data_18536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; KB1[GHRW;23-28] ; _BMRB_accession_number 18536 _BMRB_flat_file_name bmr18536.str _Entry_type original _Submission_date 2012-06-20 _Accession_date 2012-06-20 _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 Daly Norelle L. . 2 Eliasen Rasmus . . 3 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2012-08-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Design, synthesis, structural and functional characterization of novel melanocortin agonists based on the cyclotide kalata B1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23012369 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eliasen Rasmus . . 2 Daly Norelle L. . 3 Wulff Birgitte S. . 4 Andresen Thomas L. . 5 Conde-Frieboes Kilian W. . 6 Craik David J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 40493 _Page_last 40501 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KB1[GHRW; 23-28]' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KB1[GHRW; 23-28]' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3020.448 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; CGETCVGGTCNTPGCTCSWP VCGHFRWGV ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 GLY 3 GLU 4 THR 5 CYS 6 VAL 7 GLY 8 GLY 9 THR 10 CYS 11 ASN 12 THR 13 PRO 14 GLY 15 CYS 16 THR 17 CYS 18 SER 19 TRP 20 PRO 21 VAL 22 CYS 23 GLY 24 HIS 25 PHE 26 ARG 27 TRP 28 GLY 29 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16235 "loop 6" 75.86 29 100.00 100.00 8.97e-05 BMRB 18506 Tg_Micronemal_Protein_5 100.00 29 100.00 100.00 1.86e-10 BMRB 19611 entity 75.86 33 100.00 100.00 1.01e-04 PDB 1JJZ "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" 75.86 29 100.00 100.00 9.55e-05 PDB 1K48 "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" 75.86 29 100.00 100.00 9.55e-05 PDB 1KAL "Elucidation Of The Primary And Three-Dimensional Structure Of The Uterotonic Polypeptide Kalata B1" 58.62 29 100.00 100.00 9.02e-01 PDB 1NB1 "High Resolution Solution Structure Of Kalata B1" 75.86 29 100.00 100.00 8.97e-05 PDB 1ORX "Solution Structure Of The Acyclic Permutant Des-(24-28)- Kalata B1" 75.86 24 100.00 100.00 1.21e-04 PDB 1ZNU "Structure Of Cyclotide Kalata B1 In Dpc Micelles Solution" 72.41 29 100.00 100.00 3.85e-04 PDB 2KHB "Solution Structure Of Linear Kalata B1 (Loop 6)" 75.86 29 100.00 100.00 8.97e-05 PDB 2LUR "Nmr Solution Structure Of Kb1[ghrw;23-28]" 100.00 29 100.00 100.00 1.86e-10 PDB 2MH1 "Enzymatic Cyclisation Of Kalata B1 Using Sortase A" 75.86 33 100.00 100.00 1.01e-04 PDB 4TTM "Racemic Structure Of Kalata B1 (kb1)" 75.86 29 100.00 100.00 8.97e-05 GB AAL05477 "kalata B1 precursor [Oldenlandia affinis]" 75.86 124 100.00 100.00 1.73e-06 GB ACI29319 "kalata B1 precursor protein, partial [Oldenlandia affinis]" 75.86 121 100.00 100.00 2.04e-06 GB ADJ17473 "cyclotide precursor Oak10, partial [Oldenlandia affinis]" 75.86 106 100.00 100.00 2.79e-06 PIR A56283 "kalata B1 [validated] - Oldenlandia affinis" 58.62 29 100.00 100.00 8.23e-01 SP P56254 "RecName: Full=Kalata-B1; Flags: Precursor" 75.86 124 100.00 100.00 1.73e-06 SP P83938 "RecName: Full=Kalata-B4" 75.86 29 100.00 100.00 8.51e-05 SP P85185 "RecName: Full=Cycloviolacin-O22" 75.86 29 100.00 100.00 8.78e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity '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 $entity 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address 'University of Cambridge' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 3 . pH pressure 1 . atm 'ionic strength' 0 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water H 1 protons ppm 4.75 internal direct . . . 1 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'KB1[GHRW; 23-28]' _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 1 CYS HA H 4.734 0.011 . 2 1 1 CYS HB2 H 2.948 0.054 . 3 1 1 CYS HB3 H 3.097 0.049 . 4 1 1 CYS H H 8.416 0.002 . 5 2 2 GLY H H 8.196 0.004 . 6 2 2 GLY HA2 H 3.777 0.042 . 7 2 2 GLY HA3 H 3.888 0.054 . 8 3 3 GLU H H 7.892 0.002 . 9 3 3 GLU HA H 4.519 0.001 . 10 3 3 GLU HB2 H 2.108 0.004 . 11 3 3 GLU HB3 H 1.964 0.006 . 12 3 3 GLU HG2 H 2.390 0.008 . 13 3 3 GLU HG3 H 2.390 0.008 . 14 4 4 THR H H 8.143 0.003 . 15 4 4 THR HA H 4.597 0.009 . 16 4 4 THR HB H 4.242 0.007 . 17 4 4 THR HG2 H 1.114 0.003 . 18 5 5 CYS H H 8.564 0.001 . 19 5 5 CYS HA H 4.752 0.009 . 20 5 5 CYS HB2 H 2.831 0.119 . 21 5 5 CYS HB3 H 3.126 0.093 . 22 6 6 VAL H H 8.369 0.005 . 23 6 6 VAL HA H 3.962 0.009 . 24 6 6 VAL HB H 1.968 0.005 . 25 6 6 VAL HG1 H 0.922 0.006 . 26 7 7 GLY H H 8.803 0.004 . 27 7 7 GLY HA2 H 3.911 0.054 . 28 7 7 GLY HA3 H 3.976 0.048 . 29 8 8 GLY H H 8.267 0.004 . 30 8 8 GLY HA2 H 4.249 0.007 . 31 8 8 GLY HA3 H 3.943 0.009 . 32 9 9 THR H H 7.680 0.003 . 33 9 9 THR HA H 4.624 0.004 . 34 9 9 THR HB H 4.124 0.005 . 35 9 9 THR HG2 H 1.113 0.003 . 36 10 10 CYS H H 8.068 0.001 . 37 10 10 CYS HA H 4.745 0.011 . 38 10 10 CYS HB2 H 3.066 0.007 . 39 10 10 CYS HB3 H 3.066 0.007 . 40 11 11 ASN H H 8.739 0.005 . 41 11 11 ASN HA H 4.590 0.005 . 42 11 11 ASN HB2 H 2.730 0.005 . 43 11 11 ASN HB3 H 2.730 0.005 . 44 11 11 ASN HD21 H 7.077 0.363 . 45 12 12 THR H H 7.972 0.003 . 46 12 12 THR HA H 4.531 0.004 . 47 12 12 THR HB H 4.111 0.006 . 48 12 12 THR HG2 H 1.219 0.003 . 49 13 13 PRO HA H 4.226 0.005 . 50 13 13 PRO HB2 H 1.844 0.005 . 51 13 13 PRO HB3 H 2.271 0.004 . 52 13 13 PRO HG2 H 1.954 0.041 . 53 13 13 PRO HG3 H 2.065 0.047 . 54 13 13 PRO HD2 H 4.033 0.005 . 55 13 13 PRO HD3 H 3.658 0.004 . 56 14 14 GLY H H 8.579 0.002 . 57 14 14 GLY HA2 H 3.619 0.156 . 58 14 14 GLY HA3 H 4.015 0.146 . 59 15 15 CYS H H 7.677 0.003 . 60 15 15 CYS HA H 4.911 0.004 . 61 15 15 CYS HB2 H 3.199 0.008 . 62 15 15 CYS HB3 H 2.756 0.011 . 63 16 16 THR H H 9.017 0.003 . 64 16 16 THR HA H 4.464 0.006 . 65 16 16 THR HB H 3.945 0.002 . 66 16 16 THR HG2 H 1.052 0.003 . 67 17 17 CYS H H 9.050 0.003 . 68 17 17 CYS HA H 4.588 0.003 . 69 17 17 CYS HB2 H 3.106 0.008 . 70 17 17 CYS HB3 H 2.892 0.002 . 71 18 18 SER H H 8.938 0.004 . 72 18 18 SER HA H 4.661 0.004 . 73 18 18 SER HB2 H 3.667 0.035 . 74 18 18 SER HB3 H 3.800 0.032 . 75 19 19 TRP H H 8.380 0.002 . 76 19 19 TRP HA H 4.107 0.002 . 77 19 19 TRP HB2 H 3.212 0.007 . 78 19 19 TRP HB3 H 3.212 0.007 . 79 19 19 TRP HD1 H 7.191 0.002 . 80 19 19 TRP HE1 H 10.300 0.002 . 81 19 19 TRP HE3 H 7.414 0.001 . 82 19 19 TRP HZ2 H 7.481 0.005 . 83 20 20 PRO HA H 3.366 0.004 . 84 20 20 PRO HB2 H 1.580 0.239 . 85 20 20 PRO HB3 H 0.344 0.540 . 86 20 20 PRO HG2 H 1.305 0.041 . 87 20 20 PRO HG3 H 1.407 0.032 . 88 20 20 PRO HD2 H 3.244 0.007 . 89 20 20 PRO HD3 H 3.175 0.004 . 90 21 21 VAL H H 8.226 0.004 . 91 21 21 VAL HA H 4.236 0.008 . 92 21 21 VAL HB H 2.059 0.009 . 93 21 21 VAL HG1 H 0.775 0.005 . 94 21 21 VAL HG2 H 0.775 0.005 . 95 22 22 CYS H H 7.975 0.002 . 96 22 22 CYS HA H 4.987 0.004 . 97 22 22 CYS HB2 H 3.089 0.011 . 98 22 22 CYS HB3 H 2.728 0.008 . 99 23 23 GLY H H 8.748 0.007 . 100 23 23 GLY HA2 H 3.862 0.128 . 101 23 23 GLY HA3 H 4.281 0.147 . 102 24 24 HIS H H 8.346 0.002 . 103 24 24 HIS HA H 4.771 0.008 . 104 24 24 HIS HB2 H 3.086 0.006 . 105 24 24 HIS HB3 H 2.947 0.007 . 106 24 24 HIS HD2 H 6.977 0.001 . 107 24 24 HIS HE1 H 8.417 0.004 . 108 25 25 PHE H H 8.411 0.005 . 109 25 25 PHE HA H 4.461 0.004 . 110 25 25 PHE HB2 H 2.874 0.009 . 111 25 25 PHE HB3 H 2.874 0.009 . 112 25 25 PHE HD1 H 7.135 0.003 . 113 25 25 PHE HD2 H 7.135 0.003 . 114 26 26 ARG H H 8.274 0.003 . 115 26 26 ARG HA H 3.879 0.003 . 116 26 26 ARG HB2 H 1.525 0.005 . 117 26 26 ARG HB3 H 1.526 0.005 . 118 26 26 ARG HG2 H 1.032 0.012 . 119 26 26 ARG HG3 H 1.032 0.012 . 120 26 26 ARG HD2 H 2.885 0.009 . 121 26 26 ARG HD3 H 2.885 0.009 . 122 26 26 ARG HE H 6.932 0.002 . 123 27 27 TRP H H 7.699 0.008 . 124 27 27 TRP HA H 4.677 0.004 . 125 27 27 TRP HB2 H 3.253 0.005 . 126 27 27 TRP HB3 H 3.124 0.006 . 127 27 27 TRP HD1 H 7.101 0.006 . 128 27 27 TRP HE1 H 10.032 0.004 . 129 27 27 TRP HE3 H 7.469 0.006 . 130 27 27 TRP HZ2 H 7.323 0.001 . 131 28 28 GLY H H 7.922 0.002 . 132 28 28 GLY HA2 H 3.892 0.033 . 133 28 28 GLY HA3 H 3.976 0.036 . 134 29 29 VAL H H 8.109 0.001 . 135 29 29 VAL HA H 4.225 0.006 . 136 29 29 VAL HB H 2.165 0.005 . 137 29 29 VAL HG1 H 0.867 0.011 . 138 29 29 VAL HG2 H 0.873 0.000 . stop_ save_