data_17118 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17118 _Entry.Title ; Conformation of Pseudoazurin in the 152 kDa Electron Transfer Complex with Nitrite Reductase Determined by Paramagnetic NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-11 _Entry.Accession_date 2010-08-11 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _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 Monica Vlasie . D. . 17118 2 Ruben Fernandez-Busnadiego . . . 17118 3 Miguel Prudencio . . . 17118 4 Marcellus Ubbink . . . 17118 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'chemical rates' 1 17118 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 17118 'kinetic rates' 1 17118 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 . . 2010-11-10 2010-08-11 original author . 17118 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17118 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18083191 _Citation.Full_citation . _Citation.Title 'Conformation of Pseudoazurin in the 152 kDa Electron Transfer Complex with Nitrite Reductase Determined by Paramagnetic NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 375 _Citation.Journal_issue 5 _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 1405 _Citation.Page_last 1415 _Citation.Year 2008 _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 Monica Vlasie . D. . 17118 1 2 Ruben Fernandez-Busnadiego . . . 17118 1 3 Miguel Prudencio . . . 17118 1 4 Marcellus Ubbink . . . 17118 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17118 _Assembly.ID 1 _Assembly.Name 'PAZ/ZN/NiR complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 PAZ 1 $PAZ A . yes native no no . . . 17118 1 2 NiR 2 $NiR B . yes native no no . . . 17118 1 3 ZN 3 $ZN C . yes native no no . . . 17118 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAZ _Entity.Sf_category entity _Entity.Sf_framecode PAZ _Entity.Entry_ID 17118 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PAZ _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 ; ENIEVHMLNKGAEGAMVFEP AYIKANPGDTVTFIPVDKGH NVESIKDMIPEGAEKFKSKI NENYVLTVTQPGAYLVKCTP HYAMGMIALIAVGDSPANLD QIVSAKKPKIVQERLEKVIA SAK ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _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 1PAZ . "Refinement Of The Structure Of Pseudoazurin From Alcaligenes Faecalis S-6 At 1.55 Angstroms Resolution" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 2 no PDB 1PY0 . "Crystal Structure Of E51cE54C PSAZ FROM A.FAECALIS WITH Clanp Probe" . . . . . 100.00 125 98.37 98.37 2.19e-80 . . . . 17118 1 3 no PDB 1PZA . "The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 4 no PDB 1PZB . "The Crystal Structures Of Reduced Pseudoazurin From Alcaligenes Faecalis S-6 At Two Ph Values" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 5 no PDB 1PZC . "Apo-Pseudoazurin (Metal Free Protein)" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 6 no PDB 2P80 . "Solution Structure Of The Complex Between Nitrite Reductase And Pseudoazurin From A. Faecalis" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 7 no PDB 3NYK . "The Structure Of Cobalt-Substituted Pseudoazurin From Alcaligenes Faecalis" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 8 no PDB 3PAZ . "Reduced Native Pseudoazurin From A. Faecalis" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 9 no PDB 4PAZ . "Oxidized Mutant P80a Pseudoazurin From A. Faecalis" . . . . . 100.00 123 99.19 99.19 1.13e-81 . . . . 17118 1 10 no PDB 4RH4 . "Zinc-substituted Pseudoazurin Solved By S/zn-sad Phasing" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 11 no PDB 5PAZ . "Reduced Mutant P80a Pseudoazurin From A. Faecalis" . . . . . 100.00 123 99.19 99.19 1.13e-81 . . . . 17118 1 12 no PDB 6PAZ . "Oxidized Mutant P80i Pseudoazurin From A. Faecalis" . . . . . 100.00 123 99.19 99.19 3.22e-81 . . . . 17118 1 13 no PDB 7PAZ . "Reduced Mutant P80i Pseudoazurin From A. Faecalis" . . . . . 100.00 123 99.19 99.19 3.22e-81 . . . . 17118 1 14 no PDB 8PAZ . "Oxidized Native Pseudoazurin From A. Faecalis" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 15 no GB AAA21955 . "blue copper protein precursor [Alcaligenes faecalis]" . . . . . 100.00 146 100.00 100.00 7.33e-83 . . . . 17118 1 16 no GB ABS15608 . "pseudoazurin [Ochrobactrum anthropi ATCC 49188]" . . . . . 100.00 146 100.00 100.00 7.33e-83 . . . . 17118 1 17 no GB AIK42710 . "pseudoazurin [Ochrobactrum anthropi]" . . . . . 100.00 146 100.00 100.00 7.33e-83 . . . . 17118 1 18 no GB EXL05187 . "pseudoazurin [Ochrobactrum anthropi]" . . . . . 100.00 146 100.00 100.00 7.33e-83 . . . . 17118 1 19 no GB KIU70478 . "pseudoazurin [Ochrobactrum anthropi]" . . . . . 100.00 146 99.19 99.19 7.83e-82 . . . . 17118 1 20 no PRF 1204196A . "protein,blue Cu" . . . . . 100.00 123 100.00 100.00 1.20e-82 . . . . 17118 1 21 no REF WP_010660860 . "MULTISPECIES: pseudoazurin [Ochrobactrum]" . . . . . 100.00 146 100.00 100.00 7.33e-83 . . . . 17118 1 22 no REF WP_043061611 . "pseudoazurin [Ochrobactrum anthropi]" . . . . . 100.00 146 99.19 99.19 7.83e-82 . . . . 17118 1 23 no SP P04377 . "RecName: Full=Pseudoazurin; AltName: Full=Blue copper protein; AltName: Full=Cupredoxin; Flags: Precursor" . . . . . 100.00 146 100.00 100.00 7.33e-83 . . . . 17118 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 . GLU . 17118 1 2 . ASN . 17118 1 3 . ILE . 17118 1 4 . GLU . 17118 1 5 . VAL . 17118 1 6 . HIS . 17118 1 7 . MET . 17118 1 8 . LEU . 17118 1 9 . ASN . 17118 1 10 . LYS . 17118 1 11 . GLY . 17118 1 12 . ALA . 17118 1 13 . GLU . 17118 1 14 . GLY . 17118 1 15 . ALA . 17118 1 16 . MET . 17118 1 17 . VAL . 17118 1 18 . PHE . 17118 1 19 . GLU . 17118 1 20 . PRO . 17118 1 21 . ALA . 17118 1 22 . TYR . 17118 1 23 . ILE . 17118 1 24 . LYS . 17118 1 25 . ALA . 17118 1 26 . ASN . 17118 1 27 . PRO . 17118 1 28 . GLY . 17118 1 29 . ASP . 17118 1 30 . THR . 17118 1 31 . VAL . 17118 1 32 . THR . 17118 1 33 . PHE . 17118 1 34 . ILE . 17118 1 35 . PRO . 17118 1 36 . VAL . 17118 1 37 . ASP . 17118 1 38 . LYS . 17118 1 39 . GLY . 17118 1 40 . HIS . 17118 1 41 . ASN . 17118 1 42 . VAL . 17118 1 43 . GLU . 17118 1 44 . SER . 17118 1 45 . ILE . 17118 1 46 . LYS . 17118 1 47 . ASP . 17118 1 48 . MET . 17118 1 49 . ILE . 17118 1 50 . PRO . 17118 1 51 . GLU . 17118 1 52 . GLY . 17118 1 53 . ALA . 17118 1 54 . GLU . 17118 1 55 . LYS . 17118 1 56 . PHE . 17118 1 57 . LYS . 17118 1 58 . SER . 17118 1 59 . LYS . 17118 1 60 . ILE . 17118 1 61 . ASN . 17118 1 62 . GLU . 17118 1 63 . ASN . 17118 1 64 . TYR . 17118 1 65 . VAL . 17118 1 66 . LEU . 17118 1 67 . THR . 17118 1 68 . VAL . 17118 1 69 . THR . 17118 1 70 . GLN . 17118 1 71 . PRO . 17118 1 72 . GLY . 17118 1 73 . ALA . 17118 1 74 . TYR . 17118 1 75 . LEU . 17118 1 76 . VAL . 17118 1 77 . LYS . 17118 1 78 . CYS . 17118 1 79 . THR . 17118 1 80 . PRO . 17118 1 81 . HIS . 17118 1 82 . TYR . 17118 1 83 . ALA . 17118 1 84 . MET . 17118 1 85 . GLY . 17118 1 86 . MET . 17118 1 87 . ILE . 17118 1 88 . ALA . 17118 1 89 . LEU . 17118 1 90 . ILE . 17118 1 91 . ALA . 17118 1 92 . VAL . 17118 1 93 . GLY . 17118 1 94 . ASP . 17118 1 95 . SER . 17118 1 96 . PRO . 17118 1 97 . ALA . 17118 1 98 . ASN . 17118 1 99 . LEU . 17118 1 100 . ASP . 17118 1 101 . GLN . 17118 1 102 . ILE . 17118 1 103 . VAL . 17118 1 104 . SER . 17118 1 105 . ALA . 17118 1 106 . LYS . 17118 1 107 . LYS . 17118 1 108 . PRO . 17118 1 109 . LYS . 17118 1 110 . ILE . 17118 1 111 . VAL . 17118 1 112 . GLN . 17118 1 113 . GLU . 17118 1 114 . ARG . 17118 1 115 . LEU . 17118 1 116 . GLU . 17118 1 117 . LYS . 17118 1 118 . VAL . 17118 1 119 . ILE . 17118 1 120 . ALA . 17118 1 121 . SER . 17118 1 122 . ALA . 17118 1 123 . LYS . 17118 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 . GLU 1 1 17118 1 . ASN 2 2 17118 1 . ILE 3 3 17118 1 . GLU 4 4 17118 1 . VAL 5 5 17118 1 . HIS 6 6 17118 1 . MET 7 7 17118 1 . LEU 8 8 17118 1 . ASN 9 9 17118 1 . LYS 10 10 17118 1 . GLY 11 11 17118 1 . ALA 12 12 17118 1 . GLU 13 13 17118 1 . GLY 14 14 17118 1 . ALA 15 15 17118 1 . MET 16 16 17118 1 . VAL 17 17 17118 1 . PHE 18 18 17118 1 . GLU 19 19 17118 1 . PRO 20 20 17118 1 . ALA 21 21 17118 1 . TYR 22 22 17118 1 . ILE 23 23 17118 1 . LYS 24 24 17118 1 . ALA 25 25 17118 1 . ASN 26 26 17118 1 . PRO 27 27 17118 1 . GLY 28 28 17118 1 . ASP 29 29 17118 1 . THR 30 30 17118 1 . VAL 31 31 17118 1 . THR 32 32 17118 1 . PHE 33 33 17118 1 . ILE 34 34 17118 1 . PRO 35 35 17118 1 . VAL 36 36 17118 1 . ASP 37 37 17118 1 . LYS 38 38 17118 1 . GLY 39 39 17118 1 . HIS 40 40 17118 1 . ASN 41 41 17118 1 . VAL 42 42 17118 1 . GLU 43 43 17118 1 . SER 44 44 17118 1 . ILE 45 45 17118 1 . LYS 46 46 17118 1 . ASP 47 47 17118 1 . MET 48 48 17118 1 . ILE 49 49 17118 1 . PRO 50 50 17118 1 . GLU 51 51 17118 1 . GLY 52 52 17118 1 . ALA 53 53 17118 1 . GLU 54 54 17118 1 . LYS 55 55 17118 1 . PHE 56 56 17118 1 . LYS 57 57 17118 1 . SER 58 58 17118 1 . LYS 59 59 17118 1 . ILE 60 60 17118 1 . ASN 61 61 17118 1 . GLU 62 62 17118 1 . ASN 63 63 17118 1 . TYR 64 64 17118 1 . VAL 65 65 17118 1 . LEU 66 66 17118 1 . THR 67 67 17118 1 . VAL 68 68 17118 1 . THR 69 69 17118 1 . GLN 70 70 17118 1 . PRO 71 71 17118 1 . GLY 72 72 17118 1 . ALA 73 73 17118 1 . TYR 74 74 17118 1 . LEU 75 75 17118 1 . VAL 76 76 17118 1 . LYS 77 77 17118 1 . CYS 78 78 17118 1 . THR 79 79 17118 1 . PRO 80 80 17118 1 . HIS 81 81 17118 1 . TYR 82 82 17118 1 . ALA 83 83 17118 1 . MET 84 84 17118 1 . GLY 85 85 17118 1 . MET 86 86 17118 1 . ILE 87 87 17118 1 . ALA 88 88 17118 1 . LEU 89 89 17118 1 . ILE 90 90 17118 1 . ALA 91 91 17118 1 . VAL 92 92 17118 1 . GLY 93 93 17118 1 . ASP 94 94 17118 1 . SER 95 95 17118 1 . PRO 96 96 17118 1 . ALA 97 97 17118 1 . ASN 98 98 17118 1 . LEU 99 99 17118 1 . ASP 100 100 17118 1 . GLN 101 101 17118 1 . ILE 102 102 17118 1 . VAL 103 103 17118 1 . SER 104 104 17118 1 . ALA 105 105 17118 1 . LYS 106 106 17118 1 . LYS 107 107 17118 1 . PRO 108 108 17118 1 . LYS 109 109 17118 1 . ILE 110 110 17118 1 . VAL 111 111 17118 1 . GLN 112 112 17118 1 . GLU 113 113 17118 1 . ARG 114 114 17118 1 . LEU 115 115 17118 1 . GLU 116 116 17118 1 . LYS 117 117 17118 1 . VAL 118 118 17118 1 . ILE 119 119 17118 1 . ALA 120 120 17118 1 . SER 121 121 17118 1 . ALA 122 122 17118 1 . LYS 123 123 17118 1 stop_ save_ save_NiR _Entity.Sf_category entity _Entity.Sf_framecode NiR _Entity.Entry_ID 17118 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name NiR _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 ; MAEQMQISRRTILAGAALAG ALAPVLATTSAWGQGAVRKA TAAEIAALPRQKVELVDPPF VHAHSQVAEGGPKVVEFTMV IEEKKIVIDDAGTEVHAMAF NGTVPGPLMVVHQDDYLELT LINPETNTLMHNIDFHAATG ALGGGGLTEINPGEKTILRF KATKPGVFVYHCAPPGMVPW HVVSGMNGAIMVLPREGLHD GKGKALTYDKIYYVGEQDFY VPRDENGKYKKYEAPGDAYE DTVKVMRTLTPTHVVFNGAV GALTGDKAMTAAVGEKVLIV HSQANRDTRPHLIGGHGDYV WATGKFNTPPDVDQETWFIP GGAAGAAFYTFQQPGIYAYV NHNLIEAFELGAAAHFKVTG EWNDDLMTSVLAPSGT ; _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers 376 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _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 2015-01-30 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 PDB 1AQ8 . "Structure Of Alcaligenes Faecalis Nitrite Reductase Reduced With Ascorbate" . . . . . 91.22 343 100.00 100.00 0.00e+00 . . . . 17118 2 2 no PDB 1AS6 . "Structure Of Nitrite Bound To Oxidized Alcaligenes Faecalis Nitrite Reductase At Cryo Temperature" . . . . . 91.22 343 100.00 100.00 0.00e+00 . . . . 17118 2 3 no PDB 1AS7 . "Structure Of Alcaligenes Faecalis Nitrite Reductase At Cryo Temperature" . . . . . 91.22 343 100.00 100.00 0.00e+00 . . . . 17118 2 4 no PDB 1AS8 . "Structure Of Nitrite Bound To Reduced Alcaligenes Faecalis Nitrite Reductase At Cryo Temperature" . . . . . 91.22 343 100.00 100.00 0.00e+00 . . . . 17118 2 5 no PDB 1ET5 . "Crystal Structure Of Nitrite Reductase Asp98asn Mutant From Alcaligenes Faecalis S-6" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 6 no PDB 1ET7 . "Crystal Structure Of Nitrite Reductase His255asp Mutant From Alcaligenes Faecalis S-6" . . . . . 89.63 341 99.70 99.70 0.00e+00 . . . . 17118 2 7 no PDB 1ET8 . "Crystal Structure Of Nitrite Reductase His255asn Mutant From Alcaligenes Faecalis" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 8 no PDB 1J9Q . "Crystal Structure Of Nitrite Soaked Oxidized D98n Afnir" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 9 no PDB 1J9R . "Crystal Structure Of Nitrite Soaked Reduced D98n Afnir" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 10 no PDB 1J9S . "Crystal Structure Of Nitrite Soaked Oxidized H255n Afnir" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 11 no PDB 1J9T . "Crystal Structure Of Nitrite Soaked Reduced H255n Afnir" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 12 no PDB 1L9O . "Crystal Structure Of Nitrite Soaked I257a Variant Of The Copper-Containing Nitrite Reductase From Alcaligenes Faecalis" . . . . . 89.63 341 99.70 99.70 0.00e+00 . . . . 17118 2 13 no PDB 1L9P . "Crystal Structure Of Nitrite Soaked I257g Variant Of The Copper-Containing Nitrite Reductase From Alcaligenes Faecalies S-6" . . . . . 89.63 341 99.70 99.70 0.00e+00 . . . . 17118 2 14 no PDB 1L9Q . "Crystal Structure Of The I257l Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 15 no PDB 1L9R . "Crystal Structure Of The I257m Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 16 no PDB 1L9S . "Crystal Structure Of The I257t Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" . . . . . 89.63 341 99.70 99.70 0.00e+00 . . . . 17118 2 17 no PDB 1L9T . "Crystal Structure Of The I257v Variant Of The Copper- Containing Nitrite Reductase From Alcaligenes Faecalis S-6" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 18 no PDB 1NPJ . "Crystal Structure Of H145a Mutant Of Nitrite Reductase From Alcaligenes Faecalis" . . . . . 91.22 343 99.71 99.71 0.00e+00 . . . . 17118 2 19 no PDB 1NPN . "Crystal Structure Of A Copper Reconstituted H145a Mutant Of Nitrite Reductase From Alcaligenes Faecalis" . . . . . 91.22 343 99.71 99.71 0.00e+00 . . . . 17118 2 20 no PDB 1NTD . "Structure Of Alcaligenes Faecalis Nitrite Reductase Mutant M150e That Contains Zinc" . . . . . 91.22 343 99.71 99.71 0.00e+00 . . . . 17118 2 21 no PDB 1SJM . "Nitrite Bound Copper Containing Nitrite Reductase" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 22 no PDB 1SNR . "Nitric Oxide Bound To Cu Nitrite Reductase" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 23 no PDB 1ZDQ . "Crystal Structure Of Met150gly Afnir With Methylsulfanyl Methane Bound" . . . . . 89.36 336 99.70 99.70 0.00e+00 . . . . 17118 2 24 no PDB 1ZDS . "Crystal Structure Of Met150gly Afnir With Acetamide Bound" . . . . . 89.36 336 99.70 99.70 0.00e+00 . . . . 17118 2 25 no PDB 2AFN . "Structure Of Alcaligenes Faecalis Nitrite Reductase And A Copper Site Mutant, M150e, That Contains Zinc" . . . . . 91.22 343 100.00 100.00 0.00e+00 . . . . 17118 2 26 no PDB 2B08 . "Reduced Acetamide-Bound M150g Nitrite Reductase From Alcaligenes Faecalis" . . . . . 90.43 340 99.71 99.71 0.00e+00 . . . . 17118 2 27 no PDB 2E86 . "Azide Bound To Copper Containing Nitrite Reductase From A. Faecalis S- 6" . . . . . 89.63 337 100.00 100.00 0.00e+00 . . . . 17118 2 28 no PDB 2FJS . "Crystal Structure Of Anaerobically Reduced Wild Type Nitrite Reductase From A. Faecalis" . . . . . 89.63 337 100.00 100.00 0.00e+00 . . . . 17118 2 29 no PDB 2P80 . "Solution Structure Of The Complex Between Nitrite Reductase And Pseudoazurin From A. Faecalis" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 30 no PDB 2PP7 . "Crystal Structure Of Anaerobically Manipulated Wild Type Oxidized Afnir (acetate Bound)" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 31 no PDB 2PP8 . "Formate Bound To Oxidized Wild Type Afnir" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 32 no PDB 2PP9 . "Nitrate Bound Wild Type Oxidized Afnir" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 33 no PDB 2PPA . "Anaerobically Manipulated Wild Type Oxidized Afnir Bound To Nitrous Oxide" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 34 no PDB 2PPC . "Oxidized Wild Type Afnir Exposed To No (nitrite Bound)" . . . . . 89.63 341 100.00 100.00 0.00e+00 . . . . 17118 2 35 no PDB 2PPD . "Oxidized H145a Mutant Of Afnir Bound To Nitric Oxide" . . . . . 91.22 343 99.71 99.71 0.00e+00 . . . . 17118 2 36 no PDB 2PPE . "Reduced H145a Mutant Of Afnir Exposed To No" . . . . . 91.22 343 99.71 99.71 0.00e+00 . . . . 17118 2 37 no PDB 2PPF . "Reduced Mutant D98n Of Afnir Exposed To Nitric Oxide" . . . . . 89.63 341 99.70 100.00 0.00e+00 . . . . 17118 2 38 no PDB 3H4F . "Met62leu Variant Of Nitrite Reductase From Alcaligenes Faeclis" . . . . . 89.36 336 99.70 100.00 0.00e+00 . . . . 17118 2 39 no PDB 3H4H . "Met94thrPHE312CYS VARIANT OF NITRITE REDUCTASE FROM Alcaligenes Faecalis" . . . . . 89.10 335 99.40 99.40 0.00e+00 . . . . 17118 2 40 no PDB 3H56 . "Met150leuPHE312CYS VARIANT OF NITRITE REDUCTASE FROM Alcaligenes Faecalis" . . . . . 89.36 336 99.40 99.70 0.00e+00 . . . . 17118 2 41 no DBJ BAA02440 . "nitrite reductase [Alcaligenes faecalis]" . . . . . 100.00 376 100.00 100.00 0.00e+00 . . . . 17118 2 42 no DBJ BAH28817 . "nitrite reductase (copper contain type) [Ochrobactrum anthropi]" . . . . . 100.00 376 99.73 99.73 0.00e+00 . . . . 17118 2 43 no GB AAX10149 . "nitrite reductase [Ochrobactrum anthropi]" . . . . . 100.00 376 99.73 100.00 0.00e+00 . . . . 17118 2 44 no GB ABS17079 . "nitrite reductase, copper-containing [Ochrobactrum anthropi ATCC 49188]" . . . . . 100.00 376 99.73 100.00 0.00e+00 . . . . 17118 2 45 no GB AIK41310 . "nitrite reductase, copper-containing [Ochrobactrum anthropi]" . . . . . 100.00 376 99.73 100.00 0.00e+00 . . . . 17118 2 46 no GB EEQ95508 . "nitrite reductase, copper-containing [Ochrobactrum intermedium LMG 3301]" . . . . . 100.00 376 97.34 99.73 0.00e+00 . . . . 17118 2 47 no GB ELT48746 . "nitrite reductase [Ochrobactrum intermedium M86]" . . . . . 100.00 376 97.34 99.73 0.00e+00 . . . . 17118 2 48 no REF WP_006466572 . "nitrite reductase [Ochrobactrum intermedium]" . . . . . 100.00 376 97.34 99.73 0.00e+00 . . . . 17118 2 49 no REF WP_010660614 . "MULTISPECIES: nitrite reductase [Ochrobactrum]" . . . . . 100.00 376 100.00 100.00 0.00e+00 . . . . 17118 2 50 no REF WP_012093660 . "nitrite reductase [Ochrobactrum anthropi]" . . . . . 100.00 376 99.73 100.00 0.00e+00 . . . . 17118 2 51 no REF WP_021584991 . "nitrite reductase [Ochrobactrum sp. EGD-AQ16]" . . . . . 100.00 376 97.07 99.73 0.00e+00 . . . . 17118 2 52 no REF WP_036588193 . "nitrite reductase [Ochrobactrum anthropi]" . . . . . 100.00 376 99.73 99.73 0.00e+00 . . . . 17118 2 53 no SP P38501 . "RecName: Full=Copper-containing nitrite reductase; AltName: Full=Cu-NIR; Flags: Precursor [Alcaligenes faecalis]" . . . . . 100.00 376 100.00 100.00 0.00e+00 . . . . 17118 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 . MET . 17118 2 2 . ALA . 17118 2 3 . GLU . 17118 2 4 . GLN . 17118 2 5 . MET . 17118 2 6 . GLN . 17118 2 7 . ILE . 17118 2 8 . SER . 17118 2 9 . ARG . 17118 2 10 . ARG . 17118 2 11 . THR . 17118 2 12 . ILE . 17118 2 13 . LEU . 17118 2 14 . ALA . 17118 2 15 . GLY . 17118 2 16 . ALA . 17118 2 17 . ALA . 17118 2 18 . LEU . 17118 2 19 . ALA . 17118 2 20 . GLY . 17118 2 21 . ALA . 17118 2 22 . LEU . 17118 2 23 . ALA . 17118 2 24 . PRO . 17118 2 25 . VAL . 17118 2 26 . LEU . 17118 2 27 . ALA . 17118 2 28 . THR . 17118 2 29 . THR . 17118 2 30 . SER . 17118 2 31 . ALA . 17118 2 32 . TRP . 17118 2 33 . GLY . 17118 2 34 . GLN . 17118 2 35 . GLY . 17118 2 36 . ALA . 17118 2 37 . VAL . 17118 2 38 . ARG . 17118 2 39 . LYS . 17118 2 40 . ALA . 17118 2 41 . THR . 17118 2 42 . ALA . 17118 2 43 . ALA . 17118 2 44 . GLU . 17118 2 45 . ILE . 17118 2 46 . ALA . 17118 2 47 . ALA . 17118 2 48 . LEU . 17118 2 49 . PRO . 17118 2 50 . ARG . 17118 2 51 . GLN . 17118 2 52 . LYS . 17118 2 53 . VAL . 17118 2 54 . GLU . 17118 2 55 . LEU . 17118 2 56 . VAL . 17118 2 57 . ASP . 17118 2 58 . PRO . 17118 2 59 . PRO . 17118 2 60 . PHE . 17118 2 61 . VAL . 17118 2 62 . HIS . 17118 2 63 . ALA . 17118 2 64 . HIS . 17118 2 65 . SER . 17118 2 66 . GLN . 17118 2 67 . VAL . 17118 2 68 . ALA . 17118 2 69 . GLU . 17118 2 70 . GLY . 17118 2 71 . GLY . 17118 2 72 . PRO . 17118 2 73 . LYS . 17118 2 74 . VAL . 17118 2 75 . VAL . 17118 2 76 . GLU . 17118 2 77 . PHE . 17118 2 78 . THR . 17118 2 79 . MET . 17118 2 80 . VAL . 17118 2 81 . ILE . 17118 2 82 . GLU . 17118 2 83 . GLU . 17118 2 84 . LYS . 17118 2 85 . LYS . 17118 2 86 . ILE . 17118 2 87 . VAL . 17118 2 88 . ILE . 17118 2 89 . ASP . 17118 2 90 . ASP . 17118 2 91 . ALA . 17118 2 92 . GLY . 17118 2 93 . THR . 17118 2 94 . GLU . 17118 2 95 . VAL . 17118 2 96 . HIS . 17118 2 97 . ALA . 17118 2 98 . MET . 17118 2 99 . ALA . 17118 2 100 . PHE . 17118 2 101 . ASN . 17118 2 102 . GLY . 17118 2 103 . THR . 17118 2 104 . VAL . 17118 2 105 . PRO . 17118 2 106 . GLY . 17118 2 107 . PRO . 17118 2 108 . LEU . 17118 2 109 . MET . 17118 2 110 . VAL . 17118 2 111 . VAL . 17118 2 112 . HIS . 17118 2 113 . GLN . 17118 2 114 . ASP . 17118 2 115 . ASP . 17118 2 116 . TYR . 17118 2 117 . LEU . 17118 2 118 . GLU . 17118 2 119 . LEU . 17118 2 120 . THR . 17118 2 121 . LEU . 17118 2 122 . ILE . 17118 2 123 . ASN . 17118 2 124 . PRO . 17118 2 125 . GLU . 17118 2 126 . THR . 17118 2 127 . ASN . 17118 2 128 . THR . 17118 2 129 . LEU . 17118 2 130 . MET . 17118 2 131 . HIS . 17118 2 132 . ASN . 17118 2 133 . ILE . 17118 2 134 . ASP . 17118 2 135 . PHE . 17118 2 136 . HIS . 17118 2 137 . ALA . 17118 2 138 . ALA . 17118 2 139 . THR . 17118 2 140 . GLY . 17118 2 141 . ALA . 17118 2 142 . LEU . 17118 2 143 . GLY . 17118 2 144 . GLY . 17118 2 145 . GLY . 17118 2 146 . GLY . 17118 2 147 . LEU . 17118 2 148 . THR . 17118 2 149 . GLU . 17118 2 150 . ILE . 17118 2 151 . ASN . 17118 2 152 . PRO . 17118 2 153 . GLY . 17118 2 154 . GLU . 17118 2 155 . LYS . 17118 2 156 . THR . 17118 2 157 . ILE . 17118 2 158 . LEU . 17118 2 159 . ARG . 17118 2 160 . PHE . 17118 2 161 . LYS . 17118 2 162 . ALA . 17118 2 163 . THR . 17118 2 164 . LYS . 17118 2 165 . PRO . 17118 2 166 . GLY . 17118 2 167 . VAL . 17118 2 168 . PHE . 17118 2 169 . VAL . 17118 2 170 . TYR . 17118 2 171 . HIS . 17118 2 172 . CYS . 17118 2 173 . ALA . 17118 2 174 . PRO . 17118 2 175 . PRO . 17118 2 176 . GLY . 17118 2 177 . MET . 17118 2 178 . VAL . 17118 2 179 . PRO . 17118 2 180 . TRP . 17118 2 181 . HIS . 17118 2 182 . VAL . 17118 2 183 . VAL . 17118 2 184 . SER . 17118 2 185 . GLY . 17118 2 186 . MET . 17118 2 187 . ASN . 17118 2 188 . GLY . 17118 2 189 . ALA . 17118 2 190 . ILE . 17118 2 191 . MET . 17118 2 192 . VAL . 17118 2 193 . LEU . 17118 2 194 . PRO . 17118 2 195 . ARG . 17118 2 196 . GLU . 17118 2 197 . GLY . 17118 2 198 . LEU . 17118 2 199 . HIS . 17118 2 200 . ASP . 17118 2 201 . GLY . 17118 2 202 . LYS . 17118 2 203 . GLY . 17118 2 204 . LYS . 17118 2 205 . ALA . 17118 2 206 . LEU . 17118 2 207 . THR . 17118 2 208 . TYR . 17118 2 209 . ASP . 17118 2 210 . LYS . 17118 2 211 . ILE . 17118 2 212 . TYR . 17118 2 213 . TYR . 17118 2 214 . VAL . 17118 2 215 . GLY . 17118 2 216 . GLU . 17118 2 217 . GLN . 17118 2 218 . ASP . 17118 2 219 . PHE . 17118 2 220 . TYR . 17118 2 221 . VAL . 17118 2 222 . PRO . 17118 2 223 . ARG . 17118 2 224 . ASP . 17118 2 225 . GLU . 17118 2 226 . ASN . 17118 2 227 . GLY . 17118 2 228 . LYS . 17118 2 229 . TYR . 17118 2 230 . LYS . 17118 2 231 . LYS . 17118 2 232 . TYR . 17118 2 233 . GLU . 17118 2 234 . ALA . 17118 2 235 . PRO . 17118 2 236 . GLY . 17118 2 237 . ASP . 17118 2 238 . ALA . 17118 2 239 . TYR . 17118 2 240 . GLU . 17118 2 241 . ASP . 17118 2 242 . THR . 17118 2 243 . VAL . 17118 2 244 . LYS . 17118 2 245 . VAL . 17118 2 246 . MET . 17118 2 247 . ARG . 17118 2 248 . THR . 17118 2 249 . LEU . 17118 2 250 . THR . 17118 2 251 . PRO . 17118 2 252 . THR . 17118 2 253 . HIS . 17118 2 254 . VAL . 17118 2 255 . VAL . 17118 2 256 . PHE . 17118 2 257 . ASN . 17118 2 258 . GLY . 17118 2 259 . ALA . 17118 2 260 . VAL . 17118 2 261 . GLY . 17118 2 262 . ALA . 17118 2 263 . LEU . 17118 2 264 . THR . 17118 2 265 . GLY . 17118 2 266 . ASP . 17118 2 267 . LYS . 17118 2 268 . ALA . 17118 2 269 . MET . 17118 2 270 . THR . 17118 2 271 . ALA . 17118 2 272 . ALA . 17118 2 273 . VAL . 17118 2 274 . GLY . 17118 2 275 . GLU . 17118 2 276 . LYS . 17118 2 277 . VAL . 17118 2 278 . LEU . 17118 2 279 . ILE . 17118 2 280 . VAL . 17118 2 281 . HIS . 17118 2 282 . SER . 17118 2 283 . GLN . 17118 2 284 . ALA . 17118 2 285 . ASN . 17118 2 286 . ARG . 17118 2 287 . ASP . 17118 2 288 . THR . 17118 2 289 . ARG . 17118 2 290 . PRO . 17118 2 291 . HIS . 17118 2 292 . LEU . 17118 2 293 . ILE . 17118 2 294 . GLY . 17118 2 295 . GLY . 17118 2 296 . HIS . 17118 2 297 . GLY . 17118 2 298 . ASP . 17118 2 299 . TYR . 17118 2 300 . VAL . 17118 2 301 . TRP . 17118 2 302 . ALA . 17118 2 303 . THR . 17118 2 304 . GLY . 17118 2 305 . LYS . 17118 2 306 . PHE . 17118 2 307 . ASN . 17118 2 308 . THR . 17118 2 309 . PRO . 17118 2 310 . PRO . 17118 2 311 . ASP . 17118 2 312 . VAL . 17118 2 313 . ASP . 17118 2 314 . GLN . 17118 2 315 . GLU . 17118 2 316 . THR . 17118 2 317 . TRP . 17118 2 318 . PHE . 17118 2 319 . ILE . 17118 2 320 . PRO . 17118 2 321 . GLY . 17118 2 322 . GLY . 17118 2 323 . ALA . 17118 2 324 . ALA . 17118 2 325 . GLY . 17118 2 326 . ALA . 17118 2 327 . ALA . 17118 2 328 . PHE . 17118 2 329 . TYR . 17118 2 330 . THR . 17118 2 331 . PHE . 17118 2 332 . GLN . 17118 2 333 . GLN . 17118 2 334 . PRO . 17118 2 335 . GLY . 17118 2 336 . ILE . 17118 2 337 . TYR . 17118 2 338 . ALA . 17118 2 339 . TYR . 17118 2 340 . VAL . 17118 2 341 . ASN . 17118 2 342 . HIS . 17118 2 343 . ASN . 17118 2 344 . LEU . 17118 2 345 . ILE . 17118 2 346 . GLU . 17118 2 347 . ALA . 17118 2 348 . PHE . 17118 2 349 . GLU . 17118 2 350 . LEU . 17118 2 351 . GLY . 17118 2 352 . ALA . 17118 2 353 . ALA . 17118 2 354 . ALA . 17118 2 355 . HIS . 17118 2 356 . PHE . 17118 2 357 . LYS . 17118 2 358 . VAL . 17118 2 359 . THR . 17118 2 360 . GLY . 17118 2 361 . GLU . 17118 2 362 . TRP . 17118 2 363 . ASN . 17118 2 364 . ASP . 17118 2 365 . ASP . 17118 2 366 . LEU . 17118 2 367 . MET . 17118 2 368 . THR . 17118 2 369 . SER . 17118 2 370 . VAL . 17118 2 371 . LEU . 17118 2 372 . ALA . 17118 2 373 . PRO . 17118 2 374 . SER . 17118 2 375 . GLY . 17118 2 376 . THR . 17118 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 . MET 1 1 17118 2 . ALA 2 2 17118 2 . GLU 3 3 17118 2 . GLN 4 4 17118 2 . MET 5 5 17118 2 . GLN 6 6 17118 2 . ILE 7 7 17118 2 . SER 8 8 17118 2 . ARG 9 9 17118 2 . ARG 10 10 17118 2 . THR 11 11 17118 2 . ILE 12 12 17118 2 . LEU 13 13 17118 2 . ALA 14 14 17118 2 . GLY 15 15 17118 2 . ALA 16 16 17118 2 . ALA 17 17 17118 2 . LEU 18 18 17118 2 . ALA 19 19 17118 2 . GLY 20 20 17118 2 . ALA 21 21 17118 2 . LEU 22 22 17118 2 . ALA 23 23 17118 2 . PRO 24 24 17118 2 . VAL 25 25 17118 2 . LEU 26 26 17118 2 . ALA 27 27 17118 2 . THR 28 28 17118 2 . THR 29 29 17118 2 . SER 30 30 17118 2 . ALA 31 31 17118 2 . TRP 32 32 17118 2 . GLY 33 33 17118 2 . GLN 34 34 17118 2 . GLY 35 35 17118 2 . ALA 36 36 17118 2 . VAL 37 37 17118 2 . ARG 38 38 17118 2 . LYS 39 39 17118 2 . ALA 40 40 17118 2 . THR 41 41 17118 2 . ALA 42 42 17118 2 . ALA 43 43 17118 2 . GLU 44 44 17118 2 . ILE 45 45 17118 2 . ALA 46 46 17118 2 . ALA 47 47 17118 2 . LEU 48 48 17118 2 . PRO 49 49 17118 2 . ARG 50 50 17118 2 . GLN 51 51 17118 2 . LYS 52 52 17118 2 . VAL 53 53 17118 2 . GLU 54 54 17118 2 . LEU 55 55 17118 2 . VAL 56 56 17118 2 . ASP 57 57 17118 2 . PRO 58 58 17118 2 . PRO 59 59 17118 2 . PHE 60 60 17118 2 . VAL 61 61 17118 2 . HIS 62 62 17118 2 . ALA 63 63 17118 2 . HIS 64 64 17118 2 . SER 65 65 17118 2 . GLN 66 66 17118 2 . VAL 67 67 17118 2 . ALA 68 68 17118 2 . GLU 69 69 17118 2 . GLY 70 70 17118 2 . GLY 71 71 17118 2 . PRO 72 72 17118 2 . LYS 73 73 17118 2 . VAL 74 74 17118 2 . VAL 75 75 17118 2 . GLU 76 76 17118 2 . PHE 77 77 17118 2 . THR 78 78 17118 2 . MET 79 79 17118 2 . VAL 80 80 17118 2 . ILE 81 81 17118 2 . GLU 82 82 17118 2 . GLU 83 83 17118 2 . LYS 84 84 17118 2 . LYS 85 85 17118 2 . ILE 86 86 17118 2 . VAL 87 87 17118 2 . ILE 88 88 17118 2 . ASP 89 89 17118 2 . ASP 90 90 17118 2 . ALA 91 91 17118 2 . GLY 92 92 17118 2 . THR 93 93 17118 2 . GLU 94 94 17118 2 . VAL 95 95 17118 2 . HIS 96 96 17118 2 . ALA 97 97 17118 2 . MET 98 98 17118 2 . ALA 99 99 17118 2 . PHE 100 100 17118 2 . ASN 101 101 17118 2 . GLY 102 102 17118 2 . THR 103 103 17118 2 . VAL 104 104 17118 2 . PRO 105 105 17118 2 . GLY 106 106 17118 2 . PRO 107 107 17118 2 . LEU 108 108 17118 2 . MET 109 109 17118 2 . VAL 110 110 17118 2 . VAL 111 111 17118 2 . HIS 112 112 17118 2 . GLN 113 113 17118 2 . ASP 114 114 17118 2 . ASP 115 115 17118 2 . TYR 116 116 17118 2 . LEU 117 117 17118 2 . GLU 118 118 17118 2 . LEU 119 119 17118 2 . THR 120 120 17118 2 . LEU 121 121 17118 2 . ILE 122 122 17118 2 . ASN 123 123 17118 2 . PRO 124 124 17118 2 . GLU 125 125 17118 2 . THR 126 126 17118 2 . ASN 127 127 17118 2 . THR 128 128 17118 2 . LEU 129 129 17118 2 . MET 130 130 17118 2 . HIS 131 131 17118 2 . ASN 132 132 17118 2 . ILE 133 133 17118 2 . ASP 134 134 17118 2 . PHE 135 135 17118 2 . HIS 136 136 17118 2 . ALA 137 137 17118 2 . ALA 138 138 17118 2 . THR 139 139 17118 2 . GLY 140 140 17118 2 . ALA 141 141 17118 2 . LEU 142 142 17118 2 . GLY 143 143 17118 2 . GLY 144 144 17118 2 . GLY 145 145 17118 2 . GLY 146 146 17118 2 . LEU 147 147 17118 2 . THR 148 148 17118 2 . GLU 149 149 17118 2 . ILE 150 150 17118 2 . ASN 151 151 17118 2 . PRO 152 152 17118 2 . GLY 153 153 17118 2 . GLU 154 154 17118 2 . LYS 155 155 17118 2 . THR 156 156 17118 2 . ILE 157 157 17118 2 . LEU 158 158 17118 2 . ARG 159 159 17118 2 . PHE 160 160 17118 2 . LYS 161 161 17118 2 . ALA 162 162 17118 2 . THR 163 163 17118 2 . LYS 164 164 17118 2 . PRO 165 165 17118 2 . GLY 166 166 17118 2 . VAL 167 167 17118 2 . PHE 168 168 17118 2 . VAL 169 169 17118 2 . TYR 170 170 17118 2 . HIS 171 171 17118 2 . CYS 172 172 17118 2 . ALA 173 173 17118 2 . PRO 174 174 17118 2 . PRO 175 175 17118 2 . GLY 176 176 17118 2 . MET 177 177 17118 2 . VAL 178 178 17118 2 . PRO 179 179 17118 2 . TRP 180 180 17118 2 . HIS 181 181 17118 2 . VAL 182 182 17118 2 . VAL 183 183 17118 2 . SER 184 184 17118 2 . GLY 185 185 17118 2 . MET 186 186 17118 2 . ASN 187 187 17118 2 . GLY 188 188 17118 2 . ALA 189 189 17118 2 . ILE 190 190 17118 2 . MET 191 191 17118 2 . VAL 192 192 17118 2 . LEU 193 193 17118 2 . PRO 194 194 17118 2 . ARG 195 195 17118 2 . GLU 196 196 17118 2 . GLY 197 197 17118 2 . LEU 198 198 17118 2 . HIS 199 199 17118 2 . ASP 200 200 17118 2 . GLY 201 201 17118 2 . LYS 202 202 17118 2 . GLY 203 203 17118 2 . LYS 204 204 17118 2 . ALA 205 205 17118 2 . LEU 206 206 17118 2 . THR 207 207 17118 2 . TYR 208 208 17118 2 . ASP 209 209 17118 2 . LYS 210 210 17118 2 . ILE 211 211 17118 2 . TYR 212 212 17118 2 . TYR 213 213 17118 2 . VAL 214 214 17118 2 . GLY 215 215 17118 2 . GLU 216 216 17118 2 . GLN 217 217 17118 2 . ASP 218 218 17118 2 . PHE 219 219 17118 2 . TYR 220 220 17118 2 . VAL 221 221 17118 2 . PRO 222 222 17118 2 . ARG 223 223 17118 2 . ASP 224 224 17118 2 . GLU 225 225 17118 2 . ASN 226 226 17118 2 . GLY 227 227 17118 2 . LYS 228 228 17118 2 . TYR 229 229 17118 2 . LYS 230 230 17118 2 . LYS 231 231 17118 2 . TYR 232 232 17118 2 . GLU 233 233 17118 2 . ALA 234 234 17118 2 . PRO 235 235 17118 2 . GLY 236 236 17118 2 . ASP 237 237 17118 2 . ALA 238 238 17118 2 . TYR 239 239 17118 2 . GLU 240 240 17118 2 . ASP 241 241 17118 2 . THR 242 242 17118 2 . VAL 243 243 17118 2 . LYS 244 244 17118 2 . VAL 245 245 17118 2 . MET 246 246 17118 2 . ARG 247 247 17118 2 . THR 248 248 17118 2 . LEU 249 249 17118 2 . THR 250 250 17118 2 . PRO 251 251 17118 2 . THR 252 252 17118 2 . HIS 253 253 17118 2 . VAL 254 254 17118 2 . VAL 255 255 17118 2 . PHE 256 256 17118 2 . ASN 257 257 17118 2 . GLY 258 258 17118 2 . ALA 259 259 17118 2 . VAL 260 260 17118 2 . GLY 261 261 17118 2 . ALA 262 262 17118 2 . LEU 263 263 17118 2 . THR 264 264 17118 2 . GLY 265 265 17118 2 . ASP 266 266 17118 2 . LYS 267 267 17118 2 . ALA 268 268 17118 2 . MET 269 269 17118 2 . THR 270 270 17118 2 . ALA 271 271 17118 2 . ALA 272 272 17118 2 . VAL 273 273 17118 2 . GLY 274 274 17118 2 . GLU 275 275 17118 2 . LYS 276 276 17118 2 . VAL 277 277 17118 2 . LEU 278 278 17118 2 . ILE 279 279 17118 2 . VAL 280 280 17118 2 . HIS 281 281 17118 2 . SER 282 282 17118 2 . GLN 283 283 17118 2 . ALA 284 284 17118 2 . ASN 285 285 17118 2 . ARG 286 286 17118 2 . ASP 287 287 17118 2 . THR 288 288 17118 2 . ARG 289 289 17118 2 . PRO 290 290 17118 2 . HIS 291 291 17118 2 . LEU 292 292 17118 2 . ILE 293 293 17118 2 . GLY 294 294 17118 2 . GLY 295 295 17118 2 . HIS 296 296 17118 2 . GLY 297 297 17118 2 . ASP 298 298 17118 2 . TYR 299 299 17118 2 . VAL 300 300 17118 2 . TRP 301 301 17118 2 . ALA 302 302 17118 2 . THR 303 303 17118 2 . GLY 304 304 17118 2 . LYS 305 305 17118 2 . PHE 306 306 17118 2 . ASN 307 307 17118 2 . THR 308 308 17118 2 . PRO 309 309 17118 2 . PRO 310 310 17118 2 . ASP 311 311 17118 2 . VAL 312 312 17118 2 . ASP 313 313 17118 2 . GLN 314 314 17118 2 . GLU 315 315 17118 2 . THR 316 316 17118 2 . TRP 317 317 17118 2 . PHE 318 318 17118 2 . ILE 319 319 17118 2 . PRO 320 320 17118 2 . GLY 321 321 17118 2 . GLY 322 322 17118 2 . ALA 323 323 17118 2 . ALA 324 324 17118 2 . GLY 325 325 17118 2 . ALA 326 326 17118 2 . ALA 327 327 17118 2 . PHE 328 328 17118 2 . TYR 329 329 17118 2 . THR 330 330 17118 2 . PHE 331 331 17118 2 . GLN 332 332 17118 2 . GLN 333 333 17118 2 . PRO 334 334 17118 2 . GLY 335 335 17118 2 . ILE 336 336 17118 2 . TYR 337 337 17118 2 . ALA 338 338 17118 2 . TYR 339 339 17118 2 . VAL 340 340 17118 2 . ASN 341 341 17118 2 . HIS 342 342 17118 2 . ASN 343 343 17118 2 . LEU 344 344 17118 2 . ILE 345 345 17118 2 . GLU 346 346 17118 2 . ALA 347 347 17118 2 . PHE 348 348 17118 2 . GLU 349 349 17118 2 . LEU 350 350 17118 2 . GLY 351 351 17118 2 . ALA 352 352 17118 2 . ALA 353 353 17118 2 . ALA 354 354 17118 2 . HIS 355 355 17118 2 . PHE 356 356 17118 2 . LYS 357 357 17118 2 . VAL 358 358 17118 2 . THR 359 359 17118 2 . GLY 360 360 17118 2 . GLU 361 361 17118 2 . TRP 362 362 17118 2 . ASN 363 363 17118 2 . ASP 364 364 17118 2 . ASP 365 365 17118 2 . LEU 366 366 17118 2 . MET 367 367 17118 2 . THR 368 368 17118 2 . SER 369 369 17118 2 . VAL 370 370 17118 2 . LEU 371 371 17118 2 . ALA 372 372 17118 2 . PRO 373 373 17118 2 . SER 374 374 17118 2 . GLY 375 375 17118 2 . THR 376 376 17118 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17118 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _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 . 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 . ZN . 17118 3 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 17118 _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 1 $PAZ . 511 organism . 'Alcaligenes faecalis' 'Alcaligenes faecalis' . . Bacteria . Alcaligenes faecalis . . . . . . . . . . . . . . . . . . . . . 17118 1 2 2 $NiR . 511 organism . 'Alcaligenes faecalis' 'Alcaligenes faecalis' . . Bacteria . Alcaligenes faecalis . . . . . . . . . . . . . . . . . . . . . 17118 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 17118 _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 $PAZ . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET28a . . . . . . 17118 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17118 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 12:37:35 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 17118 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 17118 ZN [Zn++] SMILES CACTVS 3.341 17118 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17118 ZN [Zn+2] SMILES ACDLabs 10.04 17118 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17118 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17118 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 17118 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17118 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17118 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17118 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'ZN-PAZ complex present; 1-3 mM stock concentration was titrated into solution in microliter aliquots' _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 PAZ '[U-15N; U-2H]' . . 1 $PAZ . . 250 . . uM . . . . 17118 1 2 Zinc 'natural abundance' . . 3 $ZN . . 250 . . mM . . . . 17118 1 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 17118 1 4 NiR 'natural abundance' . . 2 $NiR . . . 1 3 mM . . . . 17118 1 5 H20 'natural abundance' . . . . . . 94 . . % . . . . 17118 1 6 D20 'natural abundance' . . . . . . 6 . . % . . . . 17118 1 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 17118 _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 'ionic strength' 20 . mM 17118 1 pH 6.5 . pH 17118 1 pressure ambient . atm 17118 1 temperature 298 . K 17118 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 17118 _Software.ID 1 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Boucher . . 17118 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17118 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 17118 _Software.ID 2 _Software.Name ANSIG _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 17118 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17118 2 stop_ save_ save_OriginPro _Software.Sf_category software _Software.Sf_framecode OriginPro _Software.Entry_ID 17118 _Software.ID 3 _Software.Name OriginPro _Software.Version 7.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(OriginLab Corp., Northampton, MA)' . . 17118 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17118 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 17118 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 17118 _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 DMX . 600 . . . 17118 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 17118 _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 '15N-1H TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17118 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 17118 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '15N-1H TROSY' 1 $sample_1 isotropic 17118 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $AZARA . . 17118 1 2 $ANSIG . . 17118 1 3 $OriginPro . . 17118 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 . . . . . . koff . 600 . . s-1 . . . . . 17118 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 17118 _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 '15N-1H TROSY' 1 $sample_1 isotropic 17118 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 $AZARA . . 17118 1 2 $ANSIG . . 17118 1 3 $OriginPro . . 17118 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 . 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 64 8 uM 17118 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 PAZ 1 $PAZ 17118 1 1 1 2 NiR 2 $NiR 17118 1 1 1 3 ZN 3 $ZN 17118 1 stop_ save_