data_6078 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; IA3, an Aspartic Proteinase Inhibitor for Saccharomyces cerevisiae, Is Intrinsically Unstructured in Solution ; _BMRB_accession_number 6078 _BMRB_flat_file_name bmr6078.str _Entry_type original _Submission_date 2004-01-14 _Accession_date 2004-01-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Edison Arthur S. . 2 Dunn Ben M. . 3 Hagen Stephen J. . 4 Logan Timothy M. . 5 Phylip Lowri H. . 6 Smith Leif . . 7 Perry Kyle . . 8 Ganesh Omjoy . . 9 Green Terry B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 109 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-09 original author . stop_ _Original_release_date 2004-04-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; IA3, an Aspartic Proteinase Inhibitor from Saccharomyces cerevisiae, Is Intrinsically Unstructured in Solution. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15065849 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Green Terry B. . 2 Ganesh Omjoy . . 3 Perry Kyle . . 4 Smith Leif . . 5 Phylip Lowri H. . 6 Logan Timothy M. . 7 Hagen Stephen J. . 8 Dunn Ben M. . 9 Edison Arthur S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 43 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4071 _Page_last 4081 _Year 2004 _Details . loop_ _Keyword 'circular dichroism' IA3 'isothermal titration calorimetry analysis' 'nuclear magnetic resonance' 'Protein Folding' trifluoroethanol 'Unstructured Protein' 'yeast proteinase A' stop_ save_ ################################## # Molecular system description # ################################## save_system_IA3 _Saveframe_category molecular_system _Mol_system_name IA3 _Abbreviation_common IA3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IA3 $IA3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state IA3 _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_IA3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IA3 _Abbreviation_common IA3 _Molecular_mass 8771 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MNTDQQKVSEIFQSSKEKLQ GDAKVVSDAFKKMASQDKDG KTTDADESEKHNYQEQYNKL KGAGHKKELEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 THR 4 ASP 5 GLN 6 GLN 7 LYS 8 VAL 9 SER 10 GLU 11 ILE 12 PHE 13 GLN 14 SER 15 SER 16 LYS 17 GLU 18 LYS 19 LEU 20 GLN 21 GLY 22 ASP 23 ALA 24 LYS 25 VAL 26 VAL 27 SER 28 ASP 29 ALA 30 PHE 31 LYS 32 LYS 33 MET 34 ALA 35 SER 36 GLN 37 ASP 38 LYS 39 ASP 40 GLY 41 LYS 42 THR 43 THR 44 ASP 45 ALA 46 ASP 47 GLU 48 SER 49 GLU 50 LYS 51 HIS 52 ASN 53 TYR 54 GLN 55 GLU 56 GLN 57 TYR 58 ASN 59 LYS 60 LEU 61 LYS 62 GLY 63 ALA 64 GLY 65 HIS 66 LYS 67 LYS 68 GLU 69 LEU 70 GLU 71 HIS 72 HIS 73 HIS 74 HIS 75 HIS 76 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1DP5 "The Structure Of Proteinase A Complexed With A Ia3 Mutant Inhibitor" 89.47 68 97.06 97.06 2.05e-37 DBJ GAA25620 "K7_Pai3p [Saccharomyces cerevisiae Kyokai no. 7]" 89.47 68 98.53 100.00 2.31e-38 EMBL CAA42650 "proteinase inhibitor I(A)3 [Saccharomyces cerevisiae]" 89.47 68 100.00 100.00 5.11e-39 EMBL CAA89907 "Pai3p [Saccharomyces cerevisiae]" 89.47 68 100.00 100.00 5.11e-39 EMBL CAY82002 "Pai3p [Saccharomyces cerevisiae EC1118]" 89.47 68 100.00 100.00 5.11e-39 GB AAS56446 "YMR174C [Saccharomyces cerevisiae]" 89.47 68 100.00 100.00 5.11e-39 GB AHY76626 "Pai3p [Saccharomyces cerevisiae YJM993]" 89.47 68 100.00 100.00 5.11e-39 GB EDN64107 "IA3 [Saccharomyces cerevisiae YJM789]" 89.47 68 100.00 100.00 5.11e-39 GB EDV11663 "inhibitor of proteinase Pep4p [Saccharomyces cerevisiae RM11-1a]" 89.47 68 100.00 100.00 5.11e-39 GB EEU05798 "Pai3p [Saccharomyces cerevisiae JAY291]" 89.47 68 100.00 100.00 5.11e-39 REF NP_013899 "Pai3p [Saccharomyces cerevisiae S288c]" 89.47 68 100.00 100.00 5.11e-39 SP P01094 "RecName: Full=Protease A inhibitor 3; AltName: Full=Proteinase inhibitor I(A)3; AltName: Full=Proteinase yscA-inhibitor; AltNam" 89.47 68 100.00 100.00 5.11e-39 TPG DAA10070 "TPA: Pai3p [Saccharomyces cerevisiae S288c]" 89.47 68 100.00 100.00 5.11e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction $IA3 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae cytoplasm stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $IA3 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $IA3 1.0 mM '[U-15N; U-13C]' PO4 50 mM . NaCl 100 mM . H20 90 % . D20 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_Condition-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.05 n/a temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Condition-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name IA3 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 ASN C C 175.43 . . 2 . 3 THR H H 8.35 . . 3 . 3 THR HA H 4.3 . . 4 . 3 THR C C 174.37 . . 5 . 3 THR CA C 61.72 . . 6 . 3 THR N N 114.61 . . 7 . 4 ASP H H 8.40 . . 8 . 4 ASP HA H 4.58 . . 9 . 4 ASP CA C 54.66 . . 10 . 4 ASP N N 123.63 . . 11 . 7 LYS H H 8.29 . . 12 . 7 LYS HA H 4.30 . . 13 . 7 LYS C C 176.34 . . 14 . 7 LYS CA C 56.39 . . 15 . 7 LYS N N 122.63 . . 16 . 8 VAL H H 8.20 . . 17 . 8 VAL HA H 4.14 . . 18 . 8 VAL C C 176.34 . . 19 . 8 VAL CA C 62.62 . . 20 . 8 VAL N N 121.62 . . 21 . 9 SER H H 8.37 . . 22 . 9 SER HA H 4.44 . . 23 . 9 SER C C 174.59 . . 24 . 9 SER CA C 58.39 . . 25 . 9 SER N N 119.00 . . 26 . 10 GLU H H 8.42 . . 27 . 10 GLU HA H 4.27 . . 28 . 10 GLU C C 176.41 . . 29 . 10 GLU CA C 56.82 . . 30 . 10 GLU N N 123.42 . . 31 . 11 ILE H H 8.07 . . 32 . 11 ILE HA H 4.08 . . 33 . 11 ILE C C 176.19 . . 34 . 11 ILE CA C 61.48 . . 35 . 11 ILE N N 121.11 . . 36 . 12 PHE H H 8.28 . . 37 . 12 PHE HA H 4.62 . . 38 . 12 PHE C C 175.75 . . 39 . 12 PHE CA C 57.88 . . 40 . 12 PHE N N 124.22 . . 41 . 13 GLN H H 8.29 . . 42 . 13 GLN HA H 4.30 . . 43 . 13 GLN C C 175.74 . . 44 . 13 GLN CA C 55.72 . . 45 . 13 GLN N N 122.42 . . 46 . 14 SER H H 8.37 . . 47 . 14 SER HA H 4.38 . . 48 . 14 SER C C 174.83 . . 49 . 14 SER CA C 58.35 . . 50 . 14 SER N N 117.28 . . 51 . 15 SER H H 8.41 . . 52 . 15 SER HA H 4.44 . . 53 . 15 SER C C 175.95 . . 54 . 15 SER CA C 58.59 . . 55 . 15 SER N N 117.80 . . 56 . 16 LYS H H 8.33 . . 57 . 16 LYS HA H 4.27 . . 58 . 16 LYS C C 176.73 . . 59 . 16 LYS CA C 56.69 . . 60 . 16 LYS N N 123.02 . . 61 . 17 GLU H H 8.55 . . 62 . 17 GLU HA H 4.24 . . 63 . 17 GLU C C 176.68 . . 64 . 17 GLU CA C 56.78 . . 65 . 17 GLU N N 122.29 . . 66 . 18 LYS H H 8.23 . . 67 . 18 LYS HA H 4.23 . . 68 . 18 LYS C C 176.65 . . 69 . 18 LYS CA C 56.49 . . 70 . 18 LYS N N 122.02 . . 71 . 19 LEU H H 8.22 . . 72 . 19 LEU HA H 4.37 . . 73 . 19 LEU C C 177.50 . . 74 . 19 LEU CA C 55.13 . . 75 . 19 LEU N N 123.02 . . 76 . 20 GLN H H 8.38 . . 77 . 20 GLN HA H 4.30 . . 78 . 20 GLN C C 176.54 . . 79 . 20 GLN CA C 55.88 . . 80 . 20 GLN N N 120.75 . . 81 . 21 GLY H H 8.29 . . 82 . 21 GLY HA2 H 3.96 . . 83 . 21 GLY C C 173.93 . . 84 . 21 GLY CA C 45.19 . . 85 . 21 GLY N N 109.89 . . 86 . 22 ASP H H 8.29 . . 87 . 22 ASP HA H 4.58 . . 88 . 22 ASP C C 176.23 . . 89 . 22 ASP CA C 54.45 . . 90 . 22 ASP N N 120.81 . . 91 . 23 ALA H H 8.28 . . 92 . 23 ALA HA H 4.27 . . 93 . 23 ALA C C 177.88 . . 94 . 23 ALA CA C 52.70 . . 95 . 23 ALA N N 124.45 . . 96 . 24 LYS H H 8.27 . . 97 . 24 LYS HA H 4.26 . . 98 . 24 LYS C C 176.64 . . 99 . 24 LYS CA C 56.46 . . 100 . 24 LYS N N 120.40 . . 101 . 25 VAL H H 8.08 . . 102 . 25 VAL HA H 4.08 . . 103 . 25 VAL C C 176.43 . . 104 . 25 VAL CA C 62.62 . . 105 . 25 VAL N N 121.62 . . 106 . 26 VAL H H 8.26 . . 107 . 26 VAL HA H 4.13 . . 108 . 26 VAL C C 176.34 . . 109 . 26 VAL CA C 62.45 . . 110 . 26 VAL N N 124.22 . . 111 . 27 SER H H 8.37 . . 112 . 27 SER HA H 4.44 . . 113 . 27 SER C C 174.83 . . 114 . 27 SER CA C 58.33 . . 115 . 27 SER N N 119.00 . . 116 . 28 ASP H H 8.48 . . 117 . 28 ASP HA H 4.56 . . 118 . 28 ASP C C 174.05 . . 119 . 28 ASP CA C 54.92 . . 120 . 28 ASP N N 123.04 . . 121 . 29 ALA H H 8.17 . . 122 . 29 ALA HA H 4.13 . . 123 . 29 ALA C C 178.29 . . 124 . 29 ALA CA C 53.43 . . 125 . 29 ALA N N 123.62 . . 126 . 30 PHE H H 8.07 . . 127 . 30 PHE HA H 4.49 . . 128 . 30 PHE C C 176.31 . . 129 . 30 PHE CA C 58.26 . . 130 . 30 PHE N N 118.20 . . 131 . 31 LYS H H 7.96 . . 132 . 31 LYS HA H 4.21 . . 133 . 31 LYS C C 176.65 . . 134 . 31 LYS CA C 56.90 . . 135 . 31 LYS N N 122.01 . . 136 . 32 LYS H H 8.17 . . 137 . 32 LYS HA H 4.23 . . 138 . 32 LYS C C 176.89 . . 139 . 32 LYS CA C 56.58 . . 140 . 32 LYS N N 122.03 . . 141 . 33 MET H H 8.27 . . 142 . 33 MET HA H 4.44 . . 143 . 33 MET C C 176.22 . . 144 . 33 MET CA C 55.51 . . 145 . 33 MET N N 121.53 . . 146 . 34 ALA H H 8.33 . . 147 . 34 ALA HA H 4.31 . . 148 . 34 ALA C C 177.88 . . 149 . 34 ALA CA C 52.58 . . 150 . 34 ALA N N 125.25 . . 151 . 35 SER H H 8.27 . . 152 . 35 SER HA H 4.45 . . 153 . 35 SER C C 174.73 . . 154 . 35 SER CA C 58.33 . . 155 . 35 SER N N 114.71 . . 156 . 36 GLN H H 8.41 . . 157 . 36 GLN HA H 4.41 . . 158 . 36 GLN C C 175.76 . . 159 . 36 GLN CA C 55.83 . . 160 . 36 GLN N N 122.02 . . 161 . 37 ASP H H 8.37 . . 162 . 37 ASP HA H 4.60 . . 163 . 37 ASP C C 176.53 . . 164 . 37 ASP CA C 54.31 . . 165 . 37 ASP N N 121.62 . . 166 . 38 LYS H H 8.35 . . 167 . 38 LYS HA H 4.29 . . 168 . 38 LYS C C 176.35 . . 169 . 38 LYS CA C 56.76 . . 170 . 38 LYS N N 121.21 . . 171 . 39 ASP H H 8.36 . . 172 . 39 ASP HA H 4.36 . . 173 . 39 ASP C C 176.73 . . 174 . 39 ASP CA C 54.49 . . 175 . 39 ASP N N 120.61 . . 176 . 40 GLY H H 8.31 . . 177 . 40 GLY HA2 H 3.92 . . 178 . 40 GLY C C 174.24 . . 179 . 40 GLY CA C 45.50 . . 180 . 40 GLY N N 109.26 . . 181 . 41 LYS H H 8.20 . . 182 . 41 LYS HA H 4.42 . . 183 . 41 LYS C C 177.00 . . 184 . 41 LYS CA C 56.13 . . 185 . 41 LYS N N 121.01 . . 186 . 42 THR H H 8.36 . . 187 . 42 THR HA H 4.49 . . 188 . 42 THR C C 174.82 . . 189 . 42 THR CA C 61.70 . . 190 . 42 THR N N 115.77 . . 191 . 43 THR H H 8.29 . . 192 . 43 THR HA H 4.40 . . 193 . 43 THR C C 174.32 . . 194 . 43 THR CA C 61.58 . . 195 . 43 THR N N 116.21 . . 196 . 44 ASP H H 8.42 . . 197 . 44 ASP HA H 4.58 . . 198 . 44 ASP C C 176.21 . . 199 . 44 ASP CA C 54.18 . . 200 . 44 ASP N N 123.03 . . 201 . 45 ALA H H 8.23 . . 202 . 45 ALA HA H 4.29 . . 203 . 45 ALA C C 177.68 . . 204 . 45 ALA CA C 52.80 . . 205 . 45 ALA N N 124.27 . . 206 . 46 ASP H H 8.32 . . 207 . 46 ASP HA H 4.59 . . 208 . 46 ASP C C 176.53 . . 209 . 46 ASP CA C 54.46 . . 210 . 46 ASP N N 119.61 . . 211 . 47 GLU H H 8.43 . . 212 . 47 GLU HA H 4.25 . . 213 . 47 GLU C C 177.26 . . 214 . 47 GLU CA C 57.04 . . 215 . 47 GLU N N 120.33 . . 216 . 48 SER H H 8.38 . . 217 . 48 SER HA H 4.23 . . 218 . 48 SER C C 175.29 . . 219 . 48 SER CA C 59.78 . . 220 . 48 SER N N 116.26 . . 221 . 49 GLU H H 8.26 . . 222 . 49 GLU HA H 4.23 . . 223 . 49 GLU C C 176.68 . . 224 . 49 GLU CA C 56.77 . . 225 . 49 GLU N N 122.00 . . 226 . 50 LYS H H 8.03 . . 227 . 50 LYS HA H 4.16 . . 228 . 50 LYS CA C 56.91 . . 229 . 50 LYS N N 120.67 . . 230 . 56 GLN C C 176.46 . . 231 . 57 TYR H H 8.12 . . 232 . 57 TYR HA H 4.41 . . 233 . 57 TYR C C 176.15 . . 234 . 57 TYR CA C 58.52 . . 235 . 57 TYR N N 120.21 . . 236 . 58 ASN H H 8.24 . . 237 . 58 ASN HA H 4.54 . . 238 . 58 ASN C C 175.79 . . 239 . 58 ASN CA C 53.58 . . 240 . 58 ASN N N 119.38 . . 241 . 59 LYS H H 8.09 . . 242 . 59 LYS HA H 4.21 . . 243 . 59 LYS C C 177.06 . . 244 . 59 LYS CA C 56.77 . . 245 . 59 LYS N N 121.00 . . 246 . 60 LEU H H 7.99 . . 247 . 60 LEU HA H 4.27 . . 248 . 60 LEU C C 177.70 . . 249 . 60 LEU CA C 55.35 . . 250 . 60 LEU N N 121.01 . . 251 . 61 LYS H H 8.07 . . 252 . 61 LYS HA H 4.18 . . 253 . 61 LYS C C 176.73 . . 254 . 61 LYS CA C 56.55 . . 255 . 61 LYS N N 121.01 . . 256 . 62 GLY H H 8.29 . . 257 . 62 GLY HA2 H 3.94 . . 258 . 62 GLY C C 174.05 . . 259 . 62 GLY CA C 45.25 . . 260 . 62 GLY N N 109.34 . . 261 . 63 ALA H H 8.18 . . 262 . 63 ALA HA H 4.23 . . 263 . 63 ALA C C 178.37 . . 264 . 63 ALA CA C 52.61 . . 265 . 63 ALA N N 123.62 . . 266 . 64 GLY H H 8.43 . . 267 . 64 GLY HA2 H 3.88 . . 268 . 64 GLY C C 174.10 . . 269 . 64 GLY CA C 45.34 . . 270 . 64 GLY N N 107.81 . . 271 . 65 HIS H H 8.23 . . 272 . 65 HIS HA H 4.55 . . 273 . 65 HIS CA C 118.60 . . stop_ save_