16 3 3 LYS HD2 H 1.70 0.005 1 17 3 3 LYS HD3 H 1.70 0.005 1 18 3 3 LYS HE2 H 2.98 0.005 1 19 3 3 LYS HE3 H 2.98 0.005 1 20 3 3 LYS HG2 H 1.46 0.005 2 21 3 3 LYS HG3 H 1.41 0.005 2 22 3 3 LYS HZ H 7.55 0.005 1 23 4 4 LYS H H 8.13 0.005 1 24 4 4 LYS HA H 4.26 0.005 1 25 4 4 LYS HB2 H 1.80 0.005 2 26 4 4 LYS HB3 H 1.75 0.005 2 27 4 4 LYS HD2 H 1.68 0.005 1 28 4 4 LYS HD3 H 1.68 0.005 1 29 4 4 LYS HE2 H 2.98 0.005 1 30 4 4 LYS HE3 H 2.98 0.005 1 31 4 4 LYS HG2 H 1.45 0.005 2 32 4 4 LYS HG3 H 1.40 0.005 2 33 4 4 LYS HZ H 7.55 0.005 1 34 5 5 ASN H H 8.15 0.005 1 35 5 5 ASN HA H 4.72 0.005 1 36 5 5 ASN HB2 H 2.80 0.005 2 37 5 5 ASN HB3 H 2.71 0.005 2 38 5 5 ASN HD21 H 7.41 0.005 2 39 5 5 ASN HD22 H 6.66 0.005 2 40 6 6 ILE H H 7.71 0.005 1 41 6 6 ILE HA H 4.21 0.005 1 42 6 6 ILE HB H 1.87 0.005 1 43 6 6 ILE HD1 H 0.84 0.005 1 44 6 6 ILE HG12 H 1.43 0.005 2 45 6 6 ILE HG13 H 1.14 0.005 2 46 6 6 ILE HG2 H 0.87 0.005 1 47 7 7 LEU H H 7.84 0.005 1 48 7 7 LEU HA H 4.65 0.005 1 49 7 7 LEU HB2 H 1.68 0.005 2 50 7 7 LEU HB3 H 1.62 0.005 2 51 7 7 LEU HD1 H 0.92 0.005 2 52 7 7 LEU HD2 H 0.90 0.005 2 53 7 7 LEU HG H 1.55 0.005 1 54 8 8 PRO HA H 4.38 0.005 1 55 8 8 PRO HB2 H 2.27 0.005 2 56 8 8 PRO HB3 H 1.91 0.005 2 57 8 8 PRO HD2 H 3.81 0.005 2 58 8 8 PRO HD3 H 3.64 0.005 2 59 8 8 PRO HG2 H 2.05 0.005 2 60 8 8 PRO HG3 H 2.00 0.005 2 61 9 9 GLN H H 8.41 0.005 1 62 9 9 GLN HA H 4.23 0.005 1 63 9 9 GLN HB2 H 2.12 0.005 2 64 9 9 GLN HB3 H 1.99 0.005 2 65 9 9 GLN HE21 H 7.30 0.050 2 66 9 9 GLN HE22 H 6.50 0.050 2 67 9 9 GLN HG2 H 2.38 0.005 1 68 9 9 GLN HG3 H 2.38 0.005 1 69 10 10 GLN H H 8.21 0.005 1 70 10 10 GLN HA H 4.28 0.005 1 71 10 10 GLN HB2 H 2.14 0.005 2 72 10 10 GLN HB3 H 2.06 0.005 2 73 10 10 GLN HE21 H 7.30 0.050 2 74 10 10 GLN HE22 H 6.50 0.050 2 75 10 10 GLN HG2 H 2.36 0.005 1 76 10 10 GLN HG3 H 2.36 0.005 1 77 11 11 GLY H H 8.14 0.005 1 78 11 11 GLY HA2 H 3.97 0.005 2 79 11 11 GLY HA3 H 3.86 0.005 2 80 12 12 GLN H H 7.96 0.005 1 81 12 12 GLN HA H 4.46 0.005 1 82 12 12 GLN HB2 H 2.15 0.005 2 83 12 12 GLN HB3 H 2.05 0.005 2 84 12 12 GLN HE21 H 7.30 0.050 2 85 12 12 GLN HE22 H 6.50 0.050 2 86 12 12 GLN HG2 H 2.42 0.005 1 87 12 12 GLN HG3 H 2.42 0.005 1 88 13 13 PRO HA H 4.31 0.005 1 89 13 13 PRO HB2 H 2.28 0.005 2 90 13 13 PRO HB3 H 1.90 0.005 2 91 13 13 PRO HD2 H 3.77 0.005 2 92 13 13 PRO HD3 H 3.72 0.005 2 93 13 13 PRO HG2 H 2.08 0.005 2 94 13 13 PRO HG3 H 2.00 0.005 2 95 14 14 VAL H H 7.60 0.005 1 96 14 14 VAL HA H 3.83 0.005 1 97 14 14 VAL HB H 2.13 0.005 1 98 14 14 VAL HG1 H 1.00 0.005 2 99 14 14 VAL HG2 H 0.93 0.005 2 100 15 15 ILE H H 7.70 0.005 1 101 15 15 ILE HA H 3.85 0.005 1 102 15 15 ILE HB H 1.94 0.005 1 103 15 15 ILE HD1 H 0.83 0.005 1 104 15 15 ILE HG12 H 1.56 0.005 2 105 15 15 ILE HG13 H 1.19 0.005 2 106 15 15 ILE HG2 H 0.90 0.005 1 107 16 16 ARG H H 7.86 0.005 1 108 16 16 ARG HA H 4.10 0.005 1 109 16 16 ARG HB2 H 1.86 0.005 1 110 16 16 ARG HB3 H 1.86 0.005 1 111 16 16 ARG HD2 H 3.15 0.005 1 112 16 16 ARG HD3 H 3.15 0.005 1 113 16 16 ARG HE H 7.16 0.005 1 114 16 16 ARG HG2 H 1.69 0.005 2 115 16 16 ARG HG3 H 1.63 0.005 2 116 16 16 ARG HH11 H 6.51 0.005 1 117 16 16 ARG HH12 H 6.51 0.005 1 118 16 16 ARG HH21 H 6.51 0.005 1 119 16 16 ARG HH22 H 6.51 0.005 1 120 17 17 LEU H H 8.11 0.005 1 121 17 17 LEU HA H 4.25 0.020 1 122 17 17 LEU HB2 H 1.79 0.005 2 123 17 17 LEU HB3 H 1.61 0.005 2 124 17 17 LEU HD1 H 0.87 0.020 1 125 17 17 LEU HD2 H 0.86 0.020 1 126 18 18 THR H H 7.98 0.005 1 127 18 18 THR HA H 4.11 0.005 1 128 18 18 THR HB H 4.34 0.005 1 129 18 18 THR HG2 H 1.23 0.005 1 130 19 19 ALA H H 8.44 0.005 1 131 19 19 ALA HA H 4.11 0.005 1 132 19 19 ALA HB H 1.46 0.005 1 133 20 20 GLY H H 8.24 0.005 1 134 20 20 GLY HA2 H 3.89 0.005 2 135 20 20 GLY HA3 H 3.85 0.005 2 136 21 21 GLN H H 8.03 0.005 1 137 21 21 GLN HA H 4.18 0.005 1 138 21 21 GLN HB2 H 2.23 0.005 2 139 21 21 GLN HB3 H 2.15 0.005 2 140 21 21 GLN HE21 H 7.30 0.050 2 141 21 21 GLN HE22 H 6.50 0.050 2 142 21 21 GLN HG2 H 2.44 0.005 1 143 21 21 GLN HG3 H 2.44 0.005 1 144 22 22 LEU H H 8.32 0.005 1 145 22 22 LEU HA H 4.18 0.005 1 146 22 22 LEU HB2 H 1.75 0.005 2 147 22 22 LEU HB3 H 1.63 0.005 2 148 22 22 LEU HD1 H 0.88 0.005 2 149 22 22 LEU HD2 H 0.86 0.005 2 150 23 23 SER H H 8.18 0.005 1 151 23 23 SER HA H 4.18 0.005 1 152 23 23 SER HB2 H 4.01 0.005 2 153 23 23 SER HB3 H 3.95 0.005 2 154 24 24 SER H H 7.80 0.005 1 155 24 24 SER HA H 4.30 0.005 1 156 24 24 SER HB2 H 4.02 0.005 2 157 24 24 SER HB3 H 3.98 0.005 2 158 25 25 GLN H H 7.92 0.005 1 159 25 25 GLN HA H 4.28 0.005 1 160 25 25 GLN HB2 H 2.19 0.005 2 161 25 25 GLN HB3 H 2.15 0.005 2 162 25 25 GLN HE21 H 7.30 0.050 2 163 25 25 GLN HE22 H 6.50 0.050 2 164 25 25 GLN HG2 H 2.43 0.005 1 165 25 25 GLN HG3 H 2.43 0.005 1 166 26 26 LEU H H 7.89 0.005 1 167 26 26 LEU HA H 4.28 0.005 1 168 26 26 LEU HB2 H 1.75 0.005 2 169 26 26 LEU HB3 H 1.59 0.005 2 170 27 27 ALA H H 7.66 0.005 1 171 27 27 ALA HA H 4.29 0.005 1 172 27 27 ALA HB H 1.43 0.005 1 173 28 28 GLU H H 7.75 0.005 1 174 28 28 GLU HA H 4.30 0.050 1 175 28 28 GLU HB2 H 2.25 0.005 2 176 28 28 GLU HB3 H 2.04 0.005 2 177 28 28 GLU HG2 H 2.49 0.005 2 178 28 28 GLU HG3 H 2.45 0.005 2 179 29 29 LEU H H 7.99 0.005 1 180 29 29 LEU HA H 4.35 0.005 1 181 29 29 LEU HB2 H 1.64 0.005 2 182 29 29 LEU HB3 H 1.61 0.005 2 183 29 29 LEU HD1 H 0.87 0.005 2 184 29 29 LEU HD2 H 0.86 0.005 2 185 29 29 LEU HG H 1.57 0.020 1 186 30 30 SER H H 8.08 0.005 1 187 30 30 SER HA H 4.46 0.005 1 188 30 30 SER HB2 H 3.90 0.005 2 189 30 30 SER HB3 H 3.86 0.005 2 190 31 31 GLU H H 8.08 0.005 1 191 31 31 GLU HA H 4.41 0.005 1 192 31 31 GLU HB2 H 2.26 0.005 2 193 31 31 GLU HB3 H 1.99 0.005 2 194 31 31 GLU HG2 H 2.40 0.005 1 195 31 31 GLU HG3 H 2.40 0.005 1 196 32 32 GLU H H 8.03 0.005 1 197 32 32 GLU HA H 4.38 0.005 1 198 32 32 GLU HB2 H 2.17 0.005 2 199 32 32 GLU HB3 H 1.94 0.005 2 200 32 32 GLU HG2 H 2.37 0.005 1 201 32 32 GLU HG3 H 2.37 0.005 1 202 33 33 ALA H H 7.98 0.005 1 203 33 33 ALA HA H 4.28 0.005 1 204 33 33 ALA HB H 1.34 0.005 1 205 34 34 NLW H H 7.75 0.005 1 206 34 34 NLW HA H 4.31 0.005 1 207 34 34 NLW HB2 H 1.62 0.005 2 208 34 34 NLW HB3 H 1.60 0.020 2 209 34 34 NLW HD11 H 0.90 0.005 2 210 34 34 NLW HD12 H 0.90 0.005 2 211 34 34 NLW HD13 H 0.90 0.005 2 212 34 34 NLW HD21 H 0.86 0.005 2 213 34 34 NLW HD22 H 0.86 0.005 2 214 34 34 NLW HD23 H 0.86 0.005 2 215 34 34 NLW HG H 1.57 0.020 1 stop_ save_