data_5608 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Contryphan-Vn ; _BMRB_accession_number 5608 _BMRB_flat_file_name bmr5608.str _Entry_type original _Submission_date 2002-12-02 _Accession_date 2002-12-02 _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 Eliseo T. . . 2 Cicero D. O. . 3 Polticelli F. . . 4 Schinina E. . . 5 Raybaudi-Massilia G. . . 6 Paci M. . . 7 Ascenzi P. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 58 "13C chemical shifts" 34 "15N chemical shifts" 6 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Contryphan-Vn: a modulator of Ca2+-dependent K+ channels.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12646193 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Massilia G. R. . 2 Eliseo T. . . 3 Grolleau F. . . 4 Lapied B. . . 5 Barbier J. . . 6 Bournaud R. . . 7 Molgo J. . . 8 Cicero D. O. . 9 Paci M. . . 10 Schinina M. E. . 11 Ascenzi P. . . 12 Polticelli F. . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 303 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 238 _Page_last 246 _Year 2003 _Details . loop_ _Keyword 'cis-trans isomerism' 'cyclic peptide' 'disulfide bridge' d-tryptophan toxin stop_ save_ ################################## # Molecular system description # ################################## save_system_Contryphan-Vn _Saveframe_category molecular_system _Mol_system_name Contryphan-Vn _Abbreviation_common Contryphan-Vn _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DOUBLECORTIN $Contryphan-Vn stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Contryphan-Vn _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Contryphan-Vn _Abbreviation_common Contryphan-Vn _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence GDCPXKPWCX loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 CYS 4 PRO 5 DTR 6 LYS 7 PRO 8 TRP 9 CYS 10 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DTR _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-TRYPTOPHAN _BMRB_code . _PDB_code DTR _Standard_residue_derivative . _Molecular_mass 204.225 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 15:25:11 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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? NE1 NE1 N . 0 . ? CE2 CE2 C . 0 . ? CZ2 CZ2 C . 0 . ? CH2 CH2 C . 0 . ? CZ3 CZ3 C . 0 . ? CE3 CE3 C . 0 . ? CD2 CD2 C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HE1 HE1 H . 0 . ? HZ2 HZ2 H . 0 . ? HH2 HH2 H . 0 . ? HZ3 HZ3 H . 0 . ? HE3 HE3 H . 0 . ? HXT 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 CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 NE1 ? ? SING CD1 HD1 ? ? SING NE1 CE2 ? ? SING NE1 HE1 ? ? DOUB CE2 CZ2 ? ? SING CE2 CD2 ? ? SING CZ2 CH2 ? ? SING CZ2 HZ2 ? ? DOUB CH2 CZ3 ? ? SING CH2 HH2 ? ? SING CZ3 CE3 ? ? SING CZ3 HZ3 ? ? DOUB CE3 CD2 ? ? SING CE3 HE3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 11:50:28 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Contryphan-Vn 'Conus ventricosus' 117992 Eukaryota Metazoa Conus ventricosus 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 $Contryphan-Vn '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 $Contryphan-Vn 5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 1.5 loop_ _Task collection stop_ _Details . save_ save_nmrpipe _Saveframe_category software _Name NMRPipe _Version 1.5 loop_ _Task collection stop_ _Details . save_ save_nmrview _Saveframe_category software _Name NMRView _Version 1.5 loop_ _Task collection stop_ _Details . save_ save_xplor _Saveframe_category software _Name X-PLOR _Version 1.5 loop_ _Task collection stop_ _Details . 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_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label $sample_1 save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HMQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-TOCSY' _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 TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC-TOCSY' _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 3.5 . n/a pressure 1 . atm temperature 298 . 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 . C 13 . ppm . . . . . . $entry_citation $entry_citation . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . 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_chemical_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 DOUBLECORTIN _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 GLY CA C 43.680 . 1 2 . 1 GLY HA3 H 4.100 . 1 3 . 1 GLY HA2 H 4.100 . 1 4 . 2 ASP N N 118.590 . 1 5 . 2 ASP H H 9.020 . 1 6 . 2 ASP CA C 56.030 . 1 7 . 2 ASP HA H 4.850 . 1 8 . 2 ASP CB C 42.550 . 1 9 . 2 ASP HB3 H 3.100 . 1 10 . 2 ASP HB2 H 3.100 . 1 11 . 3 CYS N N 114.180 . 1 12 . 3 CYS H H 8.080 . 1 13 . 3 CYS CA C 51.778 . 1 14 . 3 CYS HA H 4.990 . 1 15 . 3 CYS CB C 40.890 . 1 16 . 3 CYS HB3 H 3.230 . 2 17 . 3 CYS HB2 H 2.830 . 2 18 . 4 PRO CA C 63.090 . 1 19 . 4 PRO HA H 4.525 . 1 20 . 4 PRO CB C 34.920 . 1 21 . 4 PRO HB3 H 1.476 . 2 22 . 4 PRO HB2 H 2.240 . 2 23 . 4 PRO CG C 24.250 . 1 24 . 4 PRO HG3 H 0.973 . 2 25 . 4 PRO HG2 H 1.780 . 2 26 . 4 PRO CD C 50.220 . 1 27 . 4 PRO HD3 H 3.400 . 2 28 . 4 PRO HD2 H 3.530 . 2 29 . 5 DTR N N 115.290 . 1 30 . 5 DTR H H 8.800 . 1 31 . 5 DTR CA C 55.707 . 1 32 . 5 DTR HA H 5.360 . 1 33 . 5 DTR CB C 30.550 . 1 34 . 5 DTR HB3 H 3.660 . 2 35 . 5 DTR HB2 H 3.280 . 2 36 . 5 DTR CD1 C 127.900 . 4 37 . 5 DTR HD1 H 7.423 . 1 38 . 5 DTR HE1 H 10.347 . 4 39 . 5 DTR CZ2 C 114.840 . 4 40 . 5 DTR HZ2 H 7.690 . 4 41 . 5 DTR CH2 C 124.760 . 1 42 . 5 DTR HH2 H 7.420 . 1 43 . 5 DTR CZ3 C 121.900 . 4 44 . 5 DTR HZ3 H 7.300 . 4 45 . 5 DTR CE3 C 121.610 . 4 46 . 5 DTR HE3 H 7.800 . 4 47 . 6 LYS N N 118.310 . 1 48 . 6 LYS H H 7.170 . 1 49 . 6 LYS CA C 52.690 . 1 50 . 6 LYS HA H 4.780 . 1 51 . 6 LYS CB C 31.360 . 1 52 . 6 LYS HB3 H 0.953 . 2 53 . 6 LYS HB2 H 0.128 . 2 54 . 6 LYS CG C 25.030 . 1 55 . 6 LYS HG3 H 1.392 . 2 56 . 6 LYS HG2 H 1.560 . 2 57 . 6 LYS CD C 28.090 . 1 58 . 6 LYS HD3 H 1.920 . 2 59 . 6 LYS HD2 H 1.692 . 2 60 . 6 LYS CE C 42.810 . 1 61 . 6 LYS HE3 H 3.310 . 1 62 . 6 LYS HE2 H 3.310 . 1 63 . 7 PRO CA C 65.530 . 1 64 . 7 PRO HA H 4.390 . 1 65 . 7 PRO CB C 32.170 . 1 66 . 7 PRO HB3 H 2.360 . 2 67 . 7 PRO HB2 H 2.640 . 2 68 . 7 PRO CG C 27.800 . 1 69 . 7 PRO HG3 H 2.390 . 1 70 . 7 PRO HG2 H 2.390 . 1 71 . 7 PRO CD C 50.890 . 1 72 . 7 PRO HD3 H 3.460 . 2 73 . 7 PRO HD2 H 3.890 . 2 74 . 8 TRP N N 110.970 . 1 75 . 8 TRP H H 6.530 . 1 76 . 8 TRP CA C 56.640 . 1 77 . 8 TRP HA H 5.000 . 1 78 . 8 TRP CB C 27.530 . 1 79 . 8 TRP HB3 H 3.490 . 2 80 . 8 TRP HB2 H 3.800 . 2 81 . 8 TRP CD1 C 127.750 . 4 82 . 8 TRP HD1 H 7.340 . 1 83 . 8 TRP HE1 H 10.540 . 4 84 . 8 TRP CZ2 C 115.310 . 4 85 . 8 TRP HZ2 H 7.734 . 3 86 . 8 TRP CH2 C 125.440 . 1 87 . 8 TRP HH2 H 7.515 . 1 88 . 8 TRP CZ3 C 123.010 . 4 89 . 8 TRP HZ3 H 7.506 . 4 90 . 8 TRP CE3 C 120.380 . 4 91 . 8 TRP HE3 H 7.860 . 4 92 . 9 CYS N N 121.390 . 1 93 . 9 CYS H H 7.370 . 1 94 . 9 CYS CA C 57.050 . 1 95 . 9 CYS HA H 4.530 . 1 96 . 9 CYS CB C 40.410 . 1 97 . 9 CYS HB3 H 3.295 . 1 98 . 9 CYS HB2 H 3.295 . 1 stop_ save_