data_16421 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16421 _Entry.Title ; Solution Structure and Backbone Dynamics of the Trypanosoma cruzi Cysteine Protease Inhibitor Chagasin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-23 _Entry.Accession_date 2009-07-23 _Entry.Last_release_date 2010-03-08 _Entry.Original_release_date 2010-03-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Didier Salmon . . . 16421 2 Rodolpho 'do Aido-Machado' . . . 16421 3 Anne Diehl . . . 16421 4 Martina Leidert . . . 16421 5 Oliver Schmetzer . . . 16421 6 Ana 'de A. Lima' . P.C. . 16421 7 Julio Scharfstein . . . 16421 8 Hartmut Oschkinat . . . 16421 9 Jose Pires . R. . 16421 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 16421 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 2 16421 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-03-08 2009-07-23 original author . 16421 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16421 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16490204 _Citation.Full_citation . _Citation.Title 'Solution Structure and Backbone Dynamics of the Trypanosoma cruzi Cysteine Protease Inhibitor Chagasin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 1 _Citation.Journal_issue 357 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1511 _Citation.Page_last 1521 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Didier Salmon . . . 16421 1 2 Rodolpho 'do Aido-Machado' . . . 16421 1 3 Anne Diehl . . . 16421 1 4 Julio Scharfstein . . . 16421 1 5 Ana 'de A. Lima' . P.C. . 16421 1 6 Julio Scharfstein . . . 16421 1 7 Hartmut Oschkinat . . . 16421 1 8 Jose Pires . R. . 16421 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16421 _Assembly.ID 1 _Assembly.Name 'Chagasin/cruzipain complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Chagasin 1 $Chagasin A . yes native no no . . . 16421 1 2 cruzipain 2 $cruzipain B . yes native no no . . . 16421 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Chagasin _Entity.Sf_category entity _Entity.Sf_framecode Chagasin _Entity.Entry_ID 16421 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Chagasin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSHKVTKAHNGATLTVAVG ELVEIQLPSNPTTGFAWYFE GGTKESPNESMFTVENKYFP PDSKLLGAGGTEHFHVTVKA AGTHAVNLTYMRPWTGPSHD SERFTVYLKAN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1,S _Entity.Polymer_author_seq_details 'Region: 1-110' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 111 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment Chagasin _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2FO8 . "Solution Structure Of The Trypanosoma Cruzi Cysteine Protease Inhibitor Chagasin" . . . . . 100.00 111 100.00 100.00 2.61e-74 . . . . 16421 1 2 no PDB 2H7W . "Crystal Structure Of Chagasin, The Endogenous Cysteine- Protease Inhibitor From Trypanosoma Cruzi" . . . . . 98.20 131 99.08 99.08 4.56e-72 . . . . 16421 1 3 no PDB 2NNR . "Crystal Structure Of Chagasin, Cysteine Protease Inhibitor From Trypanosoma Cruzi" . . . . . 98.20 110 100.00 100.00 5.43e-73 . . . . 16421 1 4 no PDB 2NQD . "Crystal Structure Of Cysteine Protease Inhibitor, Chagasin, In Complex With Human Cathepsin L" . . . . . 98.20 109 100.00 100.00 5.15e-73 . . . . 16421 1 5 no 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 5.43e-73 . . . . 16421 1 6 no PDB 3CBJ . "Chagasin-cathepsin B Complex" . . . . . 98.20 110 100.00 100.00 5.43e-73 . . . . 16421 1 7 no PDB 3CBK . "Chagasin-cathepsin B" . . . . . 98.20 110 100.00 100.00 5.43e-73 . . . . 16421 1 8 no PDB 3E1Z . "Crystal Structure Of The Parasite Protesase Inhibitor Chagasin In Complex With Papain" . . . . . 98.20 110 100.00 100.00 5.43e-73 . . . . 16421 1 9 no EMBL CAC39242 . "chagasin [Trypanosoma cruzi]" . . . . . 98.20 110 100.00 100.00 5.43e-73 . . . . 16421 1 10 no SP Q966X9 . "RecName: Full=Chagasin" . . . . . 98.20 110 100.00 100.00 5.43e-73 . . . . 16421 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16421 1 2 . SER . 16421 1 3 . SER . 16421 1 4 . HIS . 16421 1 5 . LYS . 16421 1 6 . VAL . 16421 1 7 . THR . 16421 1 8 . LYS . 16421 1 9 . ALA . 16421 1 10 . HIS . 16421 1 11 . ASN . 16421 1 12 . GLY . 16421 1 13 . ALA . 16421 1 14 . THR . 16421 1 15 . LEU . 16421 1 16 . THR . 16421 1 17 . VAL . 16421 1 18 . ALA . 16421 1 19 . VAL . 16421 1 20 . GLY . 16421 1 21 . GLU . 16421 1 22 . LEU . 16421 1 23 . VAL . 16421 1 24 . GLU . 16421 1 25 . ILE . 16421 1 26 . GLN . 16421 1 27 . LEU . 16421 1 28 . PRO . 16421 1 29 . SER . 16421 1 30 . ASN . 16421 1 31 . PRO . 16421 1 32 . THR . 16421 1 33 . THR . 16421 1 34 . GLY . 16421 1 35 . PHE . 16421 1 36 . ALA . 16421 1 37 . TRP . 16421 1 38 . TYR . 16421 1 39 . PHE . 16421 1 40 . GLU . 16421 1 41 . GLY . 16421 1 42 . GLY . 16421 1 43 . THR . 16421 1 44 . LYS . 16421 1 45 . GLU . 16421 1 46 . SER . 16421 1 47 . PRO . 16421 1 48 . ASN . 16421 1 49 . GLU . 16421 1 50 . SER . 16421 1 51 . MET . 16421 1 52 . PHE . 16421 1 53 . THR . 16421 1 54 . VAL . 16421 1 55 . GLU . 16421 1 56 . ASN . 16421 1 57 . LYS . 16421 1 58 . TYR . 16421 1 59 . PHE . 16421 1 60 . PRO . 16421 1 61 . PRO . 16421 1 62 . ASP . 16421 1 63 . SER . 16421 1 64 . LYS . 16421 1 65 . LEU . 16421 1 66 . LEU . 16421 1 67 . GLY . 16421 1 68 . ALA . 16421 1 69 . GLY . 16421 1 70 . GLY . 16421 1 71 . THR . 16421 1 72 . GLU . 16421 1 73 . HIS . 16421 1 74 . PHE . 16421 1 75 . HIS . 16421 1 76 . VAL . 16421 1 77 . THR . 16421 1 78 . VAL . 16421 1 79 . LYS . 16421 1 80 . ALA . 16421 1 81 . ALA . 16421 1 82 . GLY . 16421 1 83 . THR . 16421 1 84 . HIS . 16421 1 85 . ALA . 16421 1 86 . VAL . 16421 1 87 . ASN . 16421 1 88 . LEU . 16421 1 89 . THR . 16421 1 90 . TYR . 16421 1 91 . MET . 16421 1 92 . ARG . 16421 1 93 . PRO . 16421 1 94 . TRP . 16421 1 95 . THR . 16421 1 96 . GLY . 16421 1 97 . PRO . 16421 1 98 . SER . 16421 1 99 . HIS . 16421 1 100 . ASP . 16421 1 101 . SER . 16421 1 102 . GLU . 16421 1 103 . ARG . 16421 1 104 . PHE . 16421 1 105 . THR . 16421 1 106 . VAL . 16421 1 107 . TYR . 16421 1 108 . LEU . 16421 1 109 . LYS . 16421 1 110 . ALA . 16421 1 111 . ASN . 16421 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16421 1 . SER 2 2 16421 1 . SER 3 3 16421 1 . HIS 4 4 16421 1 . LYS 5 5 16421 1 . VAL 6 6 16421 1 . THR 7 7 16421 1 . LYS 8 8 16421 1 . ALA 9 9 16421 1 . HIS 10 10 16421 1 . ASN 11 11 16421 1 . GLY 12 12 16421 1 . ALA 13 13 16421 1 . THR 14 14 16421 1 . LEU 15 15 16421 1 . THR 16 16 16421 1 . VAL 17 17 16421 1 . ALA 18 18 16421 1 . VAL 19 19 16421 1 . GLY 20 20 16421 1 . GLU 21 21 16421 1 . LEU 22 22 16421 1 . VAL 23 23 16421 1 . GLU 24 24 16421 1 . ILE 25 25 16421 1 . GLN 26 26 16421 1 . LEU 27 27 16421 1 . PRO 28 28 16421 1 . SER 29 29 16421 1 . ASN 30 30 16421 1 . PRO 31 31 16421 1 . THR 32 32 16421 1 . THR 33 33 16421 1 . GLY 34 34 16421 1 . PHE 35 35 16421 1 . ALA 36 36 16421 1 . TRP 37 37 16421 1 . TYR 38 38 16421 1 . PHE 39 39 16421 1 . GLU 40 40 16421 1 . GLY 41 41 16421 1 . GLY 42 42 16421 1 . THR 43 43 16421 1 . LYS 44 44 16421 1 . GLU 45 45 16421 1 . SER 46 46 16421 1 . PRO 47 47 16421 1 . ASN 48 48 16421 1 . GLU 49 49 16421 1 . SER 50 50 16421 1 . MET 51 51 16421 1 . PHE 52 52 16421 1 . THR 53 53 16421 1 . VAL 54 54 16421 1 . GLU 55 55 16421 1 . ASN 56 56 16421 1 . LYS 57 57 16421 1 . TYR 58 58 16421 1 . PHE 59 59 16421 1 . PRO 60 60 16421 1 . PRO 61 61 16421 1 . ASP 62 62 16421 1 . SER 63 63 16421 1 . LYS 64 64 16421 1 . LEU 65 65 16421 1 . LEU 66 66 16421 1 . GLY 67 67 16421 1 . ALA 68 68 16421 1 . GLY 69 69 16421 1 . GLY 70 70 16421 1 . THR 71 71 16421 1 . GLU 72 72 16421 1 . HIS 73 73 16421 1 . PHE 74 74 16421 1 . HIS 75 75 16421 1 . VAL 76 76 16421 1 . THR 77 77 16421 1 . VAL 78 78 16421 1 . LYS 79 79 16421 1 . ALA 80 80 16421 1 . ALA 81 81 16421 1 . GLY 82 82 16421 1 . THR 83 83 16421 1 . HIS 84 84 16421 1 . ALA 85 85 16421 1 . VAL 86 86 16421 1 . ASN 87 87 16421 1 . LEU 88 88 16421 1 . THR 89 89 16421 1 . TYR 90 90 16421 1 . MET 91 91 16421 1 . ARG 92 92 16421 1 . PRO 93 93 16421 1 . TRP 94 94 16421 1 . THR 95 95 16421 1 . GLY 96 96 16421 1 . PRO 97 97 16421 1 . SER 98 98 16421 1 . HIS 99 99 16421 1 . ASP 100 100 16421 1 . SER 101 101 16421 1 . GLU 102 102 16421 1 . ARG 103 103 16421 1 . PHE 104 104 16421 1 . THR 105 105 16421 1 . VAL 106 106 16421 1 . TYR 107 107 16421 1 . LEU 108 108 16421 1 . LYS 109 109 16421 1 . ALA 110 110 16421 1 . ASN 111 111 16421 1 stop_ save_ save_cruzipain _Entity.Sf_category entity _Entity.Sf_framecode cruzipain _Entity.Entry_ID 16421 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name cruzipain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; APAAVDWRARGAVTAVKDQG QCGSCWAFSAIGNVECQWFL AGHPLTNLSEQMLVSCDKTD SGCSGGLMNNAFEWIVQENN GAVYTEDSYPYASGEGISPP CTTSGHTVGATITGHVELPQ DEAQIAAWLAVNGPVAVAVD ASSWMTYTGGVMTSCVSEQL DHGVLLVGYNDSAAVPYWII KNSWTTQWGEEGYIRIAKGS NQCLVKEEASSAVVG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 215 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 23102.82 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18236 . cruzain . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 2 no PDB 1AIM . "Cruzain Inhibited By Benzoyl-Tyrosine-Alanine-Fluoromethylketone" . . . . . 100.00 215 99.53 99.53 1.78e-153 . . . . 16421 2 3 no PDB 1EWL . "Crystal Structure Of Cruzain Bound To Wrr-99" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 4 no PDB 1EWM . "The Cysteine Protease Cruzain Bound To Wrr-112" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 5 no PDB 1EWO . "The Cysteine Protease Cruzain Bound To Wrr-204" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 6 no PDB 1EWP . "Cruzain Bound To Mor-Leu-Hpq" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 7 no 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 . . . . 16421 2 8 no 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 . . . . 16421 2 9 no PDB 1F2B . "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Iii)" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 10 no PDB 1F2C . "Crystal Structure Analysis Of Cryzain Bound To Vinyl Sulfone Derived Inhibitor (Iv)" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 11 no 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 . . . . 16421 2 12 no 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 . . . . 16421 2 13 no PDB 1U9Q . "Crystal Structure Of Cruzain Bound To An Alpha-Ketoester" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 14 no PDB 2AIM . "Cruzain Inhibited With Benzoyl-Arginine-Alanine-Fluoromethylketone" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 15 no PDB 2OZ2 . "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (K11777)" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 16 no 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 . . . . 16421 2 17 no PDB 3I06 . "Crystal Structure Of Cruzain Covalently Bound To A Purine Nitrile" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 18 no PDB 3IUT . "The Crystal Structure Of Cruzain In Complex With A Tetrafluorophenoxymethyl Ketone Inhibitor" . . . . . 100.00 221 99.07 99.53 6.72e-153 . . . . 16421 2 19 no PDB 3KKU . "Cruzain In Complex With A Non-Covalent Ligand" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 20 no PDB 3LXS . "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Wrr483)" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 21 no PDB 4KLB . "Crystal Structure Of Cruzain In Complex With The Non-covalent Inhibitor Nequimed176" . . . . . 100.00 215 100.00 100.00 2.06e-154 . . . . 16421 2 22 no 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 . . . . 16421 2 23 no 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 . . . . 16421 2 24 no DBJ BAA96735 . "cruzipain [Trypanosoma cruzi]" . . . . . 66.98 144 99.31 99.31 1.08e-98 . . . . 16421 2 25 no DBJ BAA96736 . "cruzipain [Trypanosoma cruzi]" . . . . . 66.98 144 99.31 99.31 7.07e-98 . . . . 16421 2 26 no DBJ BAA96737 . "cruzipain [Trypanosoma cruzi]" . . . . . 66.98 144 99.31 99.31 1.08e-98 . . . . 16421 2 27 no GB AAA30181 . "cruzain [Trypanosoma cruzi]" . . . . . 100.00 467 100.00 100.00 3.69e-154 . . . . 16421 2 28 no GB AAB41118 . "cruzipain [Trypanosoma cruzi]" . . . . . 98.60 383 98.58 99.53 4.61e-152 . . . . 16421 2 29 no GB AAB41119 . "cruzipain [Trypanosoma cruzi]" . . . . . 100.00 467 98.60 99.53 2.58e-152 . . . . 16421 2 30 no GB AAC00067 . "cysteine protease [Trypanosoma cruzi]" . . . . . 100.00 471 98.14 98.60 6.67e-148 . . . . 16421 2 31 no GB AAF75546 . "cruzipain [Trypanosoma cruzi]" . . . . . 100.00 467 97.67 98.60 1.41e-149 . . . . 16421 2 32 no REF XP_804236 . "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" . . . . . 83.72 247 97.22 98.33 4.54e-123 . . . . 16421 2 33 no REF XP_805951 . "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" . . . . . 98.60 426 99.53 99.53 1.28e-151 . . . . 16421 2 34 no REF XP_818578 . "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" . . . . . 100.00 467 100.00 100.00 5.22e-154 . . . . 16421 2 35 no REF XP_818579 . "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" . . . . . 100.00 467 99.53 99.53 3.36e-153 . . . . 16421 2 36 no REF XP_820174 . "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" . . . . . 100.00 467 98.60 99.07 2.62e-151 . . . . 16421 2 37 no 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 . . . . 16421 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 16421 2 2 . PRO . 16421 2 3 . ALA . 16421 2 4 . ALA . 16421 2 5 . VAL . 16421 2 6 . ASP . 16421 2 7 . TRP . 16421 2 8 . ARG . 16421 2 9 . ALA . 16421 2 10 . ARG . 16421 2 11 . GLY . 16421 2 12 . ALA . 16421 2 13 . VAL . 16421 2 14 . THR . 16421 2 15 . ALA . 16421 2 16 . VAL . 16421 2 17 . LYS . 16421 2 18 . ASP . 16421 2 19 . GLN . 16421 2 20 . GLY . 16421 2 21 . GLN . 16421 2 22 . CYS . 16421 2 23 . GLY . 16421 2 24 . SER . 16421 2 25 . CYS . 16421 2 26 . TRP . 16421 2 27 . ALA . 16421 2 28 . PHE . 16421 2 29 . SER . 16421 2 30 . ALA . 16421 2 31 . ILE . 16421 2 32 . GLY . 16421 2 33 . ASN . 16421 2 34 . VAL . 16421 2 35 . GLU . 16421 2 36 . CYS . 16421 2 37 . GLN . 16421 2 38 . TRP . 16421 2 39 . PHE . 16421 2 40 . LEU . 16421 2 41 . ALA . 16421 2 42 . GLY . 16421 2 43 . HIS . 16421 2 44 . PRO . 16421 2 45 . LEU . 16421 2 46 . THR . 16421 2 47 . ASN . 16421 2 48 . LEU . 16421 2 49 . SER . 16421 2 50 . GLU . 16421 2 51 . GLN . 16421 2 52 . MET . 16421 2 53 . LEU . 16421 2 54 . VAL . 16421 2 55 . SER . 16421 2 56 . CYS . 16421 2 57 . ASP . 16421 2 58 . LYS . 16421 2 59 . THR . 16421 2 60 . ASP . 16421 2 61 . SER . 16421 2 62 . GLY . 16421 2 63 . CYS . 16421 2 64 . SER . 16421 2 65 . GLY . 16421 2 66 . GLY . 16421 2 67 . LEU . 16421 2 68 . MET . 16421 2 69 . ASN . 16421 2 70 . ASN . 16421 2 71 . ALA . 16421 2 72 . PHE . 16421 2 73 . GLU . 16421 2 74 . TRP . 16421 2 75 . ILE . 16421 2 76 . VAL . 16421 2 77 . GLN . 16421 2 78 . GLU . 16421 2 79 . ASN . 16421 2 80 . ASN . 16421 2 81 . GLY . 16421 2 82 . ALA . 16421 2 83 . VAL . 16421 2 84 . TYR . 16421 2 85 . THR . 16421 2 86 . GLU . 16421 2 87 . ASP . 16421 2 88 . SER . 16421 2 89 . TYR . 16421 2 90 . PRO . 16421 2 91 . TYR . 16421 2 92 . ALA . 16421 2 93 . SER . 16421 2 94 . GLY . 16421 2 95 . GLU . 16421 2 96 . GLY . 16421 2 97 . ILE . 16421 2 98 . SER . 16421 2 99 . PRO . 16421 2 100 . PRO . 16421 2 101 . CYS . 16421 2 102 . THR . 16421 2 103 . THR . 16421 2 104 . SER . 16421 2 105 . GLY . 16421 2 106 . HIS . 16421 2 107 . THR . 16421 2 108 . VAL . 16421 2 109 . GLY . 16421 2 110 . ALA . 16421 2 111 . THR . 16421 2 112 . ILE . 16421 2 113 . THR . 16421 2 114 . GLY . 16421 2 115 . HIS . 16421 2 116 . VAL . 16421 2 117 . GLU . 16421 2 118 . LEU . 16421 2 119 . PRO . 16421 2 120 . GLN . 16421 2 121 . ASP . 16421 2 122 . GLU . 16421 2 123 . ALA . 16421 2 124 . GLN . 16421 2 125 . ILE . 16421 2 126 . ALA . 16421 2 127 . ALA . 16421 2 128 . TRP . 16421 2 129 . LEU . 16421 2 130 . ALA . 16421 2 131 . VAL . 16421 2 132 . ASN . 16421 2 133 . GLY . 16421 2 134 . PRO . 16421 2 135 . VAL . 16421 2 136 . ALA . 16421 2 137 . VAL . 16421 2 138 . ALA . 16421 2 139 . VAL . 16421 2 140 . ASP . 16421 2 141 . ALA . 16421 2 142 . SER . 16421 2 143 . SER . 16421 2 144 . TRP . 16421 2 145 . MET . 16421 2 146 . THR . 16421 2 147 . TYR . 16421 2 148 . THR . 16421 2 149 . GLY . 16421 2 150 . GLY . 16421 2 151 . VAL . 16421 2 152 . MET . 16421 2 153 . THR . 16421 2 154 . SER . 16421 2 155 . CYS . 16421 2 156 . VAL . 16421 2 157 . SER . 16421 2 158 . GLU . 16421 2 159 . GLN . 16421 2 160 . LEU . 16421 2 161 . ASP . 16421 2 162 . HIS . 16421 2 163 . GLY . 16421 2 164 . VAL . 16421 2 165 . LEU . 16421 2 166 . LEU . 16421 2 167 . VAL . 16421 2 168 . GLY . 16421 2 169 . TYR . 16421 2 170 . ASN . 16421 2 171 . ASP . 16421 2 172 . SER . 16421 2 173 . ALA . 16421 2 174 . ALA . 16421 2 175 . VAL . 16421 2 176 . PRO . 16421 2 177 . TYR . 16421 2 178 . TRP . 16421 2 179 . ILE . 16421 2 180 . ILE . 16421 2 181 . LYS . 16421 2 182 . ASN . 16421 2 183 . SER . 16421 2 184 . TRP . 16421 2 185 . THR . 16421 2 186 . THR . 16421 2 187 . GLN . 16421 2 188 . TRP . 16421 2 189 . GLY . 16421 2 190 . GLU . 16421 2 191 . GLU . 16421 2 192 . GLY . 16421 2 193 . TYR . 16421 2 194 . ILE . 16421 2 195 . ARG . 16421 2 196 . ILE . 16421 2 197 . ALA . 16421 2 198 . LYS . 16421 2 199 . GLY . 16421 2 200 . SER . 16421 2 201 . ASN . 16421 2 202 . GLN . 16421 2 203 . CYS . 16421 2 204 . LEU . 16421 2 205 . VAL . 16421 2 206 . LYS . 16421 2 207 . GLU . 16421 2 208 . GLU . 16421 2 209 . ALA . 16421 2 210 . SER . 16421 2 211 . SER . 16421 2 212 . ALA . 16421 2 213 . VAL . 16421 2 214 . VAL . 16421 2 215 . GLY . 16421 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 16421 2 . PRO 2 2 16421 2 . ALA 3 3 16421 2 . ALA 4 4 16421 2 . VAL 5 5 16421 2 . ASP 6 6 16421 2 . TRP 7 7 16421 2 . ARG 8 8 16421 2 . ALA 9 9 16421 2 . ARG 10 10 16421 2 . GLY 11 11 16421 2 . ALA 12 12 16421 2 . VAL 13 13 16421 2 . THR 14 14 16421 2 . ALA 15 15 16421 2 . VAL 16 16 16421 2 . LYS 17 17 16421 2 . ASP 18 18 16421 2 . GLN 19 19 16421 2 . GLY 20 20 16421 2 . GLN 21 21 16421 2 . CYS 22 22 16421 2 . GLY 23 23 16421 2 . SER 24 24 16421 2 . CYS 25 25 16421 2 . TRP 26 26 16421 2 . ALA 27 27 16421 2 . PHE 28 28 16421 2 . SER 29 29 16421 2 . ALA 30 30 16421 2 . ILE 31 31 16421 2 . GLY 32 32 16421 2 . ASN 33 33 16421 2 . VAL 34 34 16421 2 . GLU 35 35 16421 2 . CYS 36 36 16421 2 . GLN 37 37 16421 2 . TRP 38 38 16421 2 . PHE 39 39 16421 2 . LEU 40 40 16421 2 . ALA 41 41 16421 2 . GLY 42 42 16421 2 . HIS 43 43 16421 2 . PRO 44 44 16421 2 . LEU 45 45 16421 2 . THR 46 46 16421 2 . ASN 47 47 16421 2 . LEU 48 48 16421 2 . SER 49 49 16421 2 . GLU 50 50 16421 2 . GLN 51 51 16421 2 . MET 52 52 16421 2 . LEU 53 53 16421 2 . VAL 54 54 16421 2 . SER 55 55 16421 2 . CYS 56 56 16421 2 . ASP 57 57 16421 2 . LYS 58 58 16421 2 . THR 59 59 16421 2 . ASP 60 60 16421 2 . SER 61 61 16421 2 . GLY 62 62 16421 2 . CYS 63 63 16421 2 . SER 64 64 16421 2 . GLY 65 65 16421 2 . GLY 66 66 16421 2 . LEU 67 67 16421 2 . MET 68 68 16421 2 . ASN 69 69 16421 2 . ASN 70 70 16421 2 . ALA 71 71 16421 2 . PHE 72 72 16421 2 . GLU 73 73 16421 2 . TRP 74 74 16421 2 . ILE 75 75 16421 2 . VAL 76 76 16421 2 . GLN 77 77 16421 2 . GLU 78 78 16421 2 . ASN 79 79 16421 2 . ASN 80 80 16421 2 . GLY 81 81 16421 2 . ALA 82 82 16421 2 . VAL 83 83 16421 2 . TYR 84 84 16421 2 . THR 85 85 16421 2 . GLU 86 86 16421 2 . ASP 87 87 16421 2 . SER 88 88 16421 2 . TYR 89 89 16421 2 . PRO 90 90 16421 2 . TYR 91 91 16421 2 . ALA 92 92 16421 2 . SER 93 93 16421 2 . GLY 94 94 16421 2 . GLU 95 95 16421 2 . GLY 96 96 16421 2 . ILE 97 97 16421 2 . SER 98 98 16421 2 . PRO 99 99 16421 2 . PRO 100 100 16421 2 . CYS 101 101 16421 2 . THR 102 102 16421 2 . THR 103 103 16421 2 . SER 104 104 16421 2 . GLY 105 105 16421 2 . HIS 106 106 16421 2 . THR 107 107 16421 2 . VAL 108 108 16421 2 . GLY 109 109 16421 2 . ALA 110 110 16421 2 . THR 111 111 16421 2 . ILE 112 112 16421 2 . THR 113 113 16421 2 . GLY 114 114 16421 2 . HIS 115 115 16421 2 . VAL 116 116 16421 2 . GLU 117 117 16421 2 . LEU 118 118 16421 2 . PRO 119 119 16421 2 . GLN 120 120 16421 2 . ASP 121 121 16421 2 . GLU 122 122 16421 2 . ALA 123 123 16421 2 . GLN 124 124 16421 2 . ILE 125 125 16421 2 . ALA 126 126 16421 2 . ALA 127 127 16421 2 . TRP 128 128 16421 2 . LEU 129 129 16421 2 . ALA 130 130 16421 2 . VAL 131 131 16421 2 . ASN 132 132 16421 2 . GLY 133 133 16421 2 . PRO 134 134 16421 2 . VAL 135 135 16421 2 . ALA 136 136 16421 2 . VAL 137 137 16421 2 . ALA 138 138 16421 2 . VAL 139 139 16421 2 . ASP 140 140 16421 2 . ALA 141 141 16421 2 . SER 142 142 16421 2 . SER 143 143 16421 2 . TRP 144 144 16421 2 . MET 145 145 16421 2 . THR 146 146 16421 2 . TYR 147 147 16421 2 . THR 148 148 16421 2 . GLY 149 149 16421 2 . GLY 150 150 16421 2 . VAL 151 151 16421 2 . MET 152 152 16421 2 . THR 153 153 16421 2 . SER 154 154 16421 2 . CYS 155 155 16421 2 . VAL 156 156 16421 2 . SER 157 157 16421 2 . GLU 158 158 16421 2 . GLN 159 159 16421 2 . LEU 160 160 16421 2 . ASP 161 161 16421 2 . HIS 162 162 16421 2 . GLY 163 163 16421 2 . VAL 164 164 16421 2 . LEU 165 165 16421 2 . LEU 166 166 16421 2 . VAL 167 167 16421 2 . GLY 168 168 16421 2 . TYR 169 169 16421 2 . ASN 170 170 16421 2 . ASP 171 171 16421 2 . SER 172 172 16421 2 . ALA 173 173 16421 2 . ALA 174 174 16421 2 . VAL 175 175 16421 2 . PRO 176 176 16421 2 . TYR 177 177 16421 2 . TRP 178 178 16421 2 . ILE 179 179 16421 2 . ILE 180 180 16421 2 . LYS 181 181 16421 2 . ASN 182 182 16421 2 . SER 183 183 16421 2 . TRP 184 184 16421 2 . THR 185 185 16421 2 . THR 186 186 16421 2 . GLN 187 187 16421 2 . TRP 188 188 16421 2 . GLY 189 189 16421 2 . GLU 190 190 16421 2 . GLU 191 191 16421 2 . GLY 192 192 16421 2 . TYR 193 193 16421 2 . ILE 194 194 16421 2 . ARG 195 195 16421 2 . ILE 196 196 16421 2 . ALA 197 197 16421 2 . LYS 198 198 16421 2 . GLY 199 199 16421 2 . SER 200 200 16421 2 . ASN 201 201 16421 2 . GLN 202 202 16421 2 . CYS 203 203 16421 2 . LEU 204 204 16421 2 . VAL 205 205 16421 2 . LYS 206 206 16421 2 . GLU 207 207 16421 2 . GLU 208 208 16421 2 . ALA 209 209 16421 2 . SER 210 210 16421 2 . SER 211 211 16421 2 . ALA 212 212 16421 2 . VAL 213 213 16421 2 . VAL 214 214 16421 2 . GLY 215 215 16421 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16421 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 2 $cruzipain . 5693 organism . 'Trypanosoma cruzi' 'Trypanosoma cruzi' . . Eukaryota . Trypanosoma cruzi . . . . . . . . . . . . . . . . . . 'protazoan pathogen' . . 16421 1 2 1 $Chagasin . 5693 organism . 'Trypanosoma cruzi' 'Trypanosoma cruzi' . . Eukaryota . Trypanosoma cruzi . . . . . . . . . . . . . . . . . . . . . 16421 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 16421 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Chagasin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . na . . . . . . 16421 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16421 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Chagasin [U-15N] . . 1 $Chagasin . . 100 . . uM . . . . 16421 1 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16421 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16421 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16421 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16421 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16421 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16421 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Chagasin [U-15N] . . 1 $Chagasin . . 100 . . uM . . . . 16421 2 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16421 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16421 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16421 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16421 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16421 2 7 cruzipain 'natural abundance' . . 2 $cruzipain . . 22 . . uM . . . . 16421 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16421 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Chagasin [U-15N] . . 1 $Chagasin . . 100 . . uM . . . . 16421 3 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 16421 3 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16421 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16421 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16421 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16421 3 7 cruzipain 'natural abundance' . . 2 $cruzipain . . 44 . . uM . . . . 16421 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16421 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 . pH 16421 1 pressure 1 . atm 16421 1 temperature 298 . K 16421 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16421 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16421 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16421 1 stop_ save_ save_XWIN-NMR _Software.Sf_category software _Software.Sf_framecode XWIN-NMR _Software.Entry_ID 16421 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker BioSpin GmbH, Germany' . . 16421 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16421 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16421 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.106 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16421 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16421 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16421 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryoprobehead equipped' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16421 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 'cryoprobehead equipped' . . 16421 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 16421 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16421 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16421 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16421 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 16421 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 16421 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 16421 1 3 '2D 1H-15N HSQC' 3 $sample_3 isotropic 16421 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $ARIA . . 16421 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Ki 0.095 0.0076 nM 16421 1 2 3 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Ki 0.095 0.0076 nM 16421 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 chagasin 1 $Chagasin 16421 1 1 1 2 cruzipain 2 $cruzipain 16421 1 2 1 1 chagasin 1 $Chagasin 16421 1 2 1 2 cruzipain 2 $cruzipain 16421 1 stop_ save_