data_6421
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of sst1-selective somatostatin (SRIF) (analog 5)
;
_BMRB_accession_number 6421
_BMRB_flat_file_name bmr6421.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" 68
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
6422 'sst1-selective somatostatin (SRIF) (analog 1)'
6423 'sst1-selective somatostatin (SRIF) (analog 1)'
6424 '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_somatosatin
_Saveframe_category molecular_system
_Mol_system_name 'sst1-selective somatostatin (analog 5)'
_Abbreviation_common 'sst1-selective somatostatin (analog 5)'
_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 11
_Mol_residue_sequence
;
CKFFXXTXTSC
;
loop_
_Residue_seq_code
_Residue_label
1 CYS 2 LYS 3 PHE 4 PHE 5 DTR
6 IAM 7 THR 8 IYR 9 THR 10 SER
11 CYS
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 Aug 1 15:14:58 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 Mon Aug 1 15:17:12 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_
save_chem_comp_IYR
_Saveframe_category polymer_residue
_Mol_type 'L-peptide linking'
_Name_common 3-IODO-TYROSINE
_BMRB_code .
_PDB_code IYR
_Standard_residue_derivative .
_Molecular_mass 307.085
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Aug 1 15:18:53 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 . ?
CC CC C . 0 . ?
CD CD C . 0 . ?
CE CE C . 0 . ?
IE IE I . 0 . ?
CF CF C . 0 . ?
OF OF O . 0 . ?
CG CG C . 0 . ?
CH CH C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HA HA H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HD HD H . 0 . ?
HF HF H . 0 . ?
HG HG H . 0 . ?
HH HH 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 H2 ? ?
SING CA CB ? ?
SING CA C ? ?
SING CA HA ? ?
SING CB CC ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
DOUB CC CD ? ?
SING CC CH ? ?
SING CD CE ? ?
SING CD HD ? ?
SING CE IE ? ?
DOUB CE CF ? ?
SING CF OF ? ?
SING CF CG ? ?
SING OF HF ? ?
DOUB CG CH ? ?
SING CG HG ? ?
SING CH HH ? ?
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
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 CYS H H 6.402 0.000 .
2 . 1 CYS HA H 4.377 0.003 .
3 . 1 CYS HB2 H 3.030 0.000 .
4 . 1 CYS HB3 H 2.709 0.000 .
5 . 2 LYS H H 8.384 0.006 .
6 . 2 LYS HA H 4.144 0.001 .
7 . 2 LYS HB2 H 1.447 0.001 .
8 . 2 LYS HG3 H 1.213 0.000 .
9 . 2 LYS HD2 H 1.481 0.000 .
10 . 2 LYS HD3 H 1.397 0.000 .
11 . 2 LYS HE2 H 2.692 0.000 .
12 . 2 LYS HZ H 7.115 0.002 .
13 . 3 PHE H H 7.993 0.000 .
14 . 3 PHE HA H 4.434 0.000 .
15 . 3 PHE HB2 H 2.858 0.000 .
16 . 3 PHE HB3 H 2.730 0.001 .
17 . 3 PHE HD1 H 7.114 0.000 .
18 . 3 PHE HE1 H 7.156 0.002 .
19 . 3 PHE HZ H 7.101 0.000 .
20 . 4 PHE H H 7.819 0.003 .
21 . 4 PHE HA H 4.533 0.009 .
22 . 4 PHE HB2 H 2.718 0.006 .
23 . 4 PHE HB3 H 2.505 0.000 .
24 . 4 PHE HD1 H 6.828 0.002 .
25 . 4 PHE HE1 H 6.984 0.001 .
26 . 4 PHE HZ H 7.056 0.000 .
27 . 5 DTR H H 8.357 0.001 .
28 . 5 DTR HA H 4.470 0.001 .
29 . 5 DTR HB2 H 2.801 0.002 .
30 . 5 DTR HB3 H 2.701 0.000 .
31 . 5 DTR HD1 H 7.060 0.010 .
32 . 5 DTR HE3 H 7.610 0.002 .
33 . 5 DTR HZ2 H 7.302 0.005 .
34 . 5 DTR HZ3 H 6.988 0.000 .
35 . 5 DTR HH2 H 7.044 0.001 .
36 . 5 DTR HE1 H 10.758 0.003 .
37 . 6 IAM H H 8.428 0.000 .
38 . 6 IAM HA H 4.576 0.000 .
39 . 6 IAM HB2 H 3.040 0.000 .
40 . 6 IAM HB3 H 2.816 0.000 .
41 . 6 IAM HD1 H 7.340 0.000 .
42 . 6 IAM HE1 H 7.316 0.001 .
43 . 6 IAM 1HK1 H 1.133 0.006 .
44 . 6 IAM HI H 3.136 0.004 .
45 . 6 IAM 1HT H 4.012 0.003 .
46 . 7 THR H H 7.808 0.002 .
47 . 7 THR HA H 4.240 0.001 .
48 . 7 THR HB H 3.929 0.003 .
49 . 7 THR HG2 H 0.902 0.000 .
50 . 8 IYR H H 8.118 0.002 .
51 . 8 IYR HA H 4.514 0.000 .
52 . 8 IYR HB2 H 2.956 0.000 .
53 . 8 IYR HB3 H 2.717 0.000 .
54 . 8 IYR HE1 H 6.736 0.001 .
55 . 8 IYR HD2 H 7.446 0.278 .
56 . 8 IYR HD1 H 7.054 0.000 .
57 . 9 THR H H 7.813 0.003 .
58 . 9 THR HA H 4.344 0.000 .
59 . 9 THR HB H 4.074 0.000 .
60 . 9 THR HG2 H 1.003 0.003 .
61 . 10 SER H H 7.873 0.000 .
62 . 10 SER HA H 4.268 0.002 .
63 . 10 SER HB2 H 3.669 0.000 .
64 . 10 SER HB3 H 3.546 0.000 .
65 . 11 CYS HB2 H 3.140 0.055 .
66 . 11 CYS HA H 4.276 0.000 .
67 . 11 CYS HB3 H 3.045 0.000 .
68 . 11 CYS H H 7.875 0.004 .
stop_
save_