data_6636 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of PcFK1 ; _BMRB_accession_number 6636 _BMRB_flat_file_name bmr6636.str _Entry_type original _Submission_date 2005-05-16 _Accession_date 2005-05-16 _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 Pimentel Cyril . . 2 Choi Soo-Jin . . 3 Chagot Benjamin . . 4 Guette Catherine . . 5 Camadro Jean-Michel . . 6 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" 191 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-20 original author . stop_ _Original_release_date 2006-04-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of PcFK1, a spider peptide active against Plasmodium falciparum. ; _Citation_status published _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 Pimentel Cyril . . 2 Choi Soo-Jin . . 3 Chagot Benjamin . . 4 Guette Catherine . . 5 Camadro Jean-Michel . . 6 Darbon Herve . . stop_ _Journal_abbreviation 'Protein Sci.' _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 2006 _Details . loop_ _Keyword PcFK1 'Plamodium falciparum' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PcFK1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PcFK1 monomer' $PcFK1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PcFK1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PcFK1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; ACGILHDNCVYVPAQNPCCR GLQCRYGKCLVQVX ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 GLY 4 ILE 5 LEU 6 HIS 7 ASP 8 ASN 9 CYS 10 VAL 11 TYR 12 VAL 13 PRO 14 ALA 15 GLN 16 ASN 17 PRO 18 CYS 19 CYS 20 ARG 21 GLY 22 LEU 23 GLN 24 CYS 25 ARG 26 TYR 27 GLY 28 LYS 29 CYS 30 LEU 31 VAL 32 GLN 33 VAL 34 HSL 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 1X5V "Nmr Structure Of Pcfk1" 97.06 34 100.00 100.00 3.51e-14 SP P0C201 "RecName: Full=U1-theraphotoxin-Pc1a; Short=U1-TRTX-Pc1a; AltName: Full=Psalmopeotoxin I; AltName: Full=Psalmopeotoxin-1; AltNam" 97.06 86 100.00 100.00 3.06e-15 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_HSL _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'HOMOSERINE LACTONE' _BMRB_code . _PDB_code HSL _Standard_residue_derivative . _Molecular_mass 101.104 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 8 12:30:53 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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OD OD 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 . ? 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 OD ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG OD ? ? SING CG HG2 ? ? SING CG HG3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $PcFK1 'Trinidad chevron tarantula' 179874 Eukaryota Metazoa Psalmopoeus cambridgei venom 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 $PcFK1 'recombinant technology' . Escherichia coli BL21 . 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 PcFK1 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_COSY _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0 pH pressure 1 0 atm temperature 290 0 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0 pH pressure 1 0 atm temperature 300 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm 4.7 internal direct . . . 1.0 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'PcFK1 monomer' _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 ALA H H 7.961 0.000 1 2 1 1 ALA HA H 4.004 0.002 1 3 1 1 ALA HB H 1.418 0.000 2 4 2 2 CYS H H 8.347 0.001 1 5 2 2 CYS HA H 4.500 0.000 1 6 2 2 CYS HB2 H 2.941 0.002 1 7 2 2 CYS HB3 H 2.658 0.001 1 8 3 3 GLY H H 8.891 0.000 1 9 3 3 GLY HA2 H 4.180 0.002 1 10 3 3 GLY HA3 H 3.770 0.002 1 11 4 4 ILE H H 7.393 0.000 1 12 4 4 ILE HA H 4.067 0.001 1 13 4 4 ILE HB H 1.856 0.002 1 14 4 4 ILE HG12 H 0.826 0.002 2 15 4 4 ILE HG13 H 0.826 0.002 2 16 4 4 ILE HG2 H 0.992 0.001 2 17 4 4 ILE HD1 H 0.751 0.000 2 18 5 5 LEU H H 7.840 0.001 1 19 5 5 LEU HA H 3.578 0.000 1 20 5 5 LEU HB2 H 1.335 0.000 1 21 5 5 LEU HB3 H 1.143 0.001 1 22 5 5 LEU HG H 0.242 0.001 1 23 5 5 LEU HD1 H 0.740 0.003 2 24 5 5 LEU HD2 H 0.601 0.003 2 25 6 6 HIS H H 9.442 0.000 1 26 6 6 HIS HA H 3.849 0.000 1 27 6 6 HIS HB2 H 3.767 0.001 1 28 6 6 HIS HB3 H 3.386 0.000 1 29 6 6 HIS HD2 H 7.031 0.002 1 30 6 6 HIS HE1 H 8.580 0.001 1 31 7 7 ASP H H 8.600 0.000 1 32 7 7 ASP HA H 4.557 0.001 1 33 7 7 ASP HB2 H 2.833 0.002 2 34 7 7 ASP HB3 H 2.833 0.002 2 35 8 8 ASN H H 8.443 0.000 1 36 8 8 ASN HA H 5.051 0.003 1 37 8 8 ASN HB2 H 2.651 0.000 1 38 8 8 ASN HB3 H 2.525 0.000 1 39 8 8 ASN HD21 H 7.561 0.001 1 40 8 8 ASN HD22 H 6.964 0.002 1 41 9 9 CYS H H 8.247 0.000 1 42 9 9 CYS HA H 4.687 0.000 1 43 9 9 CYS HB2 H 3.076 0.002 1 44 9 9 CYS HB3 H 2.586 0.005 1 45 10 10 VAL H H 8.068 0.001 1 46 10 10 VAL HB H 1.816 0.000 1 47 10 10 VAL HG1 H 0.844 0.000 2 48 10 10 VAL HG2 H 0.732 0.000 2 49 11 11 TYR H H 8.604 0.000 1 50 11 11 TYR HA H 3.974 0.001 1 51 11 11 TYR HB2 H 2.655 0.000 2 52 11 11 TYR HB3 H 2.655 0.000 2 53 11 11 TYR HD1 H 6.933 0.002 3 54 11 11 TYR HD2 H 6.933 0.002 3 55 11 11 TYR HE1 H 6.652 0.001 3 56 11 11 TYR HE2 H 6.652 0.001 3 57 12 12 VAL H H 7.104 0.000 1 58 12 12 VAL HA H 4.023 0.000 1 59 12 12 VAL HB H 1.752 0.001 1 60 12 12 VAL HG1 H 0.680 0.000 2 61 12 12 VAL HG2 H 0.680 0.000 2 62 13 13 PRO HA H 3.885 0.005 1 63 13 13 PRO HB2 H 2.196 0.001 1 64 13 13 PRO HB3 H 1.759 0.001 1 65 13 13 PRO HG2 H 1.961 0.001 1 66 13 13 PRO HG3 H 1.889 0.002 1 67 13 13 PRO HD2 H 3.488 0.004 1 68 13 13 PRO HD3 H 3.355 0.005 1 69 14 14 ALA H H 8.076 0.001 1 70 14 14 ALA HA H 3.951 0.001 1 71 14 14 ALA HB H 1.300 0.000 2 72 15 15 GLN H H 7.319 0.001 1 73 15 15 GLN HA H 4.383 0.001 1 74 15 15 GLN HB2 H 1.775 0.002 1 75 15 15 GLN HB3 H 1.558 0.000 1 76 15 15 GLN HG2 H 2.031 0.002 2 77 15 15 GLN HG3 H 2.031 0.002 2 78 16 16 ASN H H 8.595 0.001 1 79 16 16 ASN HA H 4.988 0.002 1 80 16 16 ASN HB2 H 2.961 0.002 1 81 16 16 ASN HB3 H 2.735 0.001 1 82 16 16 ASN HD21 H 7.449 0.000 1 83 16 16 ASN HD22 H 7.127 0.001 1 84 17 17 PRO HA H 4.519 0.000 1 85 17 17 PRO HB2 H 2.222 0.001 2 86 17 17 PRO HB3 H 2.222 0.001 2 87 17 17 PRO HG2 H 2.023 0.001 1 88 17 17 PRO HG3 H 1.951 0.000 1 89 17 17 PRO HD2 H 4.092 0.001 1 90 17 17 PRO HD3 H 3.819 0.001 1 91 18 18 CYS H H 7.923 0.001 1 92 18 18 CYS HA H 2.899 0.002 1 93 18 18 CYS HB2 H 2.584 0.002 2 94 18 18 CYS HB3 H 2.584 0.002 2 95 19 19 CYS H H 9.507 0.000 1 96 19 19 CYS HA H 4.295 0.001 1 97 19 19 CYS HB2 H 3.219 0.001 1 98 19 19 CYS HB3 H 2.376 0.001 1 99 20 20 ARG H H 7.967 0.001 1 100 20 20 ARG HA H 3.875 0.001 1 101 20 20 ARG HB2 H 1.684 0.001 1 102 20 20 ARG HB3 H 1.558 0.001 1 103 20 20 ARG HG2 H 1.453 0.000 2 104 20 20 ARG HG3 H 1.453 0.000 2 105 20 20 ARG HD2 H 3.064 0.002 2 106 20 20 ARG HD3 H 3.064 0.002 2 107 20 20 ARG HE H 7.085 0.000 1 108 21 21 GLY H H 8.694 0.000 1 109 21 21 GLY HA2 H 4.160 0.001 1 110 21 21 GLY HA3 H 3.497 0.000 1 111 22 22 LEU H H 8.147 0.001 1 112 22 22 LEU HA H 5.029 0.003 1 113 22 22 LEU HB2 H 2.036 0.002 1 114 22 22 LEU HB3 H 0.905 0.001 1 115 22 22 LEU HG H 1.157 0.001 1 116 22 22 LEU HD1 H 0.602 0.001 2 117 22 22 LEU HD2 H 0.467 0.003 2 118 23 23 GLN H H 9.398 0.001 1 119 23 23 GLN HA H 4.462 0.000 1 120 23 23 GLN HB2 H 1.772 0.001 1 121 23 23 GLN HB3 H 1.705 0.000 1 122 23 23 GLN HG2 H 2.055 0.002 2 123 23 23 GLN HG3 H 2.055 0.002 2 124 24 24 CYS H H 9.124 0.002 1 125 24 24 CYS HA H 4.729 0.000 1 126 24 24 CYS HB2 H 2.893 0.168 1 127 24 24 CYS HB3 H 2.602 0.000 1 128 25 25 ARG H H 9.270 0.000 1 129 25 25 ARG HA H 4.222 0.000 1 130 25 25 ARG HB2 H 1.421 0.003 2 131 25 25 ARG HB3 H 1.421 0.003 2 132 25 25 ARG HG2 H 1.210 0.004 1 133 25 25 ARG HG3 H 1.037 0.002 1 134 25 25 ARG HD2 H 2.931 0.002 2 135 25 25 ARG HD3 H 2.931 0.002 2 136 25 25 ARG HE H 7.048 0.001 1 137 26 26 TYR H H 8.637 0.000 1 138 26 26 TYR HA H 4.019 0.003 1 139 26 26 TYR HB2 H 3.100 0.000 1 140 26 26 TYR HB3 H 2.970 0.000 1 141 26 26 TYR HD1 H 6.899 0.002 2 142 26 26 TYR HD2 H 6.899 0.002 2 143 26 26 TYR HE1 H 6.679 0.000 2 144 26 26 TYR HE2 H 6.679 0.000 2 145 27 27 GLY H H 8.201 0.001 1 146 27 27 GLY HA2 H 4.018 0.002 1 147 27 27 GLY HA3 H 3.806 0.001 1 148 28 28 LYS H H 7.666 0.002 1 149 28 28 LYS HA H 5.226 0.003 1 150 28 28 LYS HB2 H 1.688 0.001 2 151 28 28 LYS HB3 H 1.688 0.001 2 152 28 28 LYS HG2 H 1.268 0.000 2 153 28 28 LYS HG3 H 1.268 0.000 2 154 28 28 LYS HD2 H 1.683 0.002 1 155 28 28 LYS HD3 H 1.352 0.001 1 156 28 28 LYS HE2 H 2.880 0.001 2 157 28 28 LYS HE3 H 2.880 0.001 2 158 28 28 LYS HZ H 7.365 0.000 2 159 29 29 CYS H H 8.533 0.000 1 160 29 29 CYS HA H 4.878 0.001 1 161 29 29 CYS HB2 H 2.942 0.002 1 162 29 29 CYS HB3 H 2.336 0.001 1 163 30 30 LEU H H 8.935 0.003 1 164 30 30 LEU HA H 4.693 0.000 1 165 30 30 LEU HB2 H 1.626 0.000 2 166 30 30 LEU HB3 H 1.626 0.000 2 167 30 30 LEU HG H 0.873 0.002 1 168 30 30 LEU HD1 H 1.556 0.000 2 169 30 30 LEU HD2 H 1.426 0.000 2 170 31 31 VAL H H 8.067 0.000 1 171 31 31 VAL HA H 3.701 0.000 1 172 31 31 VAL HB H 1.816 0.001 1 173 31 31 VAL HG1 H 0.845 0.003 2 174 31 31 VAL HG2 H 0.845 0.003 2 175 32 32 GLN H H 8.042 0.000 1 176 32 32 GLN HA H 4.012 0.000 1 177 32 32 GLN HB2 H 1.630 0.001 1 178 32 32 GLN HB3 H 1.575 0.001 1 179 32 32 GLN HG2 H 2.041 0.000 1 180 32 32 GLN HG3 H 1.948 0.000 1 181 33 33 VAL H H 8.107 0.000 1 182 33 33 VAL HA H 3.947 0.001 1 183 33 33 VAL HB H 1.880 0.001 1 184 33 33 VAL HG1 H 0.791 0.001 2 185 33 33 VAL HG2 H 0.791 0.001 2 186 34 34 HSL H H 8.722 0.000 1 187 34 34 HSL HA H 4.440 0.001 1 188 34 34 HSL HB1 H 4.227 0.001 2 189 34 34 HSL HB2 H 4.227 0.001 2 190 34 34 HSL HG2 H 2.460 0.001 1 191 34 34 HSL HG3 H 2.207 0.000 1 stop_ save_