data_17101
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H NMR study of the interaction of N,N',N''-triacetyl chitotriose with Ac-AMP2, a sugar binding antimicrobial protein isolated from Amaranthus caudatus
;
_BMRB_accession_number 17101
_BMRB_flat_file_name bmr17101.str
_Entry_type original
_Submission_date 2010-08-02
_Accession_date 2010-08-02
_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 Verheyden Patricia . .
2 Pletinckx Jurgen . .
3 Maes Dominique . .
4 Pepermans Henri A.M. .
5 Wyns Lode . .
6 Willem Rudolph . .
7 Martins Jose C. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
binding_constants 2
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-09-08 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title '1H NMR study of the interaction of N,N',N''-triacetyl chitotriose with Ac-AMP2, a sugar binding antimicrobial protein isolated from Amaranthus caudatus'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 7656986
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Verheyden Patricia . .
2 Pletinckx Jurgen . .
3 Maes Dominique . .
4 Pepermans Henri A.M. .
5 Wyns Lode . .
6 Willem Rudolph . .
7 Martins Jose C. .
stop_
_Journal_abbreviation 'FEBS Lett.'
_Journal_volume 370
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 245
_Page_last 249
_Year 1995
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'AMP2/CTO complex'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
AMP2 $AMP2
CTO $CTO
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_AMP2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common AMP2
_Molecular_mass .
_Mol_thiol_state 'not reported'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 30
_Mol_residue_sequence
;
VGECVRGRCPSGMCCSQFGY
CGKGPKYCGR
;
loop_
_Residue_seq_code
_Residue_label
1 VAL 2 GLY 3 GLU 4 CYS 5 VAL
6 ARG 7 GLY 8 ARG 9 CYS 10 PRO
11 SER 12 GLY 13 MET 14 CYS 15 CYS
16 SER 17 GLN 18 PHE 19 GLY 20 TYR
21 CYS 22 GLY 23 LYS 24 GLY 25 PRO
26 LYS 27 TYR 28 CYS 29 GLY 30 ARG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-30
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 1MMC "1h Nmr Study Of The Solution Structure Of Ac-Amp2" 100.00 30 100.00 100.00 6.71e-11
EMBL CAA51210 "antimicrobial protein 2 [Amaranthus caudatus]" 100.00 86 100.00 100.00 1.71e-12
GB AAB22102 "Ac-AMP2=antimicrobial peptide [Amaranthus caudatus, seeds, Peptide, 30 aa]" 100.00 30 100.00 100.00 6.71e-11
GB AAB22103 "Ac-AMP1=antimicrobial peptide [Amaranthus caudatus, seeds, Peptide, 29 aa]" 96.67 29 100.00 100.00 3.54e-10
GB AAD34639 "antimicrobial protein precursor [Amaranthus hypochondriacus]" 100.00 86 100.00 100.00 1.71e-12
GB ABK58701 "anti-microbial protein 2 [Amaranthus albus]" 100.00 86 100.00 100.00 1.24e-12
GB ABK58702 "anti-microbial protein 2 [Amaranthus caudatus]" 100.00 86 100.00 100.00 1.26e-12
SP P27275 "RecName: Full=Antimicrobial peptide 2; Short=AMP2; Contains: RecName: Full=Antimicrobial peptide 1; Short=AMP1; Flags: Precurso" 100.00 86 100.00 100.00 1.71e-12
stop_
save_
#############
# Ligands #
#############
save_CTO
_Saveframe_category ligand
_Mol_type "non-polymer (D-SACCHARIDE)"
_Name_common "CTO (TRIACETYLCHITOTRIOSE)"
_BMRB_code .
_PDB_code CTO
_Molecular_mass 627.593
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Wed Dec 21 16:44:10 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C11 C11 C . 0 . ?
C21 C21 C . 0 . ?
N21 N21 N . 0 . ?
C71 C71 C . 0 . ?
O71 O71 O . 0 . ?
C81 C81 C . 0 . ?
C31 C31 C . 0 . ?
O31 O31 O . 0 . ?
C41 C41 C . 0 . ?
O41 O41 O . 0 . ?
C51 C51 C . 0 . ?
O51 O51 O . 0 . ?
C61 C61 C . 0 . ?
O61 O61 O . 0 . ?
C12 C12 C . 0 . ?
C22 C22 C . 0 . ?
N22 N22 N . 0 . ?
C72 C72 C . 0 . ?
O72 O72 O . 0 . ?
C82 C82 C . 0 . ?
C32 C32 C . 0 . ?
O32 O32 O . 0 . ?
C42 C42 C . 0 . ?
O42 O42 O . 0 . ?
C52 C52 C . 0 . ?
O52 O52 O . 0 . ?
C62 C62 C . 0 . ?
O62 O62 O . 0 . ?
C13 C13 C . 0 . ?
O13 O13 O . 0 . ?
C23 C23 C . 0 . ?
N23 N23 N . 0 . ?
C73 C73 C . 0 . ?
O73 O73 O . 0 . ?
C83 C83 C . 0 . ?
C33 C33 C . 0 . ?
O33 O33 O . 0 . ?
C43 C43 C . 0 . ?
O43 O43 O . 0 . ?
C53 C53 C . 0 . ?
O53 O53 O . 0 . ?
C63 C63 C . 0 . ?
O63 O63 O . 0 . ?
H11 H11 H . 0 . ?
H21 H21 H . 0 . ?
HNL HNL H . 0 . ?
H811 H811 H . 0 . ?
H812 H812 H . 0 . ?
H813 H813 H . 0 . ?
H31 H31 H . 0 . ?
HOV HOV H . 0 . ?
H41 H41 H . 0 . ?
HO4 HO4 H . 0 . ?
H51 H51 H . 0 . ?
H611 H611 H . 0 . ?
H612 H612 H . 0 . ?
HO6 HO6 H . 0 . ?
H12 H12 H . 0 . ?
H22 H22 H . 0 . ?
HNM HNM H . 0 . ?
H821 H821 H . 0 . ?
H822 H822 H . 0 . ?
H823 H823 H . 0 . ?
H32 H32 H . 0 . ?
HOW HOW H . 0 . ?
H42 H42 H . 0 . ?
H52 H52 H . 0 . ?
H621 H621 H . 0 . ?
H622 H622 H . 0 . ?
HO2 HO2 H . 0 . ?
H13 H13 H . 0 . ?
HOD HOD H . 0 . ?
H23 H23 H . 0 . ?
HNN HNN H . 0 . ?
H831 H831 H . 0 . ?
H832 H832 H . 0 . ?
H833 H833 H . 0 . ?
H33 H33 H . 0 . ?
HOX HOX H . 0 . ?
H43 H43 H . 0 . ?
H53 H53 H . 0 . ?
H631 H631 H . 0 . ?
H632 H632 H . 0 . ?
HO3 HO3 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C11 C21 ? ?
SING C11 O51 ? ?
SING C11 O42 ? ?
SING C11 H11 ? ?
SING C21 N21 ? ?
SING C21 C31 ? ?
SING C21 H21 ? ?
SING N21 C71 ? ?
SING N21 HNL ? ?
DOUB C71 O71 ? ?
SING C71 C81 ? ?
SING C81 H811 ? ?
SING C81 H812 ? ?
SING C81 H813 ? ?
SING C31 O31 ? ?
SING C31 C41 ? ?
SING C31 H31 ? ?
SING O31 HOV ? ?
SING C41 O41 ? ?
SING C41 C51 ? ?
SING C41 H41 ? ?
SING O41 HO4 ? ?
SING C51 O51 ? ?
SING C51 C61 ? ?
SING C51 H51 ? ?
SING C61 O61 ? ?
SING C61 H611 ? ?
SING C61 H612 ? ?
SING O61 HO6 ? ?
SING C12 C22 ? ?
SING C12 O52 ? ?
SING C12 O43 ? ?
SING C12 H12 ? ?
SING C22 N22 ? ?
SING C22 C32 ? ?
SING C22 H22 ? ?
SING N22 C72 ? ?
SING N22 HNM ? ?
DOUB C72 O72 ? ?
SING C72 C82 ? ?
SING C82 H821 ? ?
SING C82 H822 ? ?
SING C82 H823 ? ?
SING C32 O32 ? ?
SING C32 C42 ? ?
SING C32 H32 ? ?
SING O32 HOW ? ?
SING C42 O42 ? ?
SING C42 C52 ? ?
SING C42 H42 ? ?
SING C52 O52 ? ?
SING C52 C62 ? ?
SING C52 H52 ? ?
SING C62 O62 ? ?
SING C62 H621 ? ?
SING C62 H622 ? ?
SING O62 HO2 ? ?
SING C13 O13 ? ?
SING C13 C23 ? ?
SING C13 O53 ? ?
SING C13 H13 ? ?
SING O13 HOD ? ?
SING C23 N23 ? ?
SING C23 C33 ? ?
SING C23 H23 ? ?
SING N23 C73 ? ?
SING N23 HNN ? ?
DOUB C73 O73 ? ?
SING C73 C83 ? ?
SING C83 H831 ? ?
SING C83 H832 ? ?
SING C83 H833 ? ?
SING C33 O33 ? ?
SING C33 C43 ? ?
SING C33 H33 ? ?
SING O33 HOX ? ?
SING C43 O43 ? ?
SING C43 C53 ? ?
SING C43 H43 ? ?
SING C53 O53 ? ?
SING C53 C63 ? ?
SING C53 H53 ? ?
SING C63 O63 ? ?
SING C63 H631 ? ?
SING C63 H632 ? ?
SING O63 HO3 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$AMP2 Amaranth 3567 Eukaryota Viridiplantae Amaranthus caudatus
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
$AMP2 'purified from the natural source' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details 'CTO was titrated into solution'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
'sodium azide' 50 uM . . 'natural abundance'
'Na2HPO4/KH2PO4 buffer' 20 mM . . 'natural abundance'
$AMP2 2.5 mM . . 'natural abundance'
$CTO . M/L 0 0.3 'natural abundance'
D2O 100 % . . 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_UXNMR
_Saveframe_category software
_Name UXNMR
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
'baseline corrections'
stop_
_Details .
save_
save_Sigmaplot
_Saveframe_category software
_Name Sigmaplot
_Version 4.1
loop_
_Vendor
_Address
_Electronic_address
'(Jandel Scientific)' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_1H_NMR_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H NMR'
_Sample_label $sample_1
save_
save_1H_NMR_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H NMR'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 315 . K
pH 6.9 . pH
pressure 1 . atm
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 315 . K
pH 2.4 . pH
pressure 1 . atm
stop_
save_