data_6887 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; assignment of hormaomycin in dmso ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reinscheid Uwe M. . 2 Farjon Jonathan . . 3 Haberz Peter . . 4 Griesinger Christian . . 5 Radzom Markus . . 6 Zeeck Axel . . 7 Blackledge Martin . . stop_ _BMRB_accession_number 6887 _BMRB_flat_file_name bmr6887.str _Entry_type new _Submission_date 2005-11-07 _Accession_date 2005-11-07 _Entry_origination author _NMR_STAR_version 2.1.1 _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' 68 '13C chemical shifts' 55 stop_ loop_ _Related_BMRB_accession_number _Relationship 6417 "hormaomycin in CDCl3" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Effect of the Solvent on the Conformation of a Depsipeptide: NMR-Derived Solution Structure of Hormaomycin in DMSO from Residual Dipolar Couplings in a Novel DMSO-Compatible Alignment Medium. ; _Citation_status published _Citation_type journal _PubMed_ID 16416488 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reinscheid Uwe M. . 2 Farjon Jonathan . . 3 Radzom Markus . . 4 Haberz Peter . . 5 Zeeck Axel . . 6 Blackledge Martin . . 7 Griesinger Christian . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 7 _Journal_issue 2 _Page_first 287 _Page_last 296 _Year 2006 loop_ _Keyword hormaomycin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hormaomycin _Abbreviation_common hormaomycin loop_ _Mol_system_component_name _Mol_label hormaomycin $hormaomycin stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_relation_type _Database_entry_details PDB 2F04 ? ? ? stop_ save_ ######################## # Monomeric polymers # ######################## save_hormaomycin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hormaomycin _Mol_thiol_state "not present" ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; XXXXIXXX ; loop_ _Residue_seq_code _Residue_label 1 CHPCA 2 NCPALA2 3 ATHR 4 PEPRO 5 ILE 6 PHEME1 7 NCPALA1 8 PHEME2 stop_ save_ ###################### # Polymer residues # ###################### save_CHPCA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common chloro-pyrrolecarboxylate _Abbreviation_common CHPCA _Name_IUPAC . _BMRB_code CHPCA _PDB_code ? _Standard_residue_derivative ? loop_ _Mol_label _Residue_seq_code $hormaomycin 1 stop_ _Mol_empirical_formula 'C5 H3 N1 O2 CL1' _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O7 ? O ? 0 ? ? O8 ? O ? 0 ? ? C1 ? C ? 0 ? ? C2 ? C ? 0 ? ? C3 ? C ? 0 ? ? C4 ? C ? 0 ? ? C5 ? C ? 0 ? ? N6 ? N ? 0 ? ? CL1 ? CL ? 0 ? ? HN6 ? H ? 0 ? ? 1H6 ? H ? 0 ? ? 1H4 ? H ? 0 ? ? 1H3 ? 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 DOUB O7 C1 ? ? SING O8 C1 ? ? SING C1 C2 ? ? DOUB C2 C3 ? ? SING C2 N6 ? ? SING C3 C4 ? ? SING C3 1H3 ? ? DOUB C4 C5 ? ? SING C4 CL1 ? ? SING C5 N6 ? ? SING C5 1H6 ? ? SING N6 HN6 ? ? stop_ save_ save_NCP_ALA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 3-nitrocyclopropylalanine _Abbreviation_common ncp_ALA _Name_IUPAC . _BMRB_code ncp_ALA _PDB_code ? _Standard_residue_derivative ALA loop_ _Mol_label _Residue_seq_code $hormaomycin 2 $hormaomycin 7 stop_ _Mol_empirical_formula 'C6 H6 N2 O4' _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N ? N ? 0 ? ? N2 ? N ? 0 ? ? CA ? C ? 0 ? ? C ? C ? 0 ? ? O ? O ? 0 ? ? ON1 ? O ? 0 ? ? ON2 ? O ? 0 ? ? CB ? C ? 0 ? ? CG ? C ? 0 ? ? CD ? C ? 0 ? ? CE ? C ? 0 ? ? CZ ? C ? 0 ? ? OXT ? O ? 0 ? ? H ? H ? 0 ? ? HN2 ? H ? 0 ? ? HA ? H ? 0 ? ? HB1 ? H ? 0 ? ? HB2 ? H ? 0 ? ? HG1 ? H ? 0 ? ? HD1 ? H ? 0 ? ? HD2 ? H ? 0 ? ? HE1 ? H ? 0 ? ? 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 HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CD CE ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CE HE1 ? ? SING CE CG ? ? SING CE N2 ? ? SING N2 ON1 ? ? SING N2 ON2 ? ? SING OXT HXT ? ? stop_ save_ save_PE_PRO _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 4-propenyl-proline _Abbreviation_common PE_PRO _Name_IUPAC . _BMRB_code PE_PRO _PDB_code ? _Standard_residue_derivative PRO loop_ _Mol_label _Residue_seq_code $hormaomycin 4 stop_ _Mol_empirical_formula 'C5 H9 N1 O3' _Mol_paramagnetic ? _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N ? N ? 0 ? ? CA ? C ? 0 ? ? C ? C ? 0 ? ? O ? O ? 0 ? ? CB ? C ? 0 ? ? CG ? C ? 0 ? ? CD ? C ? 0 ? ? OXT ? O ? 0 ? ? H ? H ? 0 ? ? HA ? H ? 0 ? ? 1HB ? H ? 0 ? ? 2HB ? H ? 0 ? ? 1HD ? H ? 0 ? ? 2HD ? H ? 0 ? ? HG ? H ? 0 ? ? HXT ? H ? 0 ? ? C1 ? C ? 0 ? ? C2 ? C ? 0 ? ? C3 ? C ? 0 ? ? H11 ? H ? 0 ? ? H21 ? H ? 0 ? ? H31 ? H ? 0 ? ? H32 ? H ? 0 ? ? H33 ? 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 CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB 1HB ? ? SING CB 2HB ? ? SING CG CD ? ? SING CG C1 ? ? SING CG HG ? ? SING CD 1HD ? ? SING CD 2HD ? ? SING OXT HXT ? ? SING C1 H11 ? ? DOUB C1 C2 ? ? SING C2 H21 ? ? SING C2 C3 ? ? SING C3 H31 ? ? SING C3 H31 ? ? SING C3 H31 ? ? stop_ save_ save_pheme _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 3-methylphenylalanine _Abbreviation_common pheme _Name_IUPAC . _BMRB_code pheme _PDB_code ? _Standard_residue_derivative ? loop_ _Mol_label _Residue_seq_code $hormaomycin 6 $hormaomycin 8 stop_ _Mol_empirical_formula ? _Mol_paramagnetic ? _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ? ? ? ? 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 ? ? ? ? stop_ save_ save_ATHR _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common ATHR _Abbreviation_common ATHR _Name_IUPAC . _BMRB_code ATHR _PDB_code ? _Standard_residue_derivative ? loop_ _Mol_label _Residue_seq_code $hormaomycin 3 stop_ _Mol_empirical_formula ? _Mol_paramagnetic ? _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ? ? ? ? 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 ? ? ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hormaomycin streptomyces 35619 Eubacteria ? Streptomyces griseoflavus 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 $hormaomycin "Purified from the natural source" ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type gel loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hormaomycin 20 mM ? stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 DMSO H 1 "methyl protons" ppm 2.50 direct internal ? ? ? DMSO C 13 "methyl carbon" ppm 39.5 direct internal ? ? ? stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name hormaomycin 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 1 CHPCA C9 C 158.2 0.1 . 2 1 CHPCA C10 C 116.2 0.1 . 3 1 CHPCA C12 C 108.5 0.1 . 4 1 CHPCA C13 C 102.1 0.1 . 5 1 CHPCA C14 C 121.1 0.1 . 6 1 CHPCA H1 H 6.7 0.01 . 7 1 CHPCA H2 H 6.1 0.01 . 8 2 NCPALA2 C72 C 170.0 0.1 . 9 2 NCPALA2 C73 C 51.8 0.1 . 10 2 NCPALA2 C1 C 32.3 0.1 . 11 2 NCPALA2 C2 C 22.6 0.1 . 12 2 NCPALA2 C3 C 58.6 0.1 . 13 2 NCPALA2 C4 C 17.6 0.1 . 14 2 NCPALA2 H54 H 4.51 0.01 . 15 2 NCPALA2 H21 H 1.8 0.01 . 16 2 NCPALA2 H20 H 1.85 0.01 . 17 2 NCPALA2 H22 H 1.98 0.01 . 18 2 NCPALA2 H23 H 4.52 0.01 . 19 2 NCPALA2 H25 H 1.25 0.01 . 20 2 NCPALA2 H24 H 1.93 0.01 . 21 2 NCPALA2 H26 H 8.23 0.01 . 22 3 ATHR C36 C 167.4 0.1 . 23 3 ATHR C37 C 57.8 0.1 . 24 3 ATHR C39 C 70.7 0.1 . 25 3 ATHR C70 C 16.9 0.1 . 26 3 ATHR H34 H 4.5 0.01 . 27 3 ATHR H35 H 5.0 0.01 . 28 3 ATHR H61 H 1.21 0.01 . 29 3 ATHR H62 H 1.21 0.01 . 30 3 ATHR H63 H 1.21 0.01 . 31 3 ATHR H19 H 8.4 0.01 . 32 4 PEPRO C41 C 170.7 0.1 . 33 4 PEPRO C42 C 59.0 0.1 . 34 4 PEPRO C44 C 34.4 0.1 . 35 4 PEPRO C46 C 36.1 0.1 . 36 4 PEPRO C45 C 51.1 0.1 . 37 4 PEPRO C78 C 128.5 0.1 . 38 4 PEPRO C79 C 126.6 0.1 . 39 4 PEPRO C80 C 12.8 0.1 . 40 4 PEPRO H36 H 3.95 0.01 . 41 4 PEPRO H38 H 1.51 0.01 . 42 4 PEPRO H37 H 2.27 0.01 . 43 4 PEPRO H41 H 3.24 0.01 . 44 4 PEPRO H39 H 3.16 0.01 . 45 4 PEPRO H40 H 3.9 0.01 . 46 4 PEPRO H65 H 5.33 0.01 . 47 4 PEPRO H66 H 5.54 0.01 . 48 4 PEPRO H67 H 1.65 0.01 . 49 4 PEPRO H68 H 1.65 0.01 . 50 4 PEPRO H69 H 1.65 0.01 . 51 5 ILE H28 H 4.49 0.01 . 52 5 ILE H3 H 7.18 0.01 . 53 5 ILE H42 H 1.89 0.01 . 54 5 ILE H43 H 0.92 0.01 . 55 5 ILE H44 H 0.92 0.01 . 56 5 ILE H45 H 0.92 0.01 . 57 5 ILE H46 H 1.42 0.01 . 58 5 ILE H47 H 0.99 0.01 . 59 5 ILE H48 H 0.84 0.01 . 60 5 ILE H49 H 0.84 0.01 . 61 5 ILE H50 H 0.84 0.01 . 62 5 ILE C18 C 53.9 0.1 . 63 5 ILE C19 C 169.8 0.1 . 64 5 ILE C47 C 35.5 0.1 . 65 5 ILE C48 C 15.4 0.1 . 66 5 ILE C49 C 22.5 0.1 . 67 5 ILE C50 C 10.7 0.1 . 68 6 PHEME1 C21 C 169.5 0.1 . 69 6 PHEME1 C24 C 58.9 0.1 . 70 6 PHEME1 C51 C 38.4 0.1 . 71 6 PHEME1 C52 C 13.3 0.1 . 72 6 PHEME1 C53 C 142.6 0.1 . 73 6 PHEME1 C58 C 127.3 0.1 . 74 6 PHEME1 C54 C 127.3 0.1 . 75 6 PHEME1 C57 C 126.1 0.1 . 76 6 PHEME1 C55 C 126.1 0.1 . 77 6 PHEME1 C56 C 127.5 0.1 . 78 6 PHEME1 H29 H 4.2 0.01 . 79 6 PHEME1 H51 H 3.55 0.01 . 80 6 PHEME1 H52 H 1.23 0.01 . 81 6 PHEME1 H53 H 1.23 0.01 . 82 6 PHEME1 H54 H 1.23 0.01 . 83 6 PHEME1 H11 H 7.23 0.01 . 84 6 PHEME1 H7 H 7.23 0.01 . 85 6 PHEME1 H10 H 7.16 0.01 . 86 6 PHEME1 H8 H 7.16 0.01 . 87 6 PHEME1 H9 H 7.02 0.01 . 88 6 PHEME1 H4 H 8.42 0.01 . 89 7 NCPALA1 C26 C 170.9 0.1 . 90 7 NCPALA1 C28 C 50.4 0.1 . 91 7 NCPALA1 C29 C 33.1 0.1 . 92 7 NCPALA1 C59 C 21.9 0.1 . 93 7 NCPALA1 C61 C 58.2 0.1 . 94 7 NCPALA1 C60 C 18.2 0.1 . 95 7 NCPALA1 H30 H 4.51 0.01 . 96 7 NCPALA1 H31 H 0.68 0.01 . 97 7 NCPALA1 H32 H 0.88 0.01 . 98 7 NCPALA1 H55 H 1.21 0.01 . 99 7 NCPALA1 H13 H 4.0 0.01 . 100 7 NCPALA1 H56 H 0.28 0.01 . 101 7 NCPALA1 H12 H 1.28 0.01 . 102 7 NCPALA1 H5 H 8.45 0.01 . 103 8 PHEME2 C31 C 169.2 0.1 . 104 8 PHEME2 C32 C 56.0 0.1 . 105 8 PHEME2 C62 C 43.8 0.1 . 106 8 PHEME2 C69 C 18.1 0.1 . 107 8 PHEME2 C63 C 142.5 0.1 . 108 8 PHEME2 C64 C 127.6 0.1 . 109 8 PHEME2 C68 C 127.6 0.1 . 110 8 PHEME2 C65 C 127.5 0.1 . 111 8 PHEME2 C67 C 127.5 0.1 . 112 8 PHEME2 C66 C 125.6 0.1 . 113 8 PHEME2 H33 H 4.91 0.01 . 114 8 PHEME2 H57 H 2.89 0.01 . 115 8 PHEME2 H58 H 1.01 0.01 . 116 8 PHEME2 H59 H 1.01 0.01 . 117 8 PHEME2 H60 H 1.01 0.01 . 118 8 PHEME2 H14 H 7.12 0.01 . 119 8 PHEME2 H18 H 7.12 0.01 . 120 8 PHEME2 H15 H 7.07 0.01 . 121 8 PHEME2 H17 H 7.07 0.01 . 122 8 PHEME2 H16 H 6.95 0.01 . 123 8 PHEME2 H35 H 7.81 0.01 . stop_ save_