data_18926 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MCh-1: A novel inhibitor cystine knot peptide from Momordica charantia ; _BMRB_accession_number 18926 _BMRB_flat_file_name bmr18926.str _Entry_type original _Submission_date 2013-01-01 _Accession_date 2013-01-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of MCh-1 using NMR' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 HE WEN-JUN . . 2 CHAN 'LAI YUE' . . 3 CLARK RICHARD J. . 4 TANG JUN . . 5 ZENG GUANG-ZHI . . 6 FRANCO OCTAVIO L. . 7 CANTACESSI CINZIA . . 8 CRAIK DAVID J. . 9 DALY NORELLE L. . 10 TAN NING-HUA . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-14 original author . stop_ _Original_release_date 2013-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Novel Inhibitor Cystine Knot Peptides from Momordica charantia' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24116036 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 HE WEN-JUN . . 2 CHAN 'LAI YUE' . . 3 CLARK RICHARD J. . 4 TANG JUN . . 5 ZENG GUANG-ZHI . . 6 FRANCO OCTAVIO L. . 7 CANTACESSI CINZIA . . 8 CRAIK DAVID J. . 9 DALY NORELLE L. . 10 TAN NING-HUA . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 8 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e75334 _Page_last e75334 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MCh-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MCh-1 $MCh-1 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_MCh-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MCh-1 _Molecular_mass 3030.585 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; GCAGKSCNILGSDPCDAGCF CLPVGIVAGVCV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 CYS 3 3 ALA 4 4 GLY 5 5 LYS 6 6 SER 7 7 CYS 8 8 ASN 9 9 ILE 10 10 LEU 11 11 GLY 12 12 SER 13 13 ASP 14 14 PRO 15 15 CYS 16 16 ASP 17 17 ALA 18 18 GLY 19 19 CYS 20 20 PHE 21 21 CYS 22 22 LEU 23 23 PRO 24 24 VAL 25 25 GLY 26 26 ILE 27 27 VAL 28 28 ALA 29 29 GLY 30 30 VAL 31 31 CYS 32 32 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 2M2Q "Solution Structure Of Mch-1: A Novel Inhibitor Cystine Knot Peptide From Momordica Charantia" 100.00 32 100.00 100.00 1.21e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MCh-1 Eudicots 3673 Eukaryota Viridiplantae Momordica charantia 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 _Details $MCh-1 'purified from the natural source' . Momordica charantia . . 'MCh-1 was isolated from the Momordica charantia seeds extract' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Lyophilized samples was dissolved in 90%H2O/10% D2O with an additional of approximately 27% acetonitrile' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MCh-1 3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' acetonitrile 27 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'for structure refinement' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ARX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _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 pH 5 0.2 pH temperature 298 0.2 K 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 4.7 internal direct . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '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 MCh-1 _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 GLY HA2 H 3.977 0.010 1 2 1 1 GLY HA3 H 3.977 0.010 1 3 2 2 CYS H H 8.622 0.010 1 4 2 2 CYS HA H 4.725 0.010 1 5 2 2 CYS HB2 H 2.888 0.010 1 6 2 2 CYS HB3 H 3.328 0.010 1 7 3 3 ALA H H 8.124 0.010 1 8 3 3 ALA HA H 3.964 0.010 1 9 3 3 ALA HB H 1.460 0.010 1 10 4 4 GLY H H 9.234 0.010 1 11 4 4 GLY HA2 H 3.501 0.010 1 12 4 4 GLY HA3 H 4.412 0.010 1 13 5 5 LYS H H 6.842 0.010 1 14 5 5 LYS HA H 4.408 0.010 1 15 5 5 LYS HB2 H 1.767 0.010 1 16 5 5 LYS HB3 H 1.755 0.010 1 17 5 5 LYS HG2 H 1.644 0.010 1 18 5 5 LYS HG3 H 1.944 0.010 1 19 5 5 LYS HE2 H 3.168 0.010 1 20 5 5 LYS HE3 H 3.168 0.010 1 21 6 6 SER H H 8.575 0.010 1 22 6 6 SER HA H 4.785 0.010 1 23 6 6 SER HB2 H 4.084 0.010 1 24 6 6 SER HB3 H 4.084 0.010 1 25 7 7 CYS H H 8.023 0.010 1 26 7 7 CYS HA H 5.094 0.010 1 27 7 7 CYS HB2 H 3.168 0.010 1 28 7 7 CYS HB3 H 3.312 0.010 1 29 8 8 ASN H H 8.496 0.010 1 30 8 8 ASN HA H 5.068 0.010 1 31 8 8 ASN HB2 H 3.020 0.010 1 32 8 8 ASN HB3 H 3.080 0.010 1 33 8 8 ASN HD21 H 7.665 0.010 1 34 8 8 ASN HD22 H 7.109 0.010 1 35 9 9 ILE H H 8.298 0.010 1 36 9 9 ILE HA H 4.485 0.010 1 37 9 9 ILE HB H 2.322 0.010 1 38 10 10 LEU H H 8.291 0.010 1 39 10 10 LEU HA H 4.461 0.010 1 40 10 10 LEU HB2 H 1.771 0.010 1 41 10 10 LEU HB3 H 1.771 0.010 1 42 10 10 LEU HG H 1.688 0.010 1 43 10 10 LEU HD1 H 1.040 0.010 1 44 10 10 LEU HD2 H 0.947 0.010 1 45 11 11 GLY H H 7.943 0.010 1 46 11 11 GLY HA2 H 3.852 0.010 1 47 11 11 GLY HA3 H 4.414 0.010 1 48 12 12 SER H H 7.679 0.010 1 49 12 12 SER HA H 4.602 0.010 1 50 12 12 SER HB2 H 3.878 0.010 1 51 12 12 SER HB3 H 4.170 0.010 1 52 13 13 ASP H H 8.288 0.010 1 53 13 13 ASP HA H 5.099 0.010 1 54 13 13 ASP HB2 H 2.700 0.010 2 55 13 13 ASP HB3 H 2.882 0.010 2 56 14 14 PRO HA H 4.748 0.010 1 57 14 14 PRO HB2 H 2.418 0.010 1 58 14 14 PRO HB3 H 2.179 0.010 1 59 14 14 PRO HG2 H 1.989 0.010 1 60 14 14 PRO HG3 H 2.088 0.010 1 61 14 14 PRO HD2 H 3.517 0.010 1 62 14 14 PRO HD3 H 3.748 0.010 1 63 15 15 CYS H H 8.626 0.010 1 64 15 15 CYS HA H 4.727 0.010 1 65 15 15 CYS HB2 H 2.608 0.010 1 66 15 15 CYS HB3 H 2.980 0.010 1 67 16 16 ASP H H 8.782 0.010 1 68 16 16 ASP HA H 4.725 0.010 1 69 16 16 ASP HB2 H 2.721 0.010 2 70 16 16 ASP HB3 H 3.113 0.010 2 71 17 17 ALA H H 8.142 0.010 1 72 17 17 ALA HA H 4.209 0.010 1 73 17 17 ALA HB H 1.463 0.010 1 74 18 18 GLY H H 8.691 0.010 1 75 18 18 GLY HA2 H 3.715 0.010 1 76 18 18 GLY HA3 H 4.486 0.010 1 77 19 19 CYS H H 8.027 0.010 1 78 19 19 CYS HA H 5.527 0.010 1 79 19 19 CYS HB2 H 2.772 0.010 1 80 19 19 CYS HB3 H 3.133 0.010 1 81 20 20 PHE H H 8.387 0.010 1 82 20 20 PHE HA H 4.987 0.010 1 83 20 20 PHE HB2 H 3.052 0.010 1 84 20 20 PHE HB3 H 3.160 0.010 1 85 20 20 PHE HD1 H 7.189 0.010 1 86 20 20 PHE HD2 H 7.336 0.010 1 87 21 21 CYS H H 8.895 0.010 1 88 21 21 CYS HA H 4.612 0.010 1 89 21 21 CYS HB2 H 2.970 0.010 1 90 21 21 CYS HB3 H 2.970 0.010 1 91 22 22 LEU H H 9.023 0.010 1 92 22 22 LEU HA H 4.953 0.010 1 93 22 22 LEU HB2 H 1.412 0.010 1 94 22 22 LEU HB3 H 2.241 0.010 1 95 22 22 LEU HG H 1.166 0.010 1 96 22 22 LEU HD1 H 1.660 0.010 1 97 22 22 LEU HD2 H 0.941 0.010 1 98 23 23 PRO HA H 4.597 0.010 1 99 23 23 PRO HB2 H 2.293 0.010 1 100 23 23 PRO HB3 H 2.293 0.010 1 101 23 23 PRO HG2 H 2.038 0.010 1 102 23 23 PRO HG3 H 2.187 0.010 1 103 23 23 PRO HD2 H 3.860 0.010 1 104 23 23 PRO HD3 H 3.860 0.010 1 105 24 24 VAL H H 8.829 0.010 1 106 24 24 VAL HA H 4.439 0.010 1 107 24 24 VAL HB H 2.262 0.010 1 108 24 24 VAL HG1 H 1.022 0.010 1 109 24 24 VAL HG2 H 0.921 0.010 1 110 25 25 GLY H H 8.070 0.010 1 111 25 25 GLY HA2 H 4.056 0.010 1 112 25 25 GLY HA3 H 4.278 0.010 1 113 26 26 ILE H H 8.317 0.010 1 114 26 26 ILE HA H 4.070 0.010 1 115 26 26 ILE HB H 2.128 0.010 1 116 26 26 ILE HG12 H 1.376 0.010 1 117 26 26 ILE HG13 H 1.678 0.010 1 118 26 26 ILE HG2 H 1.111 0.010 1 119 26 26 ILE HD1 H 1.038 0.010 1 120 27 27 VAL H H 8.045 0.010 1 121 27 27 VAL HA H 4.531 0.010 1 122 27 27 VAL HB H 2.328 0.010 1 123 27 27 VAL HG1 H 1.024 0.010 1 124 27 27 VAL HG2 H 1.024 0.010 1 125 28 28 ALA H H 7.707 0.010 1 126 28 28 ALA HA H 4.867 0.010 1 127 28 28 ALA HB H 1.579 0.010 1 128 29 29 GLY H H 8.317 0.010 1 129 29 29 GLY HA2 H 3.939 0.010 1 130 29 29 GLY HA3 H 4.857 0.010 1 131 30 30 VAL H H 8.832 0.010 1 132 30 30 VAL HA H 4.840 0.010 1 133 30 30 VAL HB H 1.864 0.010 1 134 30 30 VAL HG1 H 0.938 0.010 1 135 30 30 VAL HG2 H 0.938 0.010 1 136 31 31 CYS H H 9.092 0.010 1 137 31 31 CYS HA H 5.030 0.010 1 138 31 31 CYS HB2 H 2.698 0.010 1 139 31 31 CYS HB3 H 3.162 0.010 1 140 32 32 VAL H H 9.171 0.010 1 141 32 32 VAL HA H 4.553 0.010 1 142 32 32 VAL HB H 1.885 0.010 1 143 32 32 VAL HG1 H 0.961 0.010 1 144 32 32 VAL HG2 H 0.689 0.010 1 stop_ save_