data_6220 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antibiotic Activity and Structural Analysis of a Scorpion-derived Antimicrobial peptide IsCT and Its Analogs ; _BMRB_accession_number 6220 _BMRB_flat_file_name bmr6220.str _Entry_type original _Submission_date 2004-05-28 _Accession_date 2004-05-28 _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 Lee K. . . 2 Shin S. Y. . 3 Kim K. . . 4 Lim S. S. . 5 Hahm K. S. . 6 Kim Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ loop_ _Related_BMRB_accession_number _Relationship 6217 'peptide ILGKIWKPIKKLF' 6218 'peptide ILGKIAEGIKSLF' 6219 'peptide ILGKIWKGIKSLX' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antibiotic Activity and Structural Analysis of the Scorpion-derived Antimicrobial peptide IsCT and Its Analogs ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15369808 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee K. . . 2 Shin S. Y. . 3 Kim K. . . 4 Lim S. S. . 5 Hahm K. S. . 6 Kim Y. . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 323 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 712 _Page_last 719 _Year 2004 _Details . loop_ _Keyword coil-helix stop_ save_ ################################## # Molecular system description # ################################## save_system_IsCT _Saveframe_category molecular_system _Mol_system_name 'Cytotoxic linear peptide IsCT' _Abbreviation_common IsCT _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cytotoxic linear peptide IsCT' $IsCT stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IsCT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IsCT _Abbreviation_common IsCT _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ILGKIWEGIKSLX loop_ _Residue_seq_code _Residue_label 1 ILE 2 LEU 3 GLY 4 LYS 5 ILE 6 TRP 7 GLU 8 GLY 9 ILE 10 LYS 11 SER 12 LEU 13 NFA stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2005-02-17 save_ ###################### # Polymer residues # ###################### save_chem_comp_NFA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'PHENYLALANINE AMIDE' _BMRB_code . _PDB_code NFA _Standard_residue_derivative . _Molecular_mass 164.204 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 09:52:57 2011 ; 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 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? NXT NXT N . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? HXT1 HXT1 H . 0 . ? HXT2 HXT2 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C NXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? SING NXT HXT1 ? ? SING NXT HXT2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $IsCT Scorpion 167108 Eukaryota Metazoa Opisthacanthus madagascariensis 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 $IsCT 'recombinant technology' 'E. coli' Escherichia coli . . 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 $IsCT 1.0 mM . SDS-d25 200 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000.1 loop_ _Task processing stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task 'structure solution' stop_ _Details Brunger save_ save_DGII _Saveframe_category software _Name DGII _Version 2000.1 loop_ _Task refinement stop_ _Details HAVEL save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . n/a pressure 1 . atm temperature 308 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . n/a pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Cytotoxic linear peptide IsCT' _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 . 2 LEU H H 8.63 . . 2 . 2 LEU HA H 4.33 . . 3 . 2 LEU HB2 H 2.19 . . 4 . 2 LEU HG H 1.83 . . 5 . 2 LEU HD1 H 1.15 . . 6 . 2 LEU HD2 H 1.06 . . 7 . 3 GLY H H 8.61 . . 8 . 3 GLY HA2 H 4.23 . . 9 . 4 LYS H H 8.24 . . 10 . 4 LYS HA H 4.35 . . 11 . 4 LYS HB2 H 2.11 . . 12 . 4 LYS HB3 H 2.03 . . 13 . 4 LYS HG2 H 1.66 . . 14 . 4 LYS HD2 H 1.87 . . 15 . 4 LYS HZ H 7.86 . . 16 . 5 ILE H H 8.13 . . 17 . 5 ILE HA H 4.00 . . 18 . 5 ILE HB H 2.33 . . 19 . 5 ILE HG12 H 1.40 . . 20 . 5 ILE HG2 H 1.12 . . 21 . 5 ILE HD1 H 1.09 . . 22 . 6 TRP H H 8.41 . . 23 . 6 TRP HA H 4.89 . . 24 . 6 TRP HB2 H 3.52 . . 25 . 6 TRP HD1 H 7.42 . . 26 . 6 TRP HZ3 H 7.42 . . 27 . 6 TRP HZ2 H 7.63 . . 28 . 6 TRP HH2 H 7.05 . . 29 . 6 TRP HE3 H 7.61 . . 30 . 6 TRP HE1 H 9.83 . . 31 . 7 GLU H H 8.33 . . 32 . 7 GLU HA H 3.88 . . 33 . 7 GLU HB2 H 2.25 . . 34 . 7 GLU HG2 H 2.58 . . 35 . 8 GLY H H 8.19 . . 36 . 8 GLY HA2 H 4.00 . . 37 . 9 ILE H H 8.62 . . 38 . 9 ILE HA H 3.86 . . 39 . 9 ILE HB H 2.19 . . 40 . 9 ILE HG12 H 1.82 . . 41 . 9 ILE HG13 H 1.30 . . 42 . 9 ILE HG2 H 1.06 . . 43 . 9 ILE HD1 H 0.99 . . 44 . 10 LYS H H 8.26 . . 45 . 10 LYS HA H 3.78 . . 46 . 10 LYS HB2 H 1.59 . . 47 . 10 LYS HG2 H 1.00 . . 48 . 10 LYS HG3 H 0.91 . . 49 . 10 LYS HD2 H 1.52 . . 50 . 10 LYS HE2 H 2.90 . . 51 . 10 LYS HZ H 7.90 . . 52 . 11 SER H H 7.90 . . 53 . 11 SER HA H 4.33 . . 54 . 11 SER HB2 H 4.12 . . 55 . 12 LEU H H 7.86 . . 56 . 12 LEU HA H 4.20 . . 57 . 12 LEU HB2 H 1.73 . . 58 . 12 LEU HG H 1.25 . . 59 . 12 LEU HD1 H 0.94 . . 60 . 12 LEU HD2 H 0.86 . . 61 . 13 NFA H H 7.82 . . 62 . 13 NFA HA H 4.65 . . 63 . 13 NFA HB2 H 3.43 . . 64 . 13 NFA HB3 H 2.97 . . 65 . 13 NFA HD1 H 7.13 . . 66 . 13 NFA HE1 H 7.50 . . 67 . 13 NFA HZ H 7.40 . . stop_ save_