data_6424
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR strcutre of sst1-selective somatostatin (SRIF) analog 1
;
_BMRB_accession_number 6424
_BMRB_flat_file_name bmr6424.str
_Entry_type original
_Submission_date 2004-12-10
_Accession_date 2004-12-10
_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 Grace C. R.R. .
2 Durrer D. . .
3 Koerber S. C. .
4 Erchegyi J. . .
5 Reubi J. C. .
6 Rivier J. E. .
7 Riek R. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 65
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-07-16 update BMRB 'Updating non-standard residue'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
6421 'sst1-selective somatostatin (SRIF) (analog 5)'
6422 'sst1-selective somatostatin (SRIF) (analog 1)'
6423 'sst1-selective somatostatin (SRIF) (analog 1)'
6425 'sst1-selective somatostatin (SRIF) (analog 1)'
6426 'sst1-selective somatostatin (SRIF) (analog 1)'
stop_
_Original_release_date 2004-12-10
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Somatostatin receptor 1 selective analogues: 4. Three-dimensional consensus
structure by NMR
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15658866
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Grace C. R.R. .
2 Durrer D. . .
3 Koerber S. C. .
4 Erchegyi J. . .
5 Reubi J. C. .
6 Rivier J. E. .
7 Riek R. . .
stop_
_Journal_abbreviation 'J. Med. Chem.'
_Journal_volume 48
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 523
_Page_last 533
_Year 2005
_Details .
loop_
_Keyword
'Gamma turn'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_somatostatin
_Saveframe_category molecular_system
_Mol_system_name 'sst1-selective somatostatin (analog 1)'
_Abbreviation_common 'sst1-selective somatostatin (analog 1)'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'SST1-selective somatostatin analog' $somatostatin
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_somatostatin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common somatostatin
_Abbreviation_common somatostatin
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 12
_Mol_residue_sequence
;
YCKFEXXTFKSC
;
loop_
_Residue_seq_code
_Residue_label
1 TYR 2 CYS 3 LYS 4 PHE 5 GLU
6 DTR 7 IAM 8 THR 9 PHE 10 LYS
11 SER 12 CYS
stop_
_Sequence_homology_query_date 2005-11-24
_Sequence_homology_query_revised_last_date 2005-06-09
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 Tue Aug 2 10:33:24 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_IAM
_Saveframe_category polymer_residue
_Mol_type 'L-peptide linking'
_Name_common 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
_BMRB_code .
_PDB_code IAM
_Standard_residue_derivative .
_Molecular_mass 236.310
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 2 10:35:05 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 . ?
CE1 CE1 C . 0 . ?
CZ CZ C . 0 . ?
CE2 CE2 C . 0 . ?
CD2 CD2 C . 0 . ?
CT CT C . 0 . ?
NH NH N . 0 . ?
CI CI C . 0 . ?
CK1 CK1 C . 0 . ?
CK2 CK2 C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
HN2 HN2 H . 0 . ?
H H H . 0 . ?
HA HA H . 0 . ?
HB HB H . 0 . ?
HB1 HB1 H . 0 . ?
HD1 HD1 H . 0 . ?
HE1 HE1 H . 0 . ?
HE2 HE2 H . 0 . ?
HD2 HD2 H . 0 . ?
HT1 HT1 H . 0 . ?
HT2 HT2 H . 0 . ?
HH HH H . 0 . ?
HI HI H . 0 . ?
HK11 HK11 H . 0 . ?
HK12 HK12 H . 0 . ?
HK13 HK13 H . 0 . ?
HK21 HK21 H . 0 . ?
HK22 HK22 H . 0 . ?
HK23 HK23 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 HN2 ? ?
SING N H ? ?
SING CA CB ? ?
SING CA C ? ?
SING CA HA ? ?
SING CB CG ? ?
SING CB HB ? ?
SING CB HB1 ? ?
DOUB CG CD1 ? ?
SING CG CD2 ? ?
SING CD1 CE1 ? ?
SING CD1 HD1 ? ?
DOUB CE1 CZ ? ?
SING CE1 HE1 ? ?
SING CZ CE2 ? ?
SING CZ CT ? ?
DOUB CE2 CD2 ? ?
SING CE2 HE2 ? ?
SING CD2 HD2 ? ?
SING CT NH ? ?
SING CT HT1 ? ?
SING CT HT2 ? ?
SING NH CI ? ?
SING NH HH ? ?
SING CI CK1 ? ?
SING CI CK2 ? ?
SING CI HI ? ?
SING CK1 HK11 ? ?
SING CK1 HK12 ? ?
SING CK1 HK13 ? ?
SING CK2 HK21 ? ?
SING CK2 HK22 ? ?
SING CK2 HK23 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Details
$somatostatin . . . . . . 'SYNTHESIZED IN THE LAB'
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
$somatostatin '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
$somatostatin 2.5 mM .
DMSO-d6 100 % .
stop_
save_
############################
# Computer software used #
############################
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 1.0.6
loop_
_Task
refinement
'structure solution'
stop_
_Details 'Peter Guntert'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AVANCE
_Field_strength 750
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label $sample_1
save_
save_2D_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.0 . pH
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
DMSO H 1 'methyl protons' ppm . . . . . . 1.0
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_
_Experiment_label
DQF-COSY
'2D NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'SST1-selective somatostatin analog'
_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 TYR HD1 H 7.016 0.000 .
2 . 1 TYR HE1 H 6.656 0.000 .
3 . 1 TYR HB2 H 3.068 0.002 .
4 . 1 TYR HB3 H 2.718 0.003 .
5 . 1 TYR HA H 3.990 0.000 .
6 . 2 CYS HA H 4.611 0.001 .
7 . 2 CYS HB2 H 3.156 0.000 .
8 . 2 CYS HB3 H 2.883 0.000 .
9 . 3 LYS H H 8.245 0.001 .
10 . 3 LYS HA H 4.256 0.000 .
11 . 3 LYS HB2 H 1.551 0.000 .
12 . 3 LYS HD2 H 1.518 0.000 .
13 . 3 LYS HG2 H 1.298 0.000 .
14 . 3 LYS HE2 H 2.735 0.001 .
15 . 4 PHE H H 8.246 0.011 .
16 . 4 PHE HA H 4.525 0.011 .
17 . 4 PHE HB2 H 2.901 0.000 .
18 . 4 PHE HB3 H 2.800 0.011 .
19 . 4 PHE HD1 H 7.157 0.010 .
20 . 5 GLU H H 8.049 0.011 .
21 . 5 GLU HA H 4.130 0.011 .
22 . 5 GLU HB2 H 1.601 0.000 .
23 . 5 GLU HG2 H 1.881 0.002 .
24 . 6 DTR H H 7.948 0.011 .
25 . 6 DTR HA H 4.376 0.011 .
26 . 6 DTR HB2 H 2.743 0.000 .
27 . 6 DTR HD1 H 6.962 0.008 .
28 . 6 DTR HE3 H 7.509 0.000 .
29 . 6 DTR HE1 H 10.771 0.000 .
30 . 6 DTR HZ3 H 6.993 0.000 .
31 . 6 DTR HZ2 H 7.306 0.004 .
32 . 6 DTR HH2 H 7.039 0.010 .
33 . 7 IAM HA H 4.419 0.000 .
34 . 7 IAM HB2 H 2.623 0.012 .
35 . 7 IAM HB3 H 3.060 0.011 .
36 . 7 IAM HD1 H 7.248 0.006 .
37 . 7 IAM HE1 H 7.301 0.000 .
38 . 7 IAM HT H 4.024 0.000 .
39 . 7 IAM HH H 8.557 0.010 .
40 . 7 IAM HK H 1.156 0.010 .
41 . 7 IAM HI H 3.163 0.001 .
42 . 7 IAM H H 8.638 0.002 .
43 . 8 THR H H 7.562 0.000 .
44 . 8 THR HA H 4.270 0.000 .
45 . 8 THR HB H 3.874 0.002 .
46 . 8 THR HG2 H 0.933 0.000 .
47 . 8 THR HG1 H 4.974 0.007 .
48 . 9 PHE H H 8.148 0.011 .
49 . 9 PHE HA H 4.692 0.011 .
50 . 9 PHE HB2 H 2.922 0.011 .
51 . 9 PHE HB3 H 2.727 0.011 .
52 . 9 PHE HD1 H 7.157 0.011 .
53 . 10 LYS HA H 4.400 0.012 .
54 . 10 LYS HB2 H 1.591 0.000 .
55 . 10 LYS HG2 H 1.200 0.000 .
56 . 10 LYS HD2 H 1.326 0.011 .
57 . 10 LYS HE2 H 2.999 0.011 .
58 . 10 LYS HZ H 7.355 0.011 .
59 . 10 LYS H H 7.922 0.010 .
60 . 11 SER H H 8.227 0.011 .
61 . 11 SER HA H 4.284 0.000 .
62 . 11 SER HB2 H 3.612 0.000 .
63 . 12 CYS H H 8.165 0.001 .
64 . 12 CYS HA H 4.273 0.003 .
65 . 12 CYS HB2 H 2.748 0.000 .
stop_
save_