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_