data_4490
#######################
# 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 4490
_BMRB_flat_file_name bmr4490.str
_Entry_type original
_Submission_date 1999-04-22
_Accession_date 1999-12-06
_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
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 58
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2000-07-05 original BMRB .
stop_
_Original_release_date 1999-12-06
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_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 .
_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
INHIBITOR
stop_
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 $AAI
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
_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 2008-08-19
_Sequence_homology_query_revised_last_date 2008-08-19
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 4404 'alpha-amylase inhibitor' 100.00 32 100.00 100.00 2.19e-10
PDB 1CLV 'Yellow Meal Worm Alpha-Amylase In Complex With The Amaranth Alpha-Amylase Inhibitor' 100.00 32 100.00 100.00 2.19e-10
PDB 1HTX 'Solution Structure Of The Main Alpha-Amylase Inhibitor From Amaranth Seeds' 100.00 32 100.00 100.00 2.19e-10
PDB 1QFD 'Nmr Solution Structure Of Alpha-Amylase Inhibitor (Aai)' 96.88 32 100.00 100.00 6.88e-10
SWISS-PROT P80403 'Alpha-amylase inhibitor AAI' 100.00 32 100.00 100.00 2.19e-10
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 'Amaranthus hypochondriacus' 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
_Isotopic_labeling
$AAI . mM .
H2O 90 % .
D2O 10 % .
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_Sample_label .
save_
save_COSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name COSY
_Sample_label .
save_
save_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY
_Sample_label .
save_
save_DQF-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 20 . mM
pH 6.5 . n/a
pressure 1 . atm
temperature 300 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_one
_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
. H 1 . ppm . . . . . .
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_chem_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
NOESY
COSY
TOCSY
DQF-COSY
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference_one
_Mol_system_component_name AAI
_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 . 2 ILE H H 9.02 . 1
3 . 2 ILE HA H 4.46 . 1
4 . 2 ILE HB H 1.76 . 1
5 . 3 PRO HA H 4.39 . 1
6 . 4 LYS H H 7.65 . 1
7 . 4 LYS HA H 2.88 . 1
8 . 5 TRP H H 9.36 . 1
9 . 5 TRP HA H 4.40 . 1
10 . 6 ASN H H 7.88 . 1
11 . 6 ASN HA H 4.88 . 1
12 . 7 ARG H H 8.38 . 1
13 . 7 ARG HA H 5.06 . 1
14 . 8 CYS H H 8.31 . 1
15 . 8 CYS HA H 4.87 . 1
16 . 9 GLY H H 9.60 . 1
17 . 10 PRO HA H 4.22 . 1
18 . 11 LYS H H 8.58 . 1
19 . 11 LYS HA H 4.13 . 1
20 . 12 MET H H 8.16 . 1
21 . 12 MET HA H 4.63 . 1
22 . 13 ASP H H 7.50 . 1
23 . 14 GLY H H 8.22 . 1
24 . 15 VAL H H 8.03 . 1
25 . 15 VAL HA H 4.33 . 1
26 . 15 VAL HB H 2.04 . 1
27 . 16 PRO HA H 4.69 . 1
28 . 17 CYS H H 8.58 . 1
29 . 17 CYS HA H 4.95 . 1
30 . 18 CYS H H 9.82 . 1
31 . 18 CYS HA H 4.54 . 1
32 . 19 GLU H H 8.87 . 1
33 . 19 GLU HA H 4.29 . 1
34 . 20 PRO HA H 4.63 . 1
35 . 21 TYR H H 8.26 . 1
36 . 21 TYR HA H 4.56 . 1
37 . 22 THR H H 9.22 . 1
38 . 22 THR HA H 4.13 . 1
39 . 22 THR HG2 H 1.17 . 1
40 . 23 CYS H H 9.06 . 1
41 . 23 CYS HA H 4.84 . 1
42 . 24 THR H H 8.73 . 1
43 . 24 THR HA H 4.13 . 1
44 . 24 THR HG2 H 1.53 . 1
45 . 25 SER H H 7.19 . 1
46 . 25 SER HA H 4.59 . 1
47 . 26 ASP H H 8.50 . 1
48 . 26 ASP HA H 4.45 . 1
49 . 27 TYR H H 8.06 . 1
50 . 27 TYR HA H 4.38 . 1
51 . 28 TYR H H 7.83 . 1
52 . 29 GLY H H 8.81 . 1
53 . 30 ASN H H 8.66 . 1
54 . 30 ASN HA H 5.60 . 1
55 . 31 CYS H H 8.09 . 1
56 . 31 CYS HA H 4.96 . 1
57 . 32 SER H H 9.22 . 1
58 . 32 SER HA H 4.08 . 1
stop_
save_