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_