data_6066 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure-Activity Relationships in a Sodium Channels Inhibitor Hainantoxin-Iv ; _BMRB_accession_number 6066 _BMRB_flat_file_name bmr6066.str _Entry_type original _Submission_date 2004-01-08 _Accession_date 2004-01-08 _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 Li D. L. . 2 Lu S. Y. . 3 Gu X. C. . 4 Liang S. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 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 6067 'mutant at residue 27 and 29' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-Activity Relationships of Hainantoxin-IV, structure determination of active and inactive sodium channel blockers ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15201273 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li D. L. . 2 Xiao Y. . . 3 Xu X. . . 4 Xong X. . . 5 Lu S. Y. . 6 Liu Z. . . 7 Zhu Q. . . 8 Wang M. . . 9 Gu X. C. . 10 Liang S. P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 279 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37734 _Page_last 37740 _Year 2004 _Details . loop_ _Keyword 'INHIBITOR CYSTINE KNOT MOTIF' NEUROTOXIN stop_ save_ ################################## # Molecular system description # ################################## save_system_HNTX-IV _Saveframe_category molecular_system _Mol_system_name 'K27A Hainantoxin-IV' _Abbreviation_common HNTX-IV _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hainantoxin-IV $HNTX-IV 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_HNTX-IV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'K27A Hainantoxin-IV' _Abbreviation_common HNTX-IV _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; ECLGFGKGCNPSNDQCCKSS NLVCSRAHRWCKYEIX ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 CYS 3 LEU 4 GLY 5 PHE 6 GLY 7 LYS 8 GLY 9 CYS 10 ASN 11 PRO 12 SER 13 ASN 14 ASP 15 GLN 16 CYS 17 CYS 18 LYS 19 SER 20 SER 21 ASN 22 LEU 23 VAL 24 CYS 25 SER 26 ARG 27 ALA 28 HIS 29 ARG 30 TRP 31 CYS 32 LYS 33 TYR 34 GLU 35 ILE 36 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5674 HNTX-IV 97.14 35 97.06 97.06 1.16e-14 PDB 1NIY "Three Dimensional Solution Structure Of Hainantoxin-Iv By 2d 1h-Nmr" 97.14 36 97.06 97.06 9.44e-15 PDB 1RYV "Three Dimensional Solution Structure Of The K27a Mutant Of Sodium Channels Inhibitor Hainantoxin-Iv By 2d 1h-Nmr" 97.14 36 100.00 100.00 1.82e-15 GB ADB56725 "HNTX-IV precursor [Haplopelma hainanum]" 97.14 86 97.06 97.06 1.19e-15 GB ADB56726 "HNTX-IV.2 precursor [Haplopelma hainanum]" 97.14 86 97.06 97.06 1.30e-15 GB ADB56830 "HNTX-IV.3 precursor [Haplopelma hainanum]" 97.14 86 97.06 97.06 1.16e-15 SP D2Y232 "RecName: Full=Mu-theraphotoxin-Hhn1b; Short=Mu-TRTX-Hhn1b; AltName: Full=Hainantoxin-4; AltName: Full=Hainantoxin-IV; Short=HnT" 97.14 86 97.06 97.06 1.19e-15 SP D2Y233 "RecName: Full=Mu-theraphotoxin-Hhn1b; Short=Mu-TRTX-Hhn1b; AltName: Full=Hainantoxin-4.2; AltName: Full=Hainantoxin-IV.2; Short" 97.14 86 97.06 97.06 1.30e-15 SP D2Y2D7 "RecName: Full=Mu-theraphotoxin-Hhn1b; Short=Mu-TRTX-Hhn1b; AltName: Full=Hainantoxin-4.3; AltName: Full=Hainantoxin-IV.3; Short" 97.14 86 97.06 97.06 1.16e-15 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 24 17:35:08 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ $HNTX-IV 'Chinese bird hunting spider' . Eukaryota Metazoa Selenocosmia hainana 'venom gland' 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 $HNTX-IV 'chemical synthesis' . . . . . 'SYNTHESIZED USING STANDARD FMOC CHEMISTRY.' 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 $HNTX-IV 5.0 mM . 'deuterium acetic acid BU' 20 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task refinement stop_ _Details . save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98.0 loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _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 'ionic strength' 20 . mM pH 4.00 0.1 pH pressure 1 . atm temperature 295 1 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 DSS H 1 'methyl protons' ppm 0.0 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_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 Hainantoxin-IV _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 GLU HG2 H 2.48 . . 2 . 1 GLU HA H 4.18 . . 3 . 1 GLU HB2 H 2.16 . . 4 . 2 CYS H H 8.76 . . 5 . 2 CYS HB3 H 3.36 . . 6 . 2 CYS HA H 5.04 . . 7 . 2 CYS HB2 H 3.25 . . 8 . 3 LEU H H 8.8 . . 9 . 3 LEU HB3 H 1.81 . . 10 . 3 LEU HD1 H 0.87 . . 11 . 3 LEU HD2 H 0.98 . . 12 . 3 LEU HG H 1.62 . . 13 . 3 LEU HA H 4.36 . . 14 . 3 LEU HB2 H 1.39 . . 15 . 4 GLY H H 8.01 . . 16 . 4 GLY HA3 H 4.15 . . 17 . 4 GLY HA2 H 3.69 . . 18 . 5 PHE H H 8.42 . . 19 . 5 PHE HB3 H 2.97 . . 20 . 5 PHE HD1 H 6.86 . . 21 . 5 PHE HD2 H 6.86 . . 22 . 5 PHE HE1 H 7.35 . . 23 . 5 PHE HE2 H 7.35 . . 24 . 5 PHE HA H 3.6 . . 25 . 5 PHE HB2 H 2.81 . . 26 . 6 GLY H H 8.59 . . 27 . 6 GLY HA3 H 3.56 . . 28 . 6 GLY HA2 H 2.81 . . 29 . 7 LYS H H 7.46 . . 30 . 7 LYS HB3 H 2.01 . . 31 . 7 LYS HG2 H 1.22 . . 32 . 7 LYS HG3 H 1.53 . . 33 . 7 LYS HD2 H 1.66 . . 34 . 7 LYS HE2 H 3.02 . . 35 . 7 LYS HZ H 7.57 . . 36 . 7 LYS HA H 4.29 . . 37 . 7 LYS HB2 H 1.82 . . 38 . 8 GLY H H 8.63 . . 39 . 8 GLY HA3 H 4.62 . . 40 . 8 GLY HA2 H 3.75 . . 41 . 9 CYS H H 8.13 . . 42 . 9 CYS HB3 H 3.11 . . 43 . 9 CYS HA H 4.86 . . 44 . 9 CYS HB2 H 2.98 . . 45 . 10 ASN H H 9.15 . . 46 . 10 ASN HB3 H 3.03 . . 47 . 10 ASN HD21 H 7.12 . . 48 . 10 ASN HD22 H 7.78 . . 49 . 10 ASN HA H 5.14 . . 50 . 10 ASN HB2 H 2.79 . . 51 . 11 PRO HB3 H 2.10 . . 52 . 11 PRO HG2 H 1.81 . . 53 . 11 PRO HG3 H 2.08 . . 54 . 11 PRO HD2 H 3.81 . . 55 . 11 PRO HD3 H 3.94 . . 56 . 11 PRO HA H 3.87 . . 57 . 11 PRO HB2 H 2.01 . . 58 . 12 SER H H 7.81 . . 59 . 12 SER HB3 H 3.94 . . 60 . 12 SER HA H 4.44 . . 61 . 12 SER HB2 H 3.82 . . 62 . 13 ASN H H 7.6 . . 63 . 13 ASN HD21 H 6.86 . . 64 . 13 ASN HD22 H 7.54 . . 65 . 13 ASN HA H 4.66 . . 66 . 13 ASN HB2 H 2.65 . . 67 . 14 ASP H H 8.7 . . 68 . 14 ASP HB3 H 3.04 . . 69 . 14 ASP HA H 4.14 . . 70 . 14 ASP HB2 H 2.52 . . 71 . 15 GLN H H 8.1 . . 72 . 15 GLN HB3 H 2.75 . . 73 . 15 GLN HG2 H 2.36 . . 74 . 15 GLN HG3 H 2.44 . . 75 . 15 GLN HE21 H 6.88 . . 76 . 15 GLN HE22 H 7.11 . . 77 . 15 GLN HA H 4.64 . . 78 . 15 GLN HB2 H 1.80 . . 79 . 16 CYS H H 9.32 . . 80 . 16 CYS HB3 H 2.80 . . 81 . 16 CYS HA H 5 . . 82 . 16 CYS HB2 H 2.64 . . 83 . 17 CYS H H 9.22 . . 84 . 17 CYS HB3 H 3.23 . . 85 . 17 CYS HA H 4.63 . . 86 . 17 CYS HB2 H 2.88 . . 87 . 18 LYS H H 8.94 . . 88 . 18 LYS HG2 H 1.67 . . 89 . 18 LYS HD2 H 1.77 . . 90 . 18 LYS HE2 H 3.11 . . 91 . 18 LYS HZ H 7.57 . . 92 . 18 LYS HA H 4.35 . . 93 . 18 LYS HB2 H 1.96 . . 94 . 19 SER H H 8.87 . . 95 . 19 SER HB3 H 4.07 . . 96 . 19 SER HA H 4.33 . . 97 . 19 SER HB2 H 3.97 . . 98 . 20 SER H H 6.98 . . 99 . 20 SER HB3 H 4.29 . . 100 . 20 SER HA H 4.81 . . 101 . 20 SER HB2 H 3.77 . . 102 . 21 ASN H H 8.2 . . 103 . 21 ASN HB3 H 3.30 . . 104 . 21 ASN HD21 H 6.94 . . 105 . 21 ASN HD22 H 7.52 . . 106 . 21 ASN HA H 4.45 . . 107 . 21 ASN HB2 H 3.04 . . 108 . 22 LEU H H 7.13 . . 109 . 22 LEU HB3 H 1.87 . . 110 . 22 LEU HD1 H 0.28 . . 111 . 22 LEU HD2 H 0.98 . . 112 . 22 LEU HG H 1.49 . . 113 . 22 LEU HA H 5.1 . . 114 . 22 LEU HB2 H 0.86 . . 115 . 23 VAL H H 9.17 . . 116 . 23 VAL HG1 H 0.82 . . 117 . 23 VAL HG2 H 0.91 . . 118 . 23 VAL HA H 4.35 . . 119 . 23 VAL HB H 1.92 . . 120 . 24 CYS H H 9.66 . . 121 . 24 CYS HB3 H 3.14 . . 122 . 24 CYS HA H 4.54 . . 123 . 24 CYS HB2 H 2.58 . . 124 . 25 SER H H 7.99 . . 125 . 25 SER HB3 H 4.00 . . 126 . 25 SER HA H 4.39 . . 127 . 25 SER HB2 H 3.74 . . 128 . 26 ARG H H 8.91 . . 129 . 26 ARG HG2 H 1.59 . . 130 . 26 ARG HG3 H 1.73 . . 131 . 26 ARG HD2 H 3.21 . . 132 . 26 ARG HH21 H 7.29 . . 133 . 26 ARG HA H 3.82 . . 134 . 26 ARG HB2 H 1.82 . . 135 . 27 ALA H H 7.86 . . 136 . 27 ALA HA H 4.05 . . 137 . 27 ALA HB H 0.94 . . 138 . 28 HIS H H 7.39 . . 139 . 28 HIS HB3 H 1.61 . . 140 . 28 HIS HD2 H 8.55 . . 141 . 28 HIS HE1 H 7.07 . . 142 . 28 HIS HA H 4.4 . . 143 . 28 HIS HB2 H 1.58 . . 144 . 29 ARG H H 8.29 . . 145 . 29 ARG HB3 H 2.34 . . 146 . 29 ARG HG2 H 1.27 . . 147 . 29 ARG HG3 H 1.43 . . 148 . 29 ARG HD2 H 3.23 . . 149 . 29 ARG HE H 7.35 . . 150 . 29 ARG HA H 3.82 . . 151 . 29 ARG HB2 H 2.00 . . 152 . 30 TRP H H 6.91 . . 153 . 30 TRP HB3 H 3.08 . . 154 . 30 TRP HD1 H 6.88 . . 155 . 30 TRP HE1 H 10.17 . . 156 . 30 TRP HE3 H 7.29 . . 157 . 30 TRP HZ2 H 7.03 . . 158 . 30 TRP HH2 H 7.08 . . 159 . 30 TRP HA H 5.56 . . 160 . 30 TRP HB2 H 2.52 . . 161 . 31 CYS H H 8.61 . . 162 . 31 CYS HB3 H 3.17 . . 163 . 31 CYS HA H 4.89 . . 164 . 31 CYS HB2 H 2.56 . . 165 . 32 LYS H H 9.36 . . 166 . 32 LYS HB3 H 2.06 . . 167 . 32 LYS HG2 H 1.33 . . 168 . 32 LYS HG3 H 1.50 . . 169 . 32 LYS HD2 H 1.52 . . 170 . 32 LYS HD3 H 1.68 . . 171 . 32 LYS HE2 H 2.87 . . 172 . 32 LYS HE3 H 2.96 . . 173 . 32 LYS HA H 4.79 . . 174 . 32 LYS HB2 H 1.78 . . 175 . 33 TYR H H 8.19 . . 176 . 33 TYR HB3 H 3.19 . . 177 . 33 TYR HD1 H 7.25 . . 178 . 33 TYR HD2 H 7.25 . . 179 . 33 TYR HE1 H 6.65 . . 180 . 33 TYR HE2 H 6.65 . . 181 . 33 TYR HA H 5.01 . . 182 . 33 TYR HB2 H 2.89 . . 183 . 34 GLU H H 8.8 . . 184 . 34 GLU HB3 H 2.06 . . 185 . 34 GLU HG2 H 2.29 . . 186 . 34 GLU HA H 4.4 . . 187 . 34 GLU HB2 H 1.88 . . 188 . 35 ILE H H 8.3 . . 189 . 35 ILE HG2 H 0.96 . . 190 . 35 ILE HG12 H 1.24 . . 191 . 35 ILE HG13 H 1.53 . . 192 . 35 ILE HD1 H 0.91 . . 193 . 35 ILE HA H 4.2 . . 194 . 35 ILE HB H 1.87 . . 195 . 36 NH2 HN1 H 7.74 . . 196 . 36 NH2 HN2 H 7.15 . . stop_ save_