data_6217 ####################### # 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 6217 _BMRB_flat_file_name bmr6217.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 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "coupling constants" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6218 'peptide ILGKIAEGIKSLF' 6219 'peptide ILGKIWKGIKSLX' 6220 'peptide ILGKIWEGIKSLF' stop_ _Original_release_date 2005-02-08 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 NFA $NFA 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 ILGKIWKPIKKLX loop_ _Residue_seq_code _Residue_label 1 ILE 2 LEU 3 GLY 4 LYS 5 ILE 6 TRP 7 LYS 8 PRO 9 ILE 10 LYS 11 LYS 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 Wed Jun 15 11:48:25 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_ ############# # Ligands # ############# save_NFA _Saveframe_category ligand _Mol_type non-polymer _Name_common NFA _Molecular_mass . _Details . _Mol_thiol_state . _Sequence_homology_query_date . 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_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 . pH pressure 1 . atm temperature 308 . K stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 400 _Mol_system_component_name 'Cytotoxic linear peptide IsCT' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 LEU H 2 LEU HA 6.2 . . . 2 3JHNHA 3 GLY H 3 GLY HA 6.7 . . . 3 3JHNHA 4 LYS H 4 LYS HA 5.2 . . . 4 3JHNHA 5 ILE H 5 ILE HA 6.2 . . . 5 3JHNHA 9 ILE H 9 ILE HA 7.3 . . . 6 3JHNHA 10 LYS H 10 LYS HA 6.1 . . . 7 3JHNHA 11 LYS H 11 LYS HA 5.1 . . . 8 3JHNHA 12 LEU H 12 LEU HA 5.2 . . . stop_ save_