data_4404 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Major alpha-amylase Inhibitor of the crop plant Amaranth ; _BMRB_accession_number 4404 _BMRB_flat_file_name bmr4404.str _Entry_type original _Submission_date 1999-09-15 _Accession_date 1999-09-15 _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 Lu Shanyun . . 2 Deng Pengchi . . 3 Liu Xiucai . . 4 Luo Jingchu . . 5 Han Rushan . . 6 Gu Xiaocheng . . 7 Liang Songping . . 8 Wang Xianchun . . 9 Li Feng . . 10 Lozanov Valentin . . 11 Patthy Andras . . 12 Pongor Sandor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 161 "coupling constants" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-07 original author . stop_ _Original_release_date 2000-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Lu, S., Deng, P., Liu, X., Luo, J., Han, R., Gu, X., Liang, S., Wang, X., Li, F., Lozanov, V., Patthy, A., and Pongor, S., "Solution Structure of the Major alpha-amylase Inhibitor of the crop plant Amaranth," J. Biol. Chem. 274, 20473-20478 (1999). ; _Citation_title ; Solution Structure of the Major alpha-amylase Inhibitor of the crop plant Amaranth ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99329063 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Shanyun . . 2 Deng Pengchi . . 3 Liu Xiucai . . 4 Luo Jingchu . . 5 Han Rushan . . 6 Gu Xiaocheng . . 7 Liang Songping . . 8 Wang Xianchun . . 9 Li Feng . . 10 Lozanov Valentin . . 11 Patthy Andras . . 12 Pongor Sandor . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _Journal_volume 274 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20473 _Page_last 20478 _Year 1999 _Details . loop_ _Keyword 'alpha-amylase inhibitor' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 99329063 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 97419323 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_3 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 94375474 _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_AAI _Saveframe_category molecular_system _Mol_system_name 'alpha-amylase inhibitor' _Abbreviation_common AAI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AAI monomer' $AAI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'alpha-amylase inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AAI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-amylase inhibitor' _Abbreviation_common AAI _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; CIPKWNRCGPKMDGVPCCEP YTCTSDYYGNCS ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ILE 3 PRO 4 LYS 5 TRP 6 ASN 7 ARG 8 CYS 9 GLY 10 PRO 11 LYS 12 MET 13 ASP 14 GLY 15 VAL 16 PRO 17 CYS 18 CYS 19 GLU 20 PRO 21 TYR 22 THR 23 CYS 24 THR 25 SER 26 ASP 27 TYR 28 TYR 29 GLY 30 ASN 31 CYS 32 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4490 "alpha-amylase inhibitor" 100.00 32 100.00 100.00 8.51e-14 PDB 1CLV "Yellow Meal Worm Alpha-Amylase In Complex With The Amaranth Alpha-Amylase Inhibitor" 100.00 32 100.00 100.00 8.51e-14 PDB 1HTX "Solution Structure Of The Main Alpha-Amylase Inhibitor From Amaranth Seeds" 100.00 32 100.00 100.00 8.51e-14 PDB 1QFD "Nmr Solution Structure Of Alpha-Amylase Inhibitor (Aai)" 100.00 32 100.00 100.00 8.51e-14 SP P80403 "RecName: Full=Alpha-amylase inhibitor AAI" 100.00 32 100.00 100.00 8.51e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AAI 'grain amaranth' 28502 Eukaryota Viridiplantae Amaranthus hypochondriacus 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 $AAI 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AAI 5.0 mM 4.5 5.5 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AAI 2.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_Sybyl _Saveframe_category software _Name SYBYL _Version 6.3 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-COSY _Sample_label . save_ save_1H-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label . save_ save_1H-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 n/a temperature 300 1 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.5 0.1 n/a temperature 300 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . 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 $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'AAI monomer' _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 . 1 CYS HA H 4.31 . 1 2 . 1 CYS HB2 H 3.20 . 2 3 . 1 CYS HB3 H 3.12 . 2 4 . 2 ILE H H 9.02 . 1 5 . 2 ILE HA H 4.46 . 1 6 . 2 ILE HB H 1.76 . 1 7 . 2 ILE HG12 H 1.12 . 1 8 . 2 ILE HG13 H 1.12 . 1 9 . 2 ILE HG2 H 0.87 . 1 10 . 2 ILE HD1 H 1.49 . 1 11 . 3 PRO HA H 4.39 . 1 12 . 3 PRO HB2 H 2.31 . 2 13 . 3 PRO HB3 H 1.89 . 2 14 . 3 PRO HG2 H 1.99 . 2 15 . 3 PRO HD2 H 4.11 . 2 16 . 3 PRO HD3 H 3.64 . 2 17 . 4 LYS H H 7.65 . 1 18 . 4 LYS HA H 2.88 . 1 19 . 4 LYS HB2 H 0.92 . 2 20 . 4 LYS HB3 H 0.75 . 2 21 . 4 LYS HG2 H -0.26 . 2 22 . 4 LYS HG3 H -0.45 . 2 23 . 5 TRP H H 9.36 . 1 24 . 5 TRP HA H 4.40 . 1 25 . 5 TRP HB2 H 3.79 . 2 26 . 5 TRP HB3 H 3.35 . 2 27 . 6 ASN H H 7.88 . 1 28 . 6 ASN HA H 4.88 . 1 29 . 6 ASN HB2 H 3.03 . 2 30 . 6 ASN HB3 H 2.74 . 2 31 . 6 ASN HD21 H 7.09 . 2 32 . 6 ASN HD22 H 7.16 . 2 33 . 7 ARG H H 8.38 . 1 34 . 7 ARG HA H 5.06 . 1 35 . 7 ARG HB2 H 1.82 . 2 36 . 7 ARG HG2 H 1.84 . 2 37 . 7 ARG HG3 H 1.72 . 2 38 . 7 ARG HD2 H 3.22 . 2 39 . 7 ARG HD3 H 3.08 . 2 40 . 8 CYS H H 8.31 . 1 41 . 8 CYS HA H 4.87 . 1 42 . 8 CYS HB2 H 3.02 . 2 43 . 8 CYS HB3 H 2.97 . 2 44 . 9 GLY H H 9.60 . 1 45 . 9 GLY HA2 H 3.73 . 2 46 . 9 GLY HA3 H 3.60 . 2 47 . 10 PRO HA H 4.22 . 1 48 . 10 PRO HB2 H 2.24 . 2 49 . 10 PRO HB3 H 1.94 . 2 50 . 10 PRO HG2 H 2.10 . 2 51 . 10 PRO HD2 H 3.87 . 2 52 . 10 PRO HD3 H 3.76 . 2 53 . 11 LYS H H 8.58 . 1 54 . 11 LYS HA H 4.13 . 1 55 . 11 LYS HB2 H 1.52 . 2 56 . 11 LYS HB3 H 1.08 . 2 57 . 11 LYS HG2 H 1.47 . 2 58 . 11 LYS HG3 H 1.27 . 2 59 . 11 LYS HD2 H 2.87 . 2 60 . 12 MET H H 8.16 . 1 61 . 12 MET HA H 4.63 . 1 62 . 12 MET HB2 H 2.31 . 2 63 . 12 MET HB3 H 2.19 . 2 64 . 12 MET HG2 H 2.72 . 2 65 . 12 MET HG3 H 2.58 . 2 66 . 13 ASP H H 7.50 . 1 67 . 13 ASP HA H 4.78 . 1 68 . 13 ASP HB2 H 3.04 . 2 69 . 13 ASP HB3 H 2.51 . 2 70 . 14 GLY H H 8.22 . 1 71 . 14 GLY HA2 H 4.06 . 2 72 . 14 GLY HA3 H 3.91 . 2 73 . 15 VAL H H 8.03 . 1 74 . 15 VAL HA H 4.33 . 1 75 . 15 VAL HB H 2.04 . 1 76 . 15 VAL HG1 H 1.00 . 2 77 . 15 VAL HG2 H .81 . 2 78 . 16 PRO HA H 4.69 . 1 79 . 16 PRO HB2 H 2.21 . 2 80 . 16 PRO HB3 H 1.84 . 2 81 . 16 PRO HG2 H 2.09 . 2 82 . 16 PRO HD2 H 4.01 . 2 83 . 16 PRO HD3 H 3.83 . 2 84 . 17 CYS H H 8.58 . 1 85 . 17 CYS HA H 4.95 . 1 86 . 17 CYS HB2 H 2.87 . 2 87 . 17 CYS HB3 H 2.62 . 2 88 . 18 CYS H H 9.82 . 1 89 . 18 CYS HA H 4.55 . 1 90 . 18 CYS HB2 H 3.36 . 2 91 . 18 CYS HB3 H 2.60 . 2 92 . 19 GLU H H 8.87 . 1 93 . 19 GLU HA H 4.29 . 1 94 . 19 GLU HB2 H 1.86 . 2 95 . 19 GLU HG2 H 2.37 . 2 96 . 20 PRO HA H 4.63 . 1 97 . 20 PRO HB2 H 2.24 . 2 98 . 20 PRO HB3 H 1.80 . 2 99 . 20 PRO HG2 H 1.64 . 2 100 . 20 PRO HG3 H 0.67 . 2 101 . 20 PRO HD2 H 3.07 . 2 102 . 20 PRO HD3 H 2.41 . 2 103 . 21 TYR H H 8.26 . 1 104 . 21 TYR HA H 4.56 . 1 105 . 21 TYR HB2 H 3.41 . 2 106 . 21 TYR HB3 H 2.81 . 2 107 . 21 TYR HD1 H 7.03 . 1 108 . 21 TYR HD2 H 7.03 . 1 109 . 21 TYR HE1 H 6.75 . 1 110 . 21 TYR HE2 H 6.75 . 1 111 . 22 THR H H 9.22 . 1 112 . 22 THR HA H 4.53 . 1 113 . 22 THR HB H 4.06 . 1 114 . 22 THR HG2 H 1.17 . 1 115 . 23 CYS H H 9.06 . 1 116 . 23 CYS HA H 4.84 . 1 117 . 23 CYS HB2 H 2.98 . 2 118 . 23 CYS HB3 H 2.89 . 2 119 . 24 THR H H 8.73 . 1 120 . 24 THR HA H 4.13 . 1 121 . 24 THR HB H 4.56 . 1 122 . 24 THR HG2 H 1.53 . 1 123 . 25 SER H H 7.19 . 1 124 . 25 SER HA H 4.59 . 1 125 . 25 SER HB2 H 3.93 . 2 126 . 25 SER HB3 H 3.16 . 2 127 . 26 ASP H H 8.50 . 1 128 . 26 ASP HA H 4.45 . 1 129 . 26 ASP HB2 H 2.20 . 2 130 . 26 ASP HB3 H 2.02 . 2 131 . 27 TYR H H 8.06 . 1 132 . 27 TYR HA H 4.38 . 1 133 . 27 TYR HB2 H 2.84 . 2 134 . 27 TYR HB3 H 2.60 . 2 135 . 27 TYR HD1 H 7.02 . 1 136 . 27 TYR HD2 H 7.02 . 1 137 . 27 TYR HE1 H 6.80 . 1 138 . 27 TYR HE2 H 6.80 . 1 139 . 28 TYR H H 7.83 . 1 140 . 28 TYR HA H 4.81 . 1 141 . 28 TYR HB2 H 3.02 . 2 142 . 28 TYR HB3 H 2.91 . 2 143 . 28 TYR HD1 H 7.12 . 1 144 . 28 TYR HD2 H 7.12 . 1 145 . 28 TYR HE1 H 6.79 . 1 146 . 28 TYR HE2 H 6.79 . 1 147 . 29 GLY H H 8.81 . 1 148 . 29 GLY HA2 H 4.39 . 2 149 . 29 GLY HA3 H 3.81 . 2 150 . 30 ASN H H 8.66 . 1 151 . 30 ASN HA H 5.60 . 1 152 . 30 ASN HB2 H 2.29 . 2 153 . 30 ASN HD21 H 6.79 . 2 154 . 30 ASN HD22 H 7.12 . 2 155 . 31 CYS H H 8.09 . 1 156 . 31 CYS HA H 4.96 . 1 157 . 31 CYS HB2 H 2.94 . 2 158 . 31 CYS HB3 H 2.69 . 2 159 . 32 SER H H 9.22 . 1 160 . 32 SER HA H 4.08 . 1 161 . 32 SER HB2 H 3.73 . 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label . _Spectrometer_frequency_1H 500 _Mol_system_component_name 'AAI monomer' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 6 ASN H 6 ASN HA 8.2 . . . 2 3JHNHA 8 CYS H 8 CYS HA 9.2 . . . 3 3JHNHA 12 MET H 12 MET HA 8.3 . . . 4 3JHNHA 15 VAL H 15 VAL HA 7.8 . . . 5 3JHNHA 18 CYS H 18 CYS HA 4.0 . . . 6 3JHNHA 22 THR H 22 THR HA 8.5 . . . 7 3JHNHA 27 TYR H 27 TYR HA 12.0 . . . 8 3JHNHA 30 ASN H 30 ASN HA 5.1 . . . stop_ save_