data_4696 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A new fold in the scorpion toxin family, associated with an activity on ryanodine-sensitive calcium channel ; _BMRB_accession_number 4696 _BMRB_flat_file_name bmr4696.str _Entry_type original _Submission_date 2000-03-21 _Accession_date 2000-03-21 _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 Mosbah Amor . . 2 Kharrat Riadh . . 3 Fajloun Ziad . . 4 Renisio Jean-Guillaume . . 5 Blanc Eric . . 6 Sabatier Jean-Marc . . 7 El-Ayeb Mohamed . . 8 Darbon Herve . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-16 original BMRB . stop_ _Original_release_date 2000-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A NEW FOLD IN THE SCORPION TOXIN FAMILY, ASSOCIATED WITH AN ACTIVITY ON RYANODINE-SENSITIVE CALCIUM CHANNEL ; _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mosbah Amor . . 2 Kharrat Riadh . . 3 Fajloun Ziad . . 4 Renisio Jean-Guillaume . . 5 Blanc Eric . . 6 Sabatier Jean-Marc . . 7 El-Ayeb Mohamed . . 8 Darbon Herve . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Inhibitory cystine-knot' 'dihydropyridine receptor' maurocalcin 'ryanodine receptor' 'scorpion toxin' stop_ save_ ################################## # Molecular system description # ################################## save_system_MCA _Saveframe_category molecular_system _Mol_system_name maurocalcin _Abbreviation_common MCA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MCA $MCA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function toxin stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MCA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common maurocalcin _Abbreviation_common MCA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GDCLPHLKLCKENKDCCSKK CKRRGTNIEKRCR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 CYS 4 LEU 5 PRO 6 HIS 7 LEU 8 LYS 9 LEU 10 CYS 11 LYS 12 GLU 13 ASN 14 LYS 15 ASP 16 CYS 17 CYS 18 SER 19 LYS 20 LYS 21 CYS 22 LYS 23 ARG 24 ARG 25 GLY 26 THR 27 ASN 28 ILE 29 GLU 30 LYS 31 ARG 32 CYS 33 ARG stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1C6W 'Maurocalcin From Scorpio Maurus' 96.97 33 100.00 100.00 6.53e-09 SWISS-PROT P60254 'Maurocalcin (MCa) (Maurocalcine)' 100.00 33 100.00 100.00 1.95e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MCA 'scorpio maurus' 53956 Eukaryota Metazoa Scorpio maurus 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 $MCA '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 $MCA 5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_experiment_1_1 _Saveframe_category NMR_applied_experiment _Experiment_name experiment_1 _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 TPS H 1 'methyl protons' ppm 0.0 internal direct spherical internal parallel 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_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label experiment_1 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name MCA _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 GLY H H 8.77 . 1 2 . 1 GLY HA2 H 4.74 . 2 3 . 1 GLY HA3 H 3.87 . 2 4 . 2 ASP H H 8.76 . 1 5 . 2 ASP HA H 4.84 . 1 6 . 2 ASP HB2 H 2.92 . 2 7 . 2 ASP HB3 H 2.81 . 2 8 . 3 CYS H H 8.24 . 1 9 . 3 CYS HA H 4.75 . 1 10 . 3 CYS HB2 H 3.20 . 2 11 . 3 CYS HB3 H 2.92 . 2 12 . 4 LEU H H 9.21 . 1 13 . 4 LEU HA H 4.83 . 1 14 . 4 LEU HB2 H 2.20 . 1 15 . 4 LEU HB3 H 2.20 . 1 16 . 4 LEU HG H 1.88 . 1 17 . 4 LEU HD1 H 1.33 . 2 18 . 4 LEU HD2 H 0.95 . 2 19 . 5 PRO HA H 4.57 . 1 20 . 5 PRO HB2 H 2.38 . 2 21 . 5 PRO HB3 H 2.20 . 2 22 . 5 PRO HG2 H 1.84 . 1 23 . 5 PRO HG3 H 1.84 . 1 24 . 5 PRO HD2 H 4.06 . 2 25 . 5 PRO HD3 H 3.64 . 2 26 . 6 HIS H H 8.07 . 1 27 . 6 HIS HA H 4.16 . 1 28 . 6 HIS HB2 H 3.23 . 2 29 . 6 HIS HB3 H 3.10 . 2 30 . 6 HIS HD2 H 8.72 . 2 31 . 6 HIS HE1 H 7.40 . 2 32 . 7 LEU H H 9.34 . 1 33 . 7 LEU HA H 3.56 . 1 34 . 7 LEU HB2 H 1.96 . 2 35 . 7 LEU HB3 H 1.59 . 2 36 . 7 LEU HG H 0.37 . 1 37 . 7 LEU HD1 H 0.73 . 2 38 . 7 LEU HD2 H 0.63 . 2 39 . 8 LYS H H 7.45 . 1 40 . 8 LYS HA H 4.32 . 1 41 . 8 LYS HB2 H 1.90 . 2 42 . 8 LYS HB3 H 1.81 . 2 43 . 8 LYS HG2 H 1.55 . 2 44 . 8 LYS HG3 H 1.43 . 2 45 . 8 LYS HD2 H 1.72 . 1 46 . 8 LYS HD3 H 1.72 . 1 47 . 8 LYS HE2 H 3.02 . 2 48 . 8 LYS HE3 H 2.97 . 2 49 . 8 LYS HZ H 7.61 . 1 50 . 9 LEU H H 8.22 . 1 51 . 9 LEU HA H 4.61 . 1 52 . 9 LEU HB2 H 1.61 . 2 53 . 9 LEU HB3 H 1.47 . 2 54 . 9 LEU HG H 1.68 . 1 55 . 9 LEU HD1 H 0.93 . 2 56 . 9 LEU HD2 H 0.84 . 2 57 . 10 CYS H H 7.98 . 1 58 . 10 CYS HA H 4.91 . 1 59 . 10 CYS HB2 H 3.13 . 2 60 . 10 CYS HB3 H 3.06 . 2 61 . 11 LYS H H 8.71 . 1 62 . 11 LYS HA H 4.42 . 1 63 . 11 LYS HB2 H 1.86 . 1 64 . 11 LYS HB3 H 1.67 . 1 65 . 11 LYS HG2 H 1.44 . 2 66 . 11 LYS HG3 H 1.34 . 2 67 . 11 LYS HE2 H 2.97 . 1 68 . 11 LYS HE3 H 2.97 . 1 69 . 11 LYS HZ H 7.49 . 1 70 . 12 GLU H H 7.86 . 1 71 . 12 GLU HA H 4.68 . 1 72 . 12 GLU HB2 H 1.85 . 1 73 . 12 GLU HB3 H 1.85 . 1 74 . 12 GLU HG2 H 2.30 . 1 75 . 12 GLU HG3 H 2.30 . 1 76 . 13 ASN H H 9.03 . 1 77 . 13 ASN HA H 3.98 . 1 78 . 13 ASN HB2 H 2.82 . 1 79 . 13 ASN HB3 H 2.82 . 1 80 . 13 ASN HD21 H 6.87 . 2 81 . 13 ASN HD22 H 7.72 . 2 82 . 14 LYS H H 8.42 . 1 83 . 14 LYS HA H 4.03 . 1 84 . 14 LYS HB2 H 1.92 . 2 85 . 14 LYS HB3 H 1.82 . 2 86 . 14 LYS HG2 H 1.33 . 1 87 . 14 LYS HG3 H 1.33 . 1 88 . 14 LYS HD2 H 1.63 . 1 89 . 14 LYS HD3 H 1.63 . 1 90 . 14 LYS HE2 H 2.95 . 1 91 . 14 LYS HE3 H 2.95 . 1 92 . 14 LYS HZ H 7.48 . 1 93 . 15 ASP H H 7.77 . 1 94 . 15 ASP HA H 4.41 . 1 95 . 15 ASP HB2 H 2.99 . 1 96 . 15 ASP HB3 H 2.99 . 1 97 . 16 CYS H H 7.77 . 1 98 . 16 CYS HA H 4.99 . 1 99 . 16 CYS HB2 H 3.49 . 2 100 . 16 CYS HB3 H 2.60 . 2 101 . 17 CYS H H 10.07 . 1 102 . 17 CYS HA H 4.51 . 1 103 . 17 CYS HB2 H 3.21 . 2 104 . 17 CYS HB3 H 2.85 . 2 105 . 18 SER H H 9.29 . 1 106 . 18 SER HA H 4.20 . 1 107 . 18 SER HB2 H 4.08 . 2 108 . 18 SER HB3 H 3.86 . 2 109 . 19 LYS H H 7.63 . 1 110 . 19 LYS HA H 4.15 . 1 111 . 19 LYS HB2 H 2.11 . 2 112 . 19 LYS HB3 H 1.93 . 2 113 . 19 LYS HG2 H 1.38 . 2 114 . 19 LYS HG3 H 1.26 . 2 115 . 19 LYS HD2 H 1.81 . 2 116 . 19 LYS HD3 H 1.57 . 2 117 . 19 LYS HE2 H 3.02 . 1 118 . 19 LYS HE3 H 3.02 . 1 119 . 19 LYS HZ H 7.52 . 1 120 . 20 LYS H H 7.40 . 1 121 . 20 LYS HA H 4.40 . 1 122 . 20 LYS HB2 H 1.69 . 1 123 . 20 LYS HB3 H 1.69 . 1 124 . 20 LYS HG2 H 1.34 . 2 125 . 20 LYS HG3 H 1.21 . 2 126 . 20 LYS HD2 H 1.52 . 1 127 . 20 LYS HD3 H 1.52 . 1 128 . 20 LYS HE2 H 2.95 . 1 129 . 20 LYS HE3 H 2.95 . 1 130 . 20 LYS HZ H 7.54 . 1 131 . 21 CYS H H 8.96 . 1 132 . 21 CYS HA H 4.94 . 1 133 . 21 CYS HB2 H 2.96 . 2 134 . 21 CYS HB3 H 2.69 . 2 135 . 22 LYS H H 8.33 . 1 136 . 22 LYS HA H 4.95 . 1 137 . 22 LYS HB2 H 1.96 . 2 138 . 22 LYS HB3 H 1.62 . 2 139 . 22 LYS HG2 H 1.35 . 1 140 . 22 LYS HG3 H 1.35 . 1 141 . 22 LYS HD2 H 1.71 . 1 142 . 22 LYS HD3 H 1.71 . 1 143 . 22 LYS HE2 H 2.95 . 1 144 . 22 LYS HE3 H 2.95 . 1 145 . 22 LYS HZ H 7.67 . 1 146 . 23 ARG H H 9.06 . 1 147 . 23 ARG HA H 4.61 . 1 148 . 23 ARG HB2 H 1.73 . 1 149 . 23 ARG HB3 H 1.73 . 1 150 . 23 ARG HG2 H 1.59 . 2 151 . 23 ARG HG3 H 1.48 . 2 152 . 23 ARG HD2 H 3.16 . 1 153 . 23 ARG HD3 H 3.16 . 1 154 . 23 ARG HE H 6.86 . 2 155 . 24 ARG H H 8.85 . 1 156 . 24 ARG HA H 4.49 . 1 157 . 24 ARG HB2 H 1.78 . 2 158 . 24 ARG HB3 H 1.58 . 2 159 . 24 ARG HG2 H 1.52 . 1 160 . 24 ARG HG3 H 1.52 . 1 161 . 24 ARG HD2 H 3.14 . 1 162 . 24 ARG HD3 H 3.14 . 1 163 . 24 ARG HE H 7.23 . 1 164 . 25 GLY H H 8.71 . 1 165 . 25 GLY HA2 H 4.10 . 2 166 . 25 GLY HA3 H 3.91 . 2 167 . 26 THR H H 8.50 . 1 168 . 26 THR HA H 4.17 . 1 169 . 26 THR HB H 4.41 . 1 170 . 26 THR HG2 H 1.20 . 1 171 . 27 ASN H H 7.99 . 1 172 . 27 ASN HA H 4.66 . 1 173 . 27 ASN HB2 H 2.94 . 1 174 . 27 ASN HB3 H 2.94 . 1 175 . 27 ASN HD21 H 6.97 . 2 176 . 27 ASN HD22 H 6.77 . 2 177 . 28 ILE H H 8.30 . 1 178 . 28 ILE HA H 3.97 . 1 179 . 28 ILE HB H 1.96 . 1 180 . 28 ILE HG12 H 1.39 . 2 181 . 28 ILE HG13 H 1.28 . 2 182 . 28 ILE HG2 H 0.94 . 1 183 . 28 ILE HD1 H 0.86 . 1 184 . 29 GLU H H 8.18 . 1 185 . 29 GLU HA H 4.19 . 1 186 . 29 GLU HB2 H 1.95 . 2 187 . 29 GLU HB3 H 1.84 . 2 188 . 29 GLU HG2 H 2.40 . 1 189 . 29 GLU HG3 H 2.40 . 1 190 . 30 LYS H H 8.46 . 1 191 . 30 LYS HA H 4.05 . 1 192 . 30 LYS HB2 H 1.83 . 2 193 . 30 LYS HB3 H 1.56 . 2 194 . 30 LYS HG2 H 1.06 . 1 195 . 30 LYS HG3 H 1.06 . 1 196 . 30 LYS HD2 H 1.34 . 1 197 . 30 LYS HD3 H 1.34 . 1 198 . 30 LYS HE2 H 2.88 . 1 199 . 30 LYS HE3 H 2.88 . 1 200 . 30 LYS HZ H 7.48 . 1 201 . 31 ARG H H 7.71 . 1 202 . 31 ARG HA H 5.24 . 1 203 . 31 ARG HB2 H 1.23 . 2 204 . 31 ARG HB3 H 1.15 . 2 205 . 31 ARG HG2 H 1.34 . 1 206 . 31 ARG HG3 H 1.34 . 1 207 . 31 ARG HD2 H 3.12 . 2 208 . 31 ARG HD3 H 2.88 . 2 209 . 31 ARG HE H 7.31 . 1 210 . 32 CYS H H 8.63 . 1 211 . 32 CYS HA H 5.26 . 1 212 . 32 CYS HB2 H 3.36 . 2 213 . 32 CYS HB3 H 2.90 . 2 214 . 33 ARG H H 9.12 . 1 215 . 33 ARG HA H 4.41 . 1 216 . 33 ARG HB2 H 1.84 . 2 217 . 33 ARG HB3 H 2.10 . 2 218 . 33 ARG HG2 H 1.69 . 2 219 . 33 ARG HG3 H 1.62 . 2 220 . 33 ARG HD2 H 3.10 . 2 221 . 33 ARG HD3 H 2.96 . 2 222 . 33 ARG HE H 6.78 . 1 stop_ save_