data_17052 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Nuclear Magnetic Resonane Structural and Ligand Binding Studies of BLBC, a Two-Domain Fragment of Barley Lectin ; _BMRB_accession_number 17052 _BMRB_flat_file_name bmr17052.str _Entry_type original _Submission_date 2010-07-13 _Accession_date 2010-07-13 _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 Weaver Jeanne L. . 2 Prestegard J. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count 'binding constants' 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-08 original author . stop_ _Original_release_date 2010-09-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Nuclear Magnetic Resonance Structural and Ligand Binding Studies of BLBC, a Two-Domain Fragment of Barley Lectin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9425031 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Weaver Jeanne L. . 2 Prestegard J. H. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 116 _Page_last 128 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BLBC/CTO complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BLBC $BLBC 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_BLBC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BLBC _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details 'C47 to C61 and C55 to C67 and C60 to C74 and C78 to C83 C89 to C104 and C98 to C110 and C103 to C118 and C121 to C126' ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; TSKRCGTQAGGKTCPNNHCC SQWGYCGFGAEYCGAGCQGG PCRADIKCGSQAGGKLCPNN LCCSQWGYCGLGSEFCGEGC QGGACSTDK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 42 THR 2 43 SER 3 44 LYS 4 45 ARG 5 46 CYS 6 47 GLY 7 48 THR 8 49 GLN 9 50 ALA 10 51 GLY 11 52 GLY 12 53 LYS 13 54 THR 14 55 CYS 15 56 PRO 16 57 ASN 17 58 ASN 18 59 HIS 19 60 CYS 20 61 CYS 21 62 SER 22 63 GLN 23 64 TRP 24 65 GLY 25 66 TYR 26 67 CYS 27 68 GLY 28 69 PHE 29 70 GLY 30 71 ALA 31 72 GLU 32 73 TYR 33 74 CYS 34 75 GLY 35 76 ALA 36 77 GLY 37 78 CYS 38 79 GLN 39 80 GLY 40 81 GLY 41 82 PRO 42 83 CYS 43 84 ARG 44 85 ALA 45 86 ASP 46 87 ILE 47 88 LYS 48 89 CYS 49 90 GLY 50 91 SER 51 92 GLN 52 93 ALA 53 94 GLY 54 95 GLY 55 96 LYS 56 97 LEU 57 98 CYS 58 99 PRO 59 100 ASN 60 101 ASN 61 102 LEU 62 103 CYS 63 104 CYS 64 105 SER 65 106 GLN 66 107 TRP 67 108 GLY 68 109 TYR 69 110 CYS 70 111 GLY 71 112 LEU 72 113 GLY 73 114 SER 74 115 GLU 75 116 PHE 76 117 CYS 77 118 GLY 78 119 GLU 79 120 GLY 80 121 CYS 81 122 GLN 82 123 GLY 83 124 GLY 84 125 ALA 85 126 CYS 86 127 SER 87 128 THR 88 129 ASP 89 130 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:36:08 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C51 C51 C . 0 . ? C52 C52 C . 0 . ? C53 C53 C . 0 . ? C61 C61 C . 0 . ? C62 C62 C . 0 . ? C63 C63 C . 0 . ? C71 C71 C . 0 . ? C72 C72 C . 0 . ? C73 C73 C . 0 . ? C81 C81 C . 0 . ? C82 C82 C . 0 . ? C83 C83 C . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H611 H611 H . 0 . ? H612 H612 H . 0 . ? H621 H621 H . 0 . ? H622 H622 H . 0 . ? H631 H631 H . 0 . ? H632 H632 H . 0 . ? H811 H811 H . 0 . ? H812 H812 H . 0 . ? H813 H813 H . 0 . ? H821 H821 H . 0 . ? H822 H822 H . 0 . ? H823 H823 H . 0 . ? H831 H831 H . 0 . ? H832 H832 H . 0 . ? H833 H833 H . 0 . ? HNL HNL H . 0 . ? HNM HNM H . 0 . ? HNN HNN H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HOD HOD H . 0 . ? HOV HOV H . 0 . ? HOW HOW H . 0 . ? HOX HOX H . 0 . ? N21 N21 N . 0 . ? N22 N22 N . 0 . ? N23 N23 N . 0 . ? O13 O13 O . 0 . ? O31 O31 O . 0 . ? O32 O32 O . 0 . ? O33 O33 O . 0 . ? O41 O41 O . 0 . ? O42 O42 O . 0 . ? O43 O43 O . 0 . ? O51 O51 O . 0 . ? O52 O52 O . 0 . ? O53 O53 O . 0 . ? O61 O61 O . 0 . ? O62 O62 O . 0 . ? O63 O63 O . 0 . ? O71 O71 O . 0 . ? O72 O72 O . 0 . ? O73 O73 O . 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 'not present' _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 $BLBC barley 4513 Eukaryota Viridiplantae Hordeum vulgare 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 $BLBC 'recombinant technology' 'E. coli' Escherichia coli XL1-Blue pMAL-p2 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 'potassium phosphate' 0.1 M 'natural abundance' 'sodium chloride' 0.15 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' $BLBC 1.24 mM '[U-98% 15N]' $CTO 32 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 95 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_HYDRO _Saveframe_category software _Name HYDRO _Version . loop_ _Vendor _Address _Electronic_address '(Gacia de la Torre, J., Navarro, S., Lopez Martinez, M., Diaz, F., & Lopez Cascales, J, 1994)' . . stop_ loop_ _Task 'calculation execution' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.840 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task visualization stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'angle comparison' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Omega _Model n/a _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 pH 6.0 . pH pressure 1 . atm temperature 303 . K stop_ save_