data_17097 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17097 _Entry.Title ; Electrochemical and NMR spectroscopic studies of distal pocket mutants of nitrophorin 2: Stablility, structure, and dynamics of axial ligand complexes ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-02 _Entry.Accession_date 2010-08-02 _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 Tatjana Shokhireva . K.H. . 17097 2 Robert Berry . E. . 17097 3 Elizabeth Uno . . . 17097 4 Celia Balfour . A. . 17097 5 Hongjun Zhang . . . 17097 6 F. Walker . A. . 17097 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 17097 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'kinetic rates' 2 17097 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 2010-08-02 original author . 17097 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17097 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12642672 _Citation.Full_citation . _Citation.Title 'Electrochemical and NMR spectroscopic studies of distal pocket mutants of nitrophorin 2: Stability, structure, and dynamics of acial ligand complexes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 100 _Citation.Journal_issue 7 _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 3778 _Citation.Page_last 3783 _Citation.Year 2003 _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 Tatjana Shokhireva . K.H. . 17097 1 2 Robert Berry . E. . 17097 1 3 Elizabeth Uno . . . 17097 1 4 Celia Balfour . A. . 17097 1 5 Hongjun Zhang . . . 17097 1 6 F. Walker . A. . 17097 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17097 _Assembly.ID 1 _Assembly.Name 'NP2(L122V0)/IMD 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 NP2(L122V) 1 $NP2(L122V) A . yes native no no . . . 17097 1 2 IMD 2 $IMD A . yes native no no . . . 17097 1 3 2-METHYLIMIDAZOLE 3 $2MZ B . no native no no . . . 17097 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NP2(L122V) _Entity.Sf_category entity _Entity.Sf_framecode NP2(L122V) _Entity.Entry_ID 17097 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NP2(L122V) _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 ; DCSTNISPKQGLDKAKYFSG KWYVTHFLDKDPQVTDQYCS SFTPRESDGTVKEALYHYNA NKKTSFYNIGEGKLESSGLQ YTAKYKTVDKKKAVLKEADE KNSYTLTVLEADDSSALVHI CVREGSKDLGDLYTVLTHQK DAEPSAKVKSAVTQAGLQLS QFVGTKDLGCQYDDQFTSL ; _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 179 _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 L122V _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 1EUO . "Crystal Structure Of Nitrophorin 2 (Prolixin-S)" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 2 no PDB 1PEE . "Crystal Structure Of Nitrophorin 2 Complex With Imidazole" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 3 no PDB 1PM1 . "Crystal Structure Of Nitrophorin 2 L122vL132V MUTANT Complex With Imidazole" . . . . . 100.00 180 99.44 100.00 6.53e-126 . . . . 17097 1 4 no PDB 1T68 . "Crystal Structure Of Nitrophorin 2 Complex With No" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 5 no PDB 2A3F . "Crystal Structure Of Nitrophorin 2 Aqua Complex" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 6 no PDB 2ACP . "Crystal Structure Of Nitrophorin 2 Aqua Complex" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 7 no PDB 2AH7 . "Crystal Structure Of Nitrophorin 2 Aqua Complex" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 8 no PDB 2AL0 . "Crystal Structure Of Nitrophorin 2 Ferrous Aqua Complex" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 9 no PDB 2ALL . "Crystal Structure Of L122vL132V MUTANT OF NITROPHORIN 2" . . . . . 100.00 180 99.44 100.00 6.53e-126 . . . . 17097 1 10 no PDB 2AMM . "Crystal Structure Of L122vL132V MUTANT OF NITROPHORIN 2" . . . . . 100.00 180 99.44 100.00 6.53e-126 . . . . 17097 1 11 no PDB 2ASN . "Crystal Structure Of D1a Mutant Of Nitrophorin 2 Complexed With Imidazole" . . . . . 99.44 179 99.44 100.00 3.96e-125 . . . . 17097 1 12 no PDB 2EU7 . "Crystal Structure Of D1a Mutant Of Nitrophorin 2 Complexed With Ammonia" . . . . . 99.44 179 99.44 100.00 3.96e-125 . . . . 17097 1 13 no PDB 2GTF . "Crystal Structure Of Nitrophorin 2 Complex With Pyrimidine" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 14 no PDB 2HYS . "Crystal Structure Of Nitrophorin 2 Complexed With Cyanide" . . . . . 100.00 180 99.44 100.00 6.67e-126 . . . . 17097 1 15 no GB AAB09588 . "salivary nitrophorin 2 [Rhodnius prolixus]" . . . . . 100.00 202 99.44 100.00 5.73e-126 . . . . 17097 1 16 no GB AAB41587 . "prolixin-S [Rhodnius prolixus]" . . . . . 100.00 202 99.44 100.00 5.73e-126 . . . . 17097 1 17 no SP Q26241 . "RecName: Full=Nitrophorin-2; Short=NP2; AltName: Full=Prolixin-S; Flags: Precursor" . . . . . 100.00 202 99.44 100.00 5.73e-126 . . . . 17097 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 . ASP . 17097 1 2 . CYS . 17097 1 3 . SER . 17097 1 4 . THR . 17097 1 5 . ASN . 17097 1 6 . ILE . 17097 1 7 . SER . 17097 1 8 . PRO . 17097 1 9 . LYS . 17097 1 10 . GLN . 17097 1 11 . GLY . 17097 1 12 . LEU . 17097 1 13 . ASP . 17097 1 14 . LYS . 17097 1 15 . ALA . 17097 1 16 . LYS . 17097 1 17 . TYR . 17097 1 18 . PHE . 17097 1 19 . SER . 17097 1 20 . GLY . 17097 1 21 . LYS . 17097 1 22 . TRP . 17097 1 23 . TYR . 17097 1 24 . VAL . 17097 1 25 . THR . 17097 1 26 . HIS . 17097 1 27 . PHE . 17097 1 28 . LEU . 17097 1 29 . ASP . 17097 1 30 . LYS . 17097 1 31 . ASP . 17097 1 32 . PRO . 17097 1 33 . GLN . 17097 1 34 . VAL . 17097 1 35 . THR . 17097 1 36 . ASP . 17097 1 37 . GLN . 17097 1 38 . TYR . 17097 1 39 . CYS . 17097 1 40 . SER . 17097 1 41 . SER . 17097 1 42 . PHE . 17097 1 43 . THR . 17097 1 44 . PRO . 17097 1 45 . ARG . 17097 1 46 . GLU . 17097 1 47 . SER . 17097 1 48 . ASP . 17097 1 49 . GLY . 17097 1 50 . THR . 17097 1 51 . VAL . 17097 1 52 . LYS . 17097 1 53 . GLU . 17097 1 54 . ALA . 17097 1 55 . LEU . 17097 1 56 . TYR . 17097 1 57 . HIS . 17097 1 58 . TYR . 17097 1 59 . ASN . 17097 1 60 . ALA . 17097 1 61 . ASN . 17097 1 62 . LYS . 17097 1 63 . LYS . 17097 1 64 . THR . 17097 1 65 . SER . 17097 1 66 . PHE . 17097 1 67 . TYR . 17097 1 68 . ASN . 17097 1 69 . ILE . 17097 1 70 . GLY . 17097 1 71 . GLU . 17097 1 72 . GLY . 17097 1 73 . LYS . 17097 1 74 . LEU . 17097 1 75 . GLU . 17097 1 76 . SER . 17097 1 77 . SER . 17097 1 78 . GLY . 17097 1 79 . LEU . 17097 1 80 . GLN . 17097 1 81 . TYR . 17097 1 82 . THR . 17097 1 83 . ALA . 17097 1 84 . LYS . 17097 1 85 . TYR . 17097 1 86 . LYS . 17097 1 87 . THR . 17097 1 88 . VAL . 17097 1 89 . ASP . 17097 1 90 . LYS . 17097 1 91 . LYS . 17097 1 92 . LYS . 17097 1 93 . ALA . 17097 1 94 . VAL . 17097 1 95 . LEU . 17097 1 96 . LYS . 17097 1 97 . GLU . 17097 1 98 . ALA . 17097 1 99 . ASP . 17097 1 100 . GLU . 17097 1 101 . LYS . 17097 1 102 . ASN . 17097 1 103 . SER . 17097 1 104 . TYR . 17097 1 105 . THR . 17097 1 106 . LEU . 17097 1 107 . THR . 17097 1 108 . VAL . 17097 1 109 . LEU . 17097 1 110 . GLU . 17097 1 111 . ALA . 17097 1 112 . ASP . 17097 1 113 . ASP . 17097 1 114 . SER . 17097 1 115 . SER . 17097 1 116 . ALA . 17097 1 117 . LEU . 17097 1 118 . VAL . 17097 1 119 . HIS . 17097 1 120 . ILE . 17097 1 121 . CYS . 17097 1 122 . VAL . 17097 1 123 . ARG . 17097 1 124 . GLU . 17097 1 125 . GLY . 17097 1 126 . SER . 17097 1 127 . LYS . 17097 1 128 . ASP . 17097 1 129 . LEU . 17097 1 130 . GLY . 17097 1 131 . ASP . 17097 1 132 . LEU . 17097 1 133 . TYR . 17097 1 134 . THR . 17097 1 135 . VAL . 17097 1 136 . LEU . 17097 1 137 . THR . 17097 1 138 . HIS . 17097 1 139 . GLN . 17097 1 140 . LYS . 17097 1 141 . ASP . 17097 1 142 . ALA . 17097 1 143 . GLU . 17097 1 144 . PRO . 17097 1 145 . SER . 17097 1 146 . ALA . 17097 1 147 . LYS . 17097 1 148 . VAL . 17097 1 149 . LYS . 17097 1 150 . SER . 17097 1 151 . ALA . 17097 1 152 . VAL . 17097 1 153 . THR . 17097 1 154 . GLN . 17097 1 155 . ALA . 17097 1 156 . GLY . 17097 1 157 . LEU . 17097 1 158 . GLN . 17097 1 159 . LEU . 17097 1 160 . SER . 17097 1 161 . GLN . 17097 1 162 . PHE . 17097 1 163 . VAL . 17097 1 164 . GLY . 17097 1 165 . THR . 17097 1 166 . LYS . 17097 1 167 . ASP . 17097 1 168 . LEU . 17097 1 169 . GLY . 17097 1 170 . CYS . 17097 1 171 . GLN . 17097 1 172 . TYR . 17097 1 173 . ASP . 17097 1 174 . ASP . 17097 1 175 . GLN . 17097 1 176 . PHE . 17097 1 177 . THR . 17097 1 178 . SER . 17097 1 179 . LEU . 17097 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 . ASP 1 1 17097 1 . CYS 2 2 17097 1 . SER 3 3 17097 1 . THR 4 4 17097 1 . ASN 5 5 17097 1 . ILE 6 6 17097 1 . SER 7 7 17097 1 . PRO 8 8 17097 1 . LYS 9 9 17097 1 . GLN 10 10 17097 1 . GLY 11 11 17097 1 . LEU 12 12 17097 1 . ASP 13 13 17097 1 . LYS 14 14 17097 1 . ALA 15 15 17097 1 . LYS 16 16 17097 1 . TYR 17 17 17097 1 . PHE 18 18 17097 1 . SER 19 19 17097 1 . GLY 20 20 17097 1 . LYS 21 21 17097 1 . TRP 22 22 17097 1 . TYR 23 23 17097 1 . VAL 24 24 17097 1 . THR 25 25 17097 1 . HIS 26 26 17097 1 . PHE 27 27 17097 1 . LEU 28 28 17097 1 . ASP 29 29 17097 1 . LYS 30 30 17097 1 . ASP 31 31 17097 1 . PRO 32 32 17097 1 . GLN 33 33 17097 1 . VAL 34 34 17097 1 . THR 35 35 17097 1 . ASP 36 36 17097 1 . GLN 37 37 17097 1 . TYR 38 38 17097 1 . CYS 39 39 17097 1 . SER 40 40 17097 1 . SER 41 41 17097 1 . PHE 42 42 17097 1 . THR 43 43 17097 1 . PRO 44 44 17097 1 . ARG 45 45 17097 1 . GLU 46 46 17097 1 . SER 47 47 17097 1 . ASP 48 48 17097 1 . GLY 49 49 17097 1 . THR 50 50 17097 1 . VAL 51 51 17097 1 . LYS 52 52 17097 1 . GLU 53 53 17097 1 . ALA 54 54 17097 1 . LEU 55 55 17097 1 . TYR 56 56 17097 1 . HIS 57 57 17097 1 . TYR 58 58 17097 1 . ASN 59 59 17097 1 . ALA 60 60 17097 1 . ASN 61 61 17097 1 . LYS 62 62 17097 1 . LYS 63 63 17097 1 . THR 64 64 17097 1 . SER 65 65 17097 1 . PHE 66 66 17097 1 . TYR 67 67 17097 1 . ASN 68 68 17097 1 . ILE 69 69 17097 1 . GLY 70 70 17097 1 . GLU 71 71 17097 1 . GLY 72 72 17097 1 . LYS 73 73 17097 1 . LEU 74 74 17097 1 . GLU 75 75 17097 1 . SER 76 76 17097 1 . SER 77 77 17097 1 . GLY 78 78 17097 1 . LEU 79 79 17097 1 . GLN 80 80 17097 1 . TYR 81 81 17097 1 . THR 82 82 17097 1 . ALA 83 83 17097 1 . LYS 84 84 17097 1 . TYR 85 85 17097 1 . LYS 86 86 17097 1 . THR 87 87 17097 1 . VAL 88 88 17097 1 . ASP 89 89 17097 1 . LYS 90 90 17097 1 . LYS 91 91 17097 1 . LYS 92 92 17097 1 . ALA 93 93 17097 1 . VAL 94 94 17097 1 . LEU 95 95 17097 1 . LYS 96 96 17097 1 . GLU 97 97 17097 1 . ALA 98 98 17097 1 . ASP 99 99 17097 1 . GLU 100 100 17097 1 . LYS 101 101 17097 1 . ASN 102 102 17097 1 . SER 103 103 17097 1 . TYR 104 104 17097 1 . THR 105 105 17097 1 . LEU 106 106 17097 1 . THR 107 107 17097 1 . VAL 108 108 17097 1 . LEU 109 109 17097 1 . GLU 110 110 17097 1 . ALA 111 111 17097 1 . ASP 112 112 17097 1 . ASP 113 113 17097 1 . SER 114 114 17097 1 . SER 115 115 17097 1 . ALA 116 116 17097 1 . LEU 117 117 17097 1 . VAL 118 118 17097 1 . HIS 119 119 17097 1 . ILE 120 120 17097 1 . CYS 121 121 17097 1 . VAL 122 122 17097 1 . ARG 123 123 17097 1 . GLU 124 124 17097 1 . GLY 125 125 17097 1 . SER 126 126 17097 1 . LYS 127 127 17097 1 . ASP 128 128 17097 1 . LEU 129 129 17097 1 . GLY 130 130 17097 1 . ASP 131 131 17097 1 . LEU 132 132 17097 1 . TYR 133 133 17097 1 . THR 134 134 17097 1 . VAL 135 135 17097 1 . LEU 136 136 17097 1 . THR 137 137 17097 1 . HIS 138 138 17097 1 . GLN 139 139 17097 1 . LYS 140 140 17097 1 . ASP 141 141 17097 1 . ALA 142 142 17097 1 . GLU 143 143 17097 1 . PRO 144 144 17097 1 . SER 145 145 17097 1 . ALA 146 146 17097 1 . LYS 147 147 17097 1 . VAL 148 148 17097 1 . LYS 149 149 17097 1 . SER 150 150 17097 1 . ALA 151 151 17097 1 . VAL 152 152 17097 1 . THR 153 153 17097 1 . GLN 154 154 17097 1 . ALA 155 155 17097 1 . GLY 156 156 17097 1 . LEU 157 157 17097 1 . GLN 158 158 17097 1 . LEU 159 159 17097 1 . SER 160 160 17097 1 . GLN 161 161 17097 1 . PHE 162 162 17097 1 . VAL 163 163 17097 1 . GLY 164 164 17097 1 . THR 165 165 17097 1 . LYS 166 166 17097 1 . ASP 167 167 17097 1 . LEU 168 168 17097 1 . GLY 169 169 17097 1 . CYS 170 170 17097 1 . GLN 171 171 17097 1 . TYR 172 172 17097 1 . ASP 173 173 17097 1 . ASP 174 174 17097 1 . GLN 175 175 17097 1 . PHE 176 176 17097 1 . THR 177 177 17097 1 . SER 178 178 17097 1 . LEU 179 179 17097 1 stop_ save_ save_IMD _Entity.Sf_category entity _Entity.Sf_framecode IMD _Entity.Entry_ID 17097 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name IMD _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 IMD _Entity.Nonpolymer_comp_label $chem_comp_IMD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . 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 . IMD . 17097 2 stop_ save_ save_2MZ _Entity.Sf_category entity _Entity.Sf_framecode 2MZ _Entity.Entry_ID 17097 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name 2MZ _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 2MZ _Entity.Nonpolymer_comp_label $chem_comp_2MZ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . 2MZ . 17097 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 17097 _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 $NP2(L122V) . 13249 organism . 'Rhodnius prolixus' 'Rhodnius prolixus' . . Eukaryota Metazoa Rhodnius prolixus . . . . . . . . . . . . . . . . . . . . . 17097 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 17097 _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 $NP2(L122V) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . na . . . . . . 17097 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IMD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IMD _Chem_comp.Entry_ID 17097 _Chem_comp.ID IMD _Chem_comp.Provenance . _Chem_comp.Name IMIDAZOLE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code IMD _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IMD _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 1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C3 H5 N2' _Chem_comp.Formula_weight 69.085 _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 1MUN _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 Tue Jun 9 14:42:19 2009 ; _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 c1c[nH+]cn1 SMILES ACDLabs 10.04 17097 IMD c1c[nH+]c[nH]1 SMILES 'OpenEye OEToolkits' 1.5.0 17097 IMD c1c[nH+]c[nH]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17097 IMD InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1 InChI InChI 1.02b 17097 IMD [nH]1cc[nH+]c1 SMILES CACTVS 3.341 17097 IMD [nH]1cc[nH+]c1 SMILES_CANONICAL CACTVS 3.341 17097 IMD RAXXELZNTBOGNW-APSIDXPICG InChIKey InChI 1.02b 17097 IMD 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 1H-imidazol-3-ium 'SYSTEMATIC NAME' ACDLabs 10.04 17097 IMD 3H-imidazol-1-ium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17097 IMD 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 C2 . C2 . . C . . N 0 . . . . . . . . . . -14.402 . -12.521 . -0.720 . 0.000 -1.111 0.003 . . 17097 IMD C4 . C4 . . C . . N 0 . . . . . . . . . . -14.662 . -12.804 . 1.475 . -0.674 0.947 0.001 . . 17097 IMD C5 . C5 . . C . . N 0 . . . . . . . . . . -13.709 . -13.664 . 1.031 . 0.674 0.947 0.001 . . 17097 IMD H2 . H2 . . H . . N 0 . . . . . . . . . . -14.508 . -12.116 . -1.740 . 0.000 -2.191 0.002 . . 17097 IMD H4 . H4 . . H . . N 0 . . . . . . . . . . -15.018 . -12.672 . 2.510 . -1.314 1.817 0.002 . . 17097 IMD H5 . H5 . . H . . N 0 . . . . . . . . . . -13.154 . -14.375 . 1.666 . 1.314 1.817 0.002 . . 17097 IMD HN1 . HN1 . . H . . N 0 . . . . . . . . . . -12.943 . -13.983 . -0.976 . 1.996 -0.649 -0.002 . . 17097 IMD HN3 . HN3 . . H . . N 0 . . . . . . . . . . -15.823 . -11.438 . 0.364 . -1.996 -0.649 -0.002 . . 17097 IMD N1 . N1 . . N . . N 0 . . . . . . . . . . -13.567 . -13.484 . -0.342 . 1.076 -0.341 -0.002 . . 17097 IMD N3 . N3 . . N . . N 1 . . . . . . . . . . -15.083 . -12.140 . 0.372 . -1.076 -0.341 -0.002 . . 17097 IMD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 . . 1 . 17097 IMD 2 . SING N1 C5 . . 2 . 17097 IMD 3 . SING N1 HN1 . . 3 . 17097 IMD 4 . DOUB C2 N3 . . 4 . 17097 IMD 5 . SING C2 H2 . . 5 . 17097 IMD 6 . SING N3 C4 . . 6 . 17097 IMD 7 . SING N3 HN3 . . 7 . 17097 IMD 8 . DOUB C4 C5 . . 8 . 17097 IMD 9 . SING C4 H4 . . 9 . 17097 IMD 10 . SING C5 H5 . . 10 . 17097 IMD stop_ save_ save_chem_comp_2MZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2MZ _Chem_comp.Entry_ID 17097 _Chem_comp.ID 2MZ _Chem_comp.Provenance . _Chem_comp.Name 2-METHYLIMIDAZOLE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 2MZ _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2MZ _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 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C4 H6 N2' _Chem_comp.Formula_weight 82.104 _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 1AEU _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 Tue Jun 9 12:11:01 2009 ; _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 Cc1[nH]ccn1 SMILES CACTVS 3.341 17097 2MZ Cc1[nH]ccn1 SMILES 'OpenEye OEToolkits' 1.5.0 17097 2MZ Cc1[nH]ccn1 SMILES_CANONICAL CACTVS 3.341 17097 2MZ Cc1[nH]ccn1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17097 2MZ InChI=1/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)/f/h5H InChI InChI 1.02b 17097 2MZ LXBGSDVWAMZHDD-JSWHHWTPCT InChIKey InChI 1.02b 17097 2MZ n1ccnc1C SMILES ACDLabs 10.04 17097 2MZ 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 2-methyl-1H-imidazole 'SYSTEMATIC NAME' ACDLabs 10.04 17097 2MZ 2-methyl-1H-imidazole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17097 2MZ 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 C2 . C2 . . C . . N 0 . . . . . . . . . . -10.671 . 52.995 . 110.477 . -0.027 0.001 0.657 . . 17097 2MZ C4 . C4 . . C . . N 0 . . . . . . . . . . -9.817 . 54.256 . 112.128 . -0.711 0.001 -1.389 . . 17097 2MZ C5 . C5 . . C . . N 0 . . . . . . . . . . -8.934 . 53.254 . 111.877 . 0.635 -0.000 -1.428 . . 17097 2MZ C6 . C6 . . C . . N 0 . . . . . . . . . . -11.588 . 52.446 . 109.442 . -0.025 0.000 2.164 . . 17097 2MZ H4 . H4 . . H . . N 0 . . . . . . . . . . -9.698 . 55.051 . 112.883 . -1.371 0.003 -2.244 . . 17097 2MZ H5 . H5 . . H . . N 0 . . . . . . . . . . -7.972 . 53.092 . 112.392 . 1.253 -0.000 -2.314 . . 17097 2MZ H61 . H61 . . H . . N 0 . . . . . . . . . . -12.573 . 52.862 . 109.126 . -0.023 1.028 2.528 . . 17097 2MZ H62 . H62 . . H . . N 0 . . . . . . . . . . -10.981 . 52.352 . 108.511 . -0.916 -0.511 2.528 . . 17097 2MZ H63 . H63 . . H . . N 0 . . . . . . . . . . -11.780 . 51.386 . 109.732 . 0.863 -0.515 2.526 . . 17097 2MZ HN1 . HN1 . . H . . N 0 . . . . . . . . . . -9.065 . 51.663 . 110.436 . 1.992 -0.002 0.167 . . 17097 2MZ N1 . N1 . . N . . N 0 . . . . . . . . . . -9.484 . 52.493 . 110.857 . 1.069 -0.000 -0.130 . . 17097 2MZ N3 . N3 . . N . . N 0 . . . . . . . . . . -10.876 . 54.073 . 111.253 . -1.088 -0.002 -0.102 . . 17097 2MZ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 . . 1 . 17097 2MZ 2 . SING N1 C5 . . 2 . 17097 2MZ 3 . SING N1 HN1 . . 3 . 17097 2MZ 4 . DOUB C2 N3 . . 4 . 17097 2MZ 5 . SING C2 C6 . . 5 . 17097 2MZ 6 . SING N3 C4 . . 6 . 17097 2MZ 7 . DOUB C4 C5 . . 7 . 17097 2MZ 8 . SING C4 H4 . . 8 . 17097 2MZ 9 . SING C5 H5 . . 9 . 17097 2MZ 10 . SING C6 H61 . . 10 . 17097 2MZ 11 . SING C6 H62 . . 11 . 17097 2MZ 12 . SING C6 H63 . . 12 . 17097 2MZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17097 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 NP2 'natural abundance' . . 1 $NP2(L122V) . . . 3 6 mM . . . . 17097 1 2 'phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 17097 1 3 IMD 'natural abundance' . . 2 $IMD . . titrated . . mM . . . . 17097 1 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17097 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17097 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 NP2 'natural abundance' . . 1 $NP2(L122V) . . . 3 6 mM . . . . 17097 2 2 'phosphate buffer' 'natural abundance' . . . . . . 30 . . mM . . . . 17097 2 3 2MZ 'natural abundance' . . 3 $2MZ . . 1 . . M . . . . 17097 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17097 2 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 17097 _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 7.0 . pH 17097 1 pressure 1 . atm 17097 1 temperature 296.65 13.5 K 17097 1 stop_ save_ ############################ # Computer software used # ############################ save_HEME_METHYL_SHIFT_PATTERNS _Software.Sf_category software _Software.Sf_framecode HEME_METHYL_SHIFT_PATTERNS _Software.Entry_ID 17097 _Software.ID 1 _Software.Name HEME_METHYL_SHIFT_PATTERNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID na . www.chem.arizona.edu/~shokhirn/nikolai/programs/prgsciedu.html 17097 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'heme methyl assignments' 17097 1 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 17097 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17097 _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 . 500 . . . 17097 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 17097 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17097 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17097 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17097 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17097 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 17097 _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 '2D 1H-13C HSQC' 1 $sample_1 isotropic 17097 1 2 '2D 1H-13C HSQC' 2 $sample_2 isotropic 17097 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 17097 1 4 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 17097 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 $HEME_METHYL_SHIFT_PATTERNS . . 17097 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 . . . . . . kf 54 . . . s-1 . . . . . 17097 1 2 1 . 1 1 . . . . . . kf 0.5 . . . s-1 . . . . . 17097 1 stop_ save_