data_16456 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The layered fold of the TSR domain of P. falciparum TRAP contains a heparin binding site ; _BMRB_accession_number 16456 _BMRB_flat_file_name bmr16456.str _Entry_type new _Submission_date 2009-08-19 _Accession_date 2009-08-19 _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 Tossavainen Helena . . 2 Pihalajamaa Tero . . 3 Huttenen Toni K. . 4 Raulo Erkki . . 5 Rauvala Heikki . . 6 Permi Perttu . . 7 Kilperlainen Ilkka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The layered fold of the TSR domain of P. falciparum TRAP contains a heparin binding site' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16815922 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen Helena . . 2 Pihalajamaa Tero . . 3 Huttenen Toni K. . 4 Raulo Erkki . . 5 Rauvala Heikki . . 6 Permi Perttu . . 7 Kilperlainen Ilkka . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science' _Journal_volume 15 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1760 _Page_last 1768 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TRAP-TSR/heparin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TRAP-TSR $TRAP-TSR heparin $heparin 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_TRAP-TSR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TRAP-TSR _Molecular_mass . _Mol_thiol_state 'not reported' _Details 'Thrombospondin-related anonymour protein' ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; GSASCGVWDEWSPCSVTCGK GTRSRKREILHEGCTSEIQE QCEEERCPP ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 SER 5 CYS 6 GLY 7 VAL 8 TRP 9 ASP 10 GLU 11 TRP 12 SER 13 PRO 14 CYS 15 SER 16 VAL 17 THR 18 CYS 19 GLY 20 LYS 21 GLY 22 THR 23 ARG 24 SER 25 ARG 26 LYS 27 ARG 28 GLU 29 ILE 30 LEU 31 HIS 32 GLU 33 GLY 34 CYS 35 THR 36 SER 37 GLU 38 ILE 39 GLN 40 GLU 41 GLN 42 CYS 43 GLU 44 GLU 45 GLU 46 ARG 47 CYS 48 PRO 49 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2BBX "Nmr Solution Structure Of The Tsr Domain Of Malaria Trap Protein" 100.00 49 100.00 100.00 3.68e-25 DBJ BAA31173 "thrombospondin-related protein, partial [Plasmodium falciparum]" 97.96 559 97.92 100.00 9.63e-26 DBJ BAA31174 "thrombospondin-related protein, partial [Plasmodium falciparum]" 97.96 559 97.92 100.00 7.63e-26 DBJ BAA31178 "thrombospondin-related protein, partial [Plasmodium falciparum]" 97.96 559 97.92 100.00 9.44e-26 DBJ BAA31191 "thrombospondin-related protein, partial [Plasmodium falciparum]" 97.96 559 97.92 100.00 9.44e-26 DBJ BAA31192 "thrombospondin-related protein, partial [Plasmodium falciparum]" 97.96 559 97.92 100.00 9.54e-26 EMBL CAA31440 "unnamed protein product [Plasmodium falciparum]" 97.96 559 97.92 100.00 1.63e-25 EMBL CAE46497 "trap, partial [Plasmodium falciparum]" 97.96 331 97.92 100.00 1.84e-27 GB AAA29774 "thrombospondin related anonymous protein, partial [Plasmodium falciparum]" 97.96 559 97.92 100.00 1.44e-25 GB AAC18657 "thrombospondin related adhesive protein [Plasmodium falciparum]" 97.96 562 97.92 100.00 1.98e-25 GB AAW78130 "thrombospondin-related adhesive protein, partial [Plasmodium falciparum]" 97.96 539 97.92 100.00 3.17e-26 GB AAW78131 "thrombospondin-related adhesive protein, partial [Plasmodium falciparum]" 97.96 557 97.92 100.00 8.07e-26 GB AAW78136 "thrombospondin-related adhesive protein, partial [Plasmodium falciparum]" 97.96 542 97.92 100.00 6.19e-26 PRF 1411304A "thrombospondin related protein TRAP [Plasmodium falciparum]" 97.96 559 97.92 100.00 1.72e-25 PRF 1708291A "thrombospondin related protein [Plasmodium falciparum]" 97.96 559 97.92 100.00 1.47e-25 SP P16893 "RecName: Full=Thrombospondin-related anonymous protein; Flags: Precursor" 97.96 559 97.92 100.00 1.63e-25 stop_ save_ save_heparin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common heparin _Molecular_mass 24745.02 _Mol_thiol_state 'not reported' _Details . _Residue_count 225 _Mol_residue_sequence ; IVGGRKARPRQFPFLASIQN QGRHFCGGALIHARFVMTAA SCFQSQNPGVSTVVLGAYDL RRRERQSRQTFSISSMSENG YDPQQNLNDLMLLQLDREAN LTSSVTILPLPLQNATVEAG TRCQVAGWGSQRSGGRLSRF PRFVNVTVTPEDQCRPNNVC TGVLTRRGGICNGDGGTPLV CEGLAHGVASFSLGPCGRGP DFFTRVALFRDWIDGVLNNP GPGPA ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 VAL 3 GLY 4 GLY 5 ARG 6 LYS 7 ALA 8 ARG 9 PRO 10 ARG 11 GLN 12 PHE 13 PRO 14 PHE 15 LEU 16 ALA 17 SER 18 ILE 19 GLN 20 ASN 21 GLN 22 GLY 23 ARG 24 HIS 25 PHE 26 CYS 27 GLY 28 GLY 29 ALA 30 LEU 31 ILE 32 HIS 33 ALA 34 ARG 35 PHE 36 VAL 37 MET 38 THR 39 ALA 40 ALA 41 SER 42 CYS 43 PHE 44 GLN 45 SER 46 GLN 47 ASN 48 PRO 49 GLY 50 VAL 51 SER 52 THR 53 VAL 54 VAL 55 LEU 56 GLY 57 ALA 58 TYR 59 ASP 60 LEU 61 ARG 62 ARG 63 ARG 64 GLU 65 ARG 66 GLN 67 SER 68 ARG 69 GLN 70 THR 71 PHE 72 SER 73 ILE 74 SER 75 SER 76 MET 77 SER 78 GLU 79 ASN 80 GLY 81 TYR 82 ASP 83 PRO 84 GLN 85 GLN 86 ASN 87 LEU 88 ASN 89 ASP 90 LEU 91 MET 92 LEU 93 LEU 94 GLN 95 LEU 96 ASP 97 ARG 98 GLU 99 ALA 100 ASN 101 LEU 102 THR 103 SER 104 SER 105 VAL 106 THR 107 ILE 108 LEU 109 PRO 110 LEU 111 PRO 112 LEU 113 GLN 114 ASN 115 ALA 116 THR 117 VAL 118 GLU 119 ALA 120 GLY 121 THR 122 ARG 123 CYS 124 GLN 125 VAL 126 ALA 127 GLY 128 TRP 129 GLY 130 SER 131 GLN 132 ARG 133 SER 134 GLY 135 GLY 136 ARG 137 LEU 138 SER 139 ARG 140 PHE 141 PRO 142 ARG 143 PHE 144 VAL 145 ASN 146 VAL 147 THR 148 VAL 149 THR 150 PRO 151 GLU 152 ASP 153 GLN 154 CYS 155 ARG 156 PRO 157 ASN 158 ASN 159 VAL 160 CYS 161 THR 162 GLY 163 VAL 164 LEU 165 THR 166 ARG 167 ARG 168 GLY 169 GLY 170 ILE 171 CYS 172 ASN 173 GLY 174 ASP 175 GLY 176 GLY 177 THR 178 PRO 179 LEU 180 VAL 181 CYS 182 GLU 183 GLY 184 LEU 185 ALA 186 HIS 187 GLY 188 VAL 189 ALA 190 SER 191 PHE 192 SER 193 LEU 194 GLY 195 PRO 196 CYS 197 GLY 198 ARG 199 GLY 200 PRO 201 ASP 202 PHE 203 PHE 204 THR 205 ARG 206 VAL 207 ALA 208 LEU 209 PHE 210 ARG 211 ASP 212 TRP 213 ILE 214 ASP 215 GLY 216 VAL 217 LEU 218 ASN 219 ASN 220 PRO 221 GLY 222 PRO 223 GLY 224 PRO 225 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 1A7S "Atomic Resolution Structure Of Hbp" 100.00 225 100.00 100.00 6.14e-161 PDB 1AE5 "Human Heparin Binding Protein" 100.00 225 100.00 100.00 6.14e-161 PDB 1FY1 "[r23s,F25e]hbp, A Mutant Of Human Heparin Binding Protein (Cap37)" 100.00 225 99.11 99.11 9.63e-159 PDB 1FY3 "[g175q]hbp, A Mutant Of Human Heparin Binding Protein (cap37)" 100.00 225 99.56 99.56 5.92e-160 EMBL CAA41601 "azurocidin [Homo sapiens]" 100.00 249 100.00 100.00 3.39e-161 GB AAB59353 "azurocidin [Homo sapiens]" 100.00 251 100.00 100.00 2.06e-161 GB AAH44940 "AZU1 protein, partial [Homo sapiens]" 76.44 226 100.00 100.00 3.60e-117 GB AAH69495 "Azurocidin 1 [Homo sapiens]" 100.00 251 100.00 100.00 2.06e-161 GB AAH93931 "Azurocidin 1 [Homo sapiens]" 100.00 251 100.00 100.00 2.06e-161 GB AAH93933 "Azurocidin 1 [Homo sapiens]" 100.00 251 100.00 100.00 2.06e-161 PRF 1617124A "cationic antimicrobial protein CAP37" 98.67 222 100.00 100.00 1.40e-158 REF NP_001691 "azurocidin preproprotein [Homo sapiens]" 100.00 251 100.00 100.00 2.06e-161 REF XP_003813807 "PREDICTED: azurocidin [Pan paniscus]" 99.56 253 98.66 99.55 4.10e-158 REF XP_004059659 "PREDICTED: azurocidin [Gorilla gorilla gorilla]" 100.00 251 98.67 99.11 3.66e-158 REF XP_009432518 "PREDICTED: azurocidin isoform X2 [Pan troglodytes]" 99.56 242 98.66 99.55 1.65e-157 REF XP_524023 "PREDICTED: azurocidin isoform X1 [Pan troglodytes]" 99.56 253 98.66 99.55 4.10e-158 SP P20160 "RecName: Full=Azurocidin; AltName: Full=Cationic antimicrobial protein CAP37; AltName: Full=Heparin-binding protein; Short=HBP;" 100.00 251 100.00 100.00 2.06e-161 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant $TRAP-TSR 'E. coli' 562 Eubacteria . Escherichia coli BL21 DE3 $heparin Human 9606 Eukaryota Metazoa Homo sapiens . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $TRAP-TSR 'recombinant technology' . . . BL21 DE3 na $heparin '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 $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' $heparin 0.1 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' $heparin 0.2 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' $heparin 0.3 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' $heparin 0.4 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' $heparin 0.6 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' $heparin 1.25 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TRAP-TSR 0.5 mM '[U-13C; U-15N]' 'bis-Tris buffer' 20 mM 'natural abundance' $heparin 1.9 mM 'natural abundance' D2O 6 % 'natural abundance' H2O 94 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task processing 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_ save_AMBER _Saveframe_category software _Name AMBER _Version 8 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'energy minimization' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task visualization stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Inova' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_7 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_8 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 283 . K pH 6.6 . pH pressure 1 . atm stop_ save_