data_16421 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Backbone Dynamics of the Trypanosoma cruzi Cysteine Protease Inhibitor Chagasin ; _BMRB_accession_number 16421 _BMRB_flat_file_name bmr16421.str _Entry_type original _Submission_date 2009-07-23 _Accession_date 2009-07-23 _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 Salmon Didier . . 2 'do Aido-Machado' Rodolpho . . 3 Diehl Anne . . 4 Leidert Martina . . 5 Schmetzer Oliver . . 6 'de A. Lima' Ana P.C. . 7 Scharfstein Julio . . 8 Oschkinat Hartmut . . 9 Pires Jose R. . 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_ _Original_release_date 2010-03-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure and Backbone Dynamics of the Trypanosoma cruzi Cysteine Protease Inhibitor Chagasin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16490204 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salmon Didier . . 2 'do Aido-Machado' Rodolpho . . 3 Diehl Anne . . 4 Scharfstein Julio . . 5 'de A. Lima' Ana P.C. . 6 Scharfstein Julio . . 7 Oschkinat Hartmut . . 8 Pires Jose R. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 1 _Journal_issue 357 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1511 _Page_last 1521 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Chagasin/cruzipain complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Chagasin $Chagasin cruzipain $cruzipain 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_Chagasin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chagasin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GSSHKVTKAHNGATLTVAVG ELVEIQLPSNPTTGFAWYFE GGTKESPNESMFTVENKYFP PDSKLLGAGGTEHFHVTVKA AGTHAVNLTYMRPWTGPSHD SERFTVYLKAN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 HIS 5 LYS 6 VAL 7 THR 8 LYS 9 ALA 10 HIS 11 ASN 12 GLY 13 ALA 14 THR 15 LEU 16 THR 17 VAL 18 ALA 19 VAL 20 GLY 21 GLU 22 LEU 23 VAL 24 GLU 25 ILE 26 GLN 27 LEU 28 PRO 29 SER 30 ASN 31 PRO 32 THR 33 THR 34 GLY 35 PHE 36 ALA 37 TRP 38 TYR 39 PHE 40 GLU 41 GLY 42 GLY 43 THR 44 LYS 45 GLU 46 SER 47 PRO 48 ASN 49 GLU 50 SER 51 MET 52 PHE 53 THR 54 VAL 55 GLU 56 ASN 57 LYS 58 TYR 59 PHE 60 PRO 61 PRO 62 ASP 63 SER 64 LYS 65 LEU 66 LEU 67 GLY 68 ALA 69 GLY 70 GLY 71 THR 72 GLU 73 HIS 74 PHE 75 HIS 76 VAL 77 THR 78 VAL 79 LYS 80 ALA 81 ALA 82 GLY 83 THR 84 HIS 85 ALA 86 VAL 87 ASN 88 LEU 89 THR 90 TYR 91 MET 92 ARG 93 PRO 94 TRP 95 THR 96 GLY 97 PRO 98 SER 99 HIS 100 ASP 101 SER 102 GLU 103 ARG 104 PHE 105 THR 106 VAL 107 TYR 108 LEU 109 LYS 110 ALA 111 ASN 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 2FO8 "Solution Structure Of The Trypanosoma Cruzi Cysteine Protease Inhibitor Chagasin" 100.00 111 100.00 100.00 2.06e-74 PDB 2H7W "Crystal Structure Of Chagasin, The Endogenous Cysteine- Protease Inhibitor From Trypanosoma Cruzi" 98.20 131 99.08 99.08 3.59e-72 PDB 2NNR "Crystal Structure Of Chagasin, Cysteine Protease Inhibitor From Trypanosoma Cruzi" 98.20 110 100.00 100.00 4.28e-73 PDB 2NQD "Crystal Structure Of Cysteine Protease Inhibitor, Chagasin, In Complex With Human Cathepsin L" 98.20 109 100.00 100.00 4.06e-73 PDB 2OUL "The Structure Of Chagasin In Complex With A Cysteine Protease Clarifies The Binding Mode And Evolution Of A New Inhibitor Famil" 98.20 110 100.00 100.00 4.28e-73 PDB 3CBJ "Chagasin-cathepsin B Complex" 98.20 110 100.00 100.00 4.28e-73 PDB 3CBK "Chagasin-cathepsin B" 98.20 110 100.00 100.00 4.28e-73 PDB 3E1Z "Crystal Structure Of The Parasite Protesase Inhibitor Chagasin In Complex With Papain" 98.20 110 100.00 100.00 4.28e-73 EMBL CAC39242 "chagasin [Trypanosoma cruzi]" 98.20 110 100.00 100.00 4.28e-73 SP Q966X9 "RecName: Full=Chagasin" 98.20 110 100.00 100.00 4.28e-73 stop_ save_ save_cruzipain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cruzipain _Molecular_mass 23102.82 _Mol_thiol_state 'not reported' _Details . _Residue_count 215 _Mol_residue_sequence ; APAAVDWRARGAVTAVKDQG QCGSCWAFSAIGNVECQWFL AGHPLTNLSEQMLVSCDKTD SGCSGGLMNNAFEWIVQENN GAVYTEDSYPYASGEGISPP CTTSGHTVGATITGHVELPQ DEAQIAAWLAVNGPVAVAVD ASSWMTYTGGVMTSCVSEQL DHGVLLVGYNDSAAVPYWII KNSWTTQWGEEGYIRIAKGS NQCLVKEEASSAVVG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 ALA 4 ALA 5 VAL 6 ASP 7 TRP 8 ARG 9 ALA 10 ARG 11 GLY 12 ALA 13 VAL 14 THR 15 ALA 16 VAL 17 LYS 18 ASP 19 GLN 20 GLY 21 GLN 22 CYS 23 GLY 24 SER 25 CYS 26 TRP 27 ALA 28 PHE 29 SER 30 ALA 31 ILE 32 GLY 33 ASN 34 VAL 35 GLU 36 CYS 37 GLN 38 TRP 39 PHE 40 LEU 41 ALA 42 GLY 43 HIS 44 PRO 45 LEU 46 THR 47 ASN 48 LEU 49 SER 50 GLU 51 GLN 52 MET 53 LEU 54 VAL 55 SER 56 CYS 57 ASP 58 LYS 59 THR 60 ASP 61 SER 62 GLY 63 CYS 64 SER 65 GLY 66 GLY 67 LEU 68 MET 69 ASN 70 ASN 71 ALA 72 PHE 73 GLU 74 TRP 75 ILE 76 VAL 77 GLN 78 GLU 79 ASN 80 ASN 81 GLY 82 ALA 83 VAL 84 TYR 85 THR 86 GLU 87 ASP 88 SER 89 TYR 90 PRO 91 TYR 92 ALA 93 SER 94 GLY 95 GLU 96 GLY 97 ILE 98 SER 99 PRO 100 PRO 101 CYS 102 THR 103 THR 104 SER 105 GLY 106 HIS 107 THR 108 VAL 109 GLY 110 ALA 111 THR 112 ILE 113 THR 114 GLY 115 HIS 116 VAL 117 GLU 118 LEU 119 PRO 120 GLN 121 ASP 122 GLU 123 ALA 124 GLN 125 ILE 126 ALA 127 ALA 128 TRP 129 LEU 130 ALA 131 VAL 132 ASN 133 GLY 134 PRO 135 VAL 136 ALA 137 VAL 138 ALA 139 VAL 140 ASP 141 ALA 142 SER 143 SER 144 TRP 145 MET 146 THR 147 TYR 148 THR 149 GLY 150 GLY 151 VAL 152 MET 153 THR 154 SER 155 CYS 156 VAL 157 SER 158 GLU 159 GLN 160 LEU 161 ASP 162 HIS 163 GLY 164 VAL 165 LEU 166 LEU 167 VAL 168 GLY 169 TYR 170 ASN 171 ASP 172 SER 173 ALA 174 ALA 175 VAL 176 PRO 177 TYR 178 TRP 179 ILE 180 ILE 181 LYS 182 ASN 183 SER 184 TRP 185 THR 186 THR 187 GLN 188 TRP 189 GLY 190 GLU 191 GLU 192 GLY 193 TYR 194 ILE 195 ARG 196 ILE 197 ALA 198 LYS 199 GLY 200 SER 201 ASN 202 GLN 203 CYS 204 LEU 205 VAL 206 LYS 207 GLU 208 GLU 209 ALA 210 SER 211 SER 212 ALA 213 VAL 214 VAL 215 GLY 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 BMRB 18236 cruzain 100.00 215 100.00 100.00 2.06e-154 PDB 1AIM "Cruzain Inhibited By Benzoyl-Tyrosine-Alanine-Fluoromethylketone" 100.00 215 99.53 99.53 1.78e-153 PDB 1EWL "Crystal Structure Of Cruzain Bound To Wrr-99" 100.00 215 100.00 100.00 2.06e-154 PDB 1EWM "The Cysteine Protease Cruzain Bound To Wrr-112" 100.00 215 100.00 100.00 2.06e-154 PDB 1EWO "The Cysteine Protease Cruzain Bound To Wrr-204" 100.00 215 100.00 100.00 2.06e-154 PDB 1EWP "Cruzain Bound To Mor-Leu-Hpq" 100.00 215 100.00 100.00 2.06e-154 PDB 1F29 "Crystal Structure Analysis Of Cruzain Bound To A Vinyl Sulfone Derived Inhibitor (I)" 100.00 215 100.00 100.00 2.06e-154 PDB 1F2A "Crystal Structure Analysis Of Cruzain Bound To A Vinyl Sulfone Derived Inhibitor (Ii)" 100.00 215 100.00 100.00 2.06e-154 PDB 1F2B "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Iii)" 100.00 215 100.00 100.00 2.06e-154 PDB 1F2C "Crystal Structure Analysis Of Cryzain Bound To Vinyl Sulfone Derived Inhibitor (Iv)" 100.00 215 100.00 100.00 2.06e-154 PDB 1ME3 "High Resolution Crystal Structure Analysis Of Cruzain Non- Covalently Bound To A Hydroxymethyl Ketone Inhibitor (Ii)" 100.00 215 100.00 100.00 2.06e-154 PDB 1ME4 "High Resolution Crystal Structure Analysis Of Cruzain Non-Covalently Bound To A Hydroxymethyl Ketone Inhibitor (I)" 100.00 215 100.00 100.00 2.06e-154 PDB 1U9Q "Crystal Structure Of Cruzain Bound To An Alpha-Ketoester" 100.00 215 100.00 100.00 2.06e-154 PDB 2AIM "Cruzain Inhibited With Benzoyl-Arginine-Alanine-Fluoromethylketone" 100.00 215 100.00 100.00 2.06e-154 PDB 2OZ2 "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (K11777)" 100.00 215 100.00 100.00 2.06e-154 PDB 3HD3 "High Resolution Crystal Structure Of Cruzain Bound To The Vinyl Sulfone Inhibitor Smdc-256047" 100.00 215 99.07 99.53 6.83e-153 PDB 3I06 "Crystal Structure Of Cruzain Covalently Bound To A Purine Nitrile" 100.00 215 100.00 100.00 2.06e-154 PDB 3IUT "The Crystal Structure Of Cruzain In Complex With A Tetrafluorophenoxymethyl Ketone Inhibitor" 100.00 221 99.07 99.53 6.72e-153 PDB 3KKU "Cruzain In Complex With A Non-Covalent Ligand" 100.00 215 100.00 100.00 2.06e-154 PDB 3LXS "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Wrr483)" 100.00 215 100.00 100.00 2.06e-154 PDB 4KLB "Crystal Structure Of Cruzain In Complex With The Non-covalent Inhibitor Nequimed176" 100.00 215 100.00 100.00 2.06e-154 PDB 4PI3 "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Analog Of Wrr-483 (wrr-666)" 100.00 331 100.00 100.00 1.04e-155 PDB 4PI4 "Crystal Structure Analysis Of Cruzain Bound To Covalent Reversible Analog Of Wrr-483 (wrr-669)" 100.00 331 100.00 100.00 1.04e-155 DBJ BAA96735 "cruzipain [Trypanosoma cruzi]" 66.98 144 99.31 99.31 1.08e-98 DBJ BAA96736 "cruzipain [Trypanosoma cruzi]" 66.98 144 99.31 99.31 7.07e-98 DBJ BAA96737 "cruzipain [Trypanosoma cruzi]" 66.98 144 99.31 99.31 1.08e-98 GB AAA30181 "cruzain [Trypanosoma cruzi]" 100.00 467 100.00 100.00 3.69e-154 GB AAB41118 "cruzipain [Trypanosoma cruzi]" 98.60 383 98.58 99.53 4.61e-152 GB AAB41119 "cruzipain [Trypanosoma cruzi]" 100.00 467 98.60 99.53 2.58e-152 GB AAC00067 "cysteine protease [Trypanosoma cruzi]" 100.00 471 98.14 98.60 6.67e-148 GB AAF75546 "cruzipain [Trypanosoma cruzi]" 100.00 467 97.67 98.60 1.41e-149 REF XP_804236 "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" 83.72 247 97.22 98.33 4.54e-123 REF XP_805951 "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" 98.60 426 99.53 99.53 1.28e-151 REF XP_818578 "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" 100.00 467 100.00 100.00 5.22e-154 REF XP_818579 "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" 100.00 467 99.53 99.53 3.36e-153 REF XP_820174 "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" 100.00 467 98.60 99.07 2.62e-151 SP P25779 "RecName: Full=Cruzipain; AltName: Full=Cruzaine; AltName: Full=Major cysteine proteinase; Flags: Precursor [Trypanosoma cruzi]" 100.00 467 100.00 100.00 3.69e-154 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 $cruzipain 'Trypanosoma cruzi' 5693 Eukaryota . Trypanosoma cruzi 'protazoan pathogen' $Chagasin 'Trypanosoma cruzi' 5693 Eukaryota . Trypanosoma cruzi . 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 $Chagasin 'recombinant technology' . Escherichia coli BL21 DE3 na 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 $Chagasin 100 uM [U-15N] 'phosphate buffer' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chagasin 100 uM [U-15N] 'phosphate buffer' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $cruzipain 22 uM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chagasin 100 uM [U-15N] 'phosphate buffer' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $cruzipain 44 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker BioSpin GmbH, Germany' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.106 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'cryoprobehead equipped' 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 . pH pressure 1 . atm temperature 298 . K stop_ save_