data_6423 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR strcutre of sst1-selective somatostatin (SRIF) analog 1 ; _BMRB_accession_number 6423 _BMRB_flat_file_name bmr6423.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" 78 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)' 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_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 ; YCKFXXXTFXSC ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 CYS 3 LYS 4 PHE 5 AA4 6 DTR 7 IAM 8 THR 9 PHE 10 193 11 SER 12 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_AA4 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '2-AMINO-5-HYDROXYPENTANOIC ACID' _BMRB_code AA4 _PDB_code AA4 _Standard_residue_derivative . _Molecular_mass 133.146 _Mol_paramagnetic . _Details . 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 . ? CD CD C . 0 . ? OE OE 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 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE HE 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD OE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING OE HE ? ? SING OXT HXT ? ? stop_ save_ 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_ save_chem_comp_193 _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common '(2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID' _BMRB_code . _PDB_code 193 _Standard_residue_derivative . _Molecular_mass 189.212 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Aug 2 10:43:53 2011 ; 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_ _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 HA H 3.930 0.000 . 2 . 1 TYR HB2 H 3.059 0.006 . 3 . 1 TYR HB3 H 2.730 0.002 . 4 . 1 TYR HD1 H 7.047 0.003 . 5 . 1 TYR HE1 H 6.669 0.006 . 6 . 2 CYS H H 8.774 0.004 . 7 . 2 CYS HA H 4.778 0.001 . 8 . 2 CYS HB2 H 3.152 0.002 . 9 . 2 CYS HB3 H 2.864 0.002 . 10 . 3 LYS H H 8.513 0.004 . 11 . 3 LYS HA H 4.268 0.008 . 12 . 3 LYS HB2 H 1.557 0.000 . 13 . 3 LYS HG2 H 1.303 0.000 . 14 . 3 LYS HD2 H 1.464 0.000 . 15 . 3 LYS HE2 H 2.714 0.000 . 16 . 3 LYS HZ H 7.859 0.000 . 17 . 4 PHE H H 8.289 0.002 . 18 . 4 PHE HA H 4.622 0.000 . 19 . 4 PHE HB2 H 2.890 0.003 . 20 . 4 PHE HB3 H 2.757 0.004 . 21 . 4 PHE HD1 H 7.143 0.000 . 22 . 4 PHE HE1 H 6.849 0.164 . 23 . 4 PHE HZ H 7.062 0.000 . 24 . 5 AA4 H H 8.210 0.000 . 25 . 5 AA4 HA H 4.234 0.001 . 26 . 5 AA4 HB2 H 1.765 0.003 . 27 . 5 AA4 HB3 H 1.588 0.000 . 28 . 5 AA4 HG2 H 1.920 0.001 . 29 . 5 AA4 HG3 H 1.842 0.000 . 30 . 6 DTR H H 8.219 0.002 . 31 . 6 DTR HA H 4.371 0.001 . 32 . 6 DTR HB2 H 2.906 0.008 . 33 . 6 DTR HB3 H 2.663 0.000 . 34 . 6 DTR HD1 H 6.999 0.000 . 35 . 6 DTR HE3 H 7.541 0.002 . 36 . 6 DTR HE1 H 10.780 0.004 . 37 . 6 DTR HZ2 H 7.301 0.000 . 38 . 6 DTR HH2 H 7.063 0.004 . 39 . 6 DTR HZ3 H 7.014 0.000 . 40 . 7 IAM H H 8.783 0.001 . 41 . 7 IAM HA H 4.391 0.001 . 42 . 7 IAM HB2 H 3.089 0.002 . 43 . 7 IAM HB3 H 2.664 0.000 . 44 . 7 IAM HD1 H 7.293 0.000 . 45 . 7 IAM HE1 H 7.321 0.004 . 46 . 7 IAM HT H 4.019 0.004 . 47 . 7 IAM HI H 3.126 0.002 . 48 . 7 IAM HK H 1.112 0.004 . 49 . 8 THR H H 7.366 0.002 . 50 . 8 THR HA H 4.370 0.001 . 51 . 8 THR HB H 4.022 0.000 . 52 . 8 THR HG2 H 1.004 0.001 . 53 . 9 PHE H H 8.365 0.002 . 54 . 9 PHE HA H 4.434 0.002 . 55 . 9 PHE HB2 H 3.006 0.000 . 56 . 9 PHE HB3 H 2.750 0.000 . 57 . 9 PHE HD1 H 7.134 0.002 . 58 . 9 PHE HE1 H 6.668 0.000 . 59 . 9 PHE HZ H 7.039 0.000 . 60 . 10 193 H H 7.791 0.003 . 61 . 10 193 HA H 4.357 0.001 . 62 . 10 193 HB2 H 3.171 0.000 . 63 . 10 193 HG2 H 2.251 0.003 . 64 . 10 193 HG3 H 2.164 0.000 . 65 . 10 193 HD H 7.816 0.002 . 66 . 10 193 HZ2 H 1.778 0.003 . 67 . 10 193 HZ3 H 1.527 0.006 . 68 . 10 193 HT2 H 4.355 0.005 . 69 . 10 193 HT3 H 3.026 0.001 . 70 . 10 193 HH H 7.866 0.002 . 71 . 11 SER H H 8.098 0.001 . 72 . 11 SER HA H 4.212 0.000 . 73 . 11 SER HB2 H 3.623 0.000 . 74 . 11 SER HB3 H 3.562 0.004 . 75 . 12 CYS H H 7.980 0.000 . 76 . 12 CYS HA H 4.308 0.000 . 77 . 12 CYS HB2 H 3.026 0.001 . 78 . 12 CYS HB3 H 2.966 0.000 . stop_ save_