data_18618 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural model of BAD-1 repeat loop by NMR ; _BMRB_accession_number 18618 _BMRB_flat_file_name bmr18618.str _Entry_type original _Submission_date 2012-07-26 _Accession_date 2012-07-26 _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 Brandhorst Tristan . . 2 Klein Bruce . . 3 Tonelli Marco . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 "13C chemical shifts" 76 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-07-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and function of a fungal adhesin that binds heparin and mimics thrombospondin-1 by blocking T cell activation and effector function.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23853587 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brandhorst 'T. Tristan' . . 2 Roy Rene . . 3 Wuthrich Marcel . . 4 Nanjappa Som . . 5 Filutowicz Hanna . . 6 Galles Kevin . . 7 Tonelli Marco . . 8 McCaslin Darrell R. . 9 Satyshur Kenneth . . 10 Klein Bruce . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 9 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1003464 _Page_last e1003464 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BAD-1 repeat loop' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BAD-1 repeat loop' $BAD1 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_BAD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'BAD-1 repeat loop' _Molecular_mass 2690.937 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; NCDWDKSHEKYDWELWDKWC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 18 ASN 2 19 CYS 3 20 ASP 4 21 TRP 5 22 ASP 6 23 LYS 7 24 SER 8 25 HIS 9 26 GLU 10 27 LYS 11 28 TYR 12 29 ASP 13 30 TRP 14 31 GLU 15 32 LEU 16 33 TRP 17 34 ASP 18 35 LYS 19 36 TRP 20 37 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-02-23 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 2LWB "Structural Model Of Bad-1 Repeat Loop By Nmr" 100.00 20 100.00 100.00 8.38e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $BAD1 ascomycetes 5039 Eukaryota Fungi Ajellomyces dermatitidis 26199 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 $BAD1 'recombinant technology' . Escherichia coli . pQETR4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_TR4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BAD1 0.1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 'CYANA 3.0_intel' loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _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 $TR4 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $TR4 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $TR4 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $TR4 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $TR4 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $TR4 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $TR4 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $TR4 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $TR4 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $TR4 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $TR4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water C 13 protons ppm 4.76 internal indirect . . . 0.251449530 water H 1 protons ppm 4.76 internal direct . . . 1.0 water N 15 protons ppm 4.76 internal indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $TR4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'BAD-1 repeat loop' _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 18 1 ASN HA H 4.032 0.007 . 2 18 1 ASN HB2 H 0.971 0.009 . 3 18 1 ASN HB3 H -0.165 0.010 . 4 18 1 ASN HD21 H 6.304 0.007 . 5 18 1 ASN HD22 H 6.682 0.003 . 6 18 1 ASN CA C 50.487 0.042 . 7 18 1 ASN CB C 37.241 0.019 . 8 18 1 ASN ND2 N 111.762 6.632 . 9 19 2 CYS H H 8.794 0.015 . 10 19 2 CYS HA H 4.750 0.015 . 11 19 2 CYS HB2 H 3.315 0.011 . 12 19 2 CYS HB3 H 2.770 0.009 . 13 19 2 CYS CA C 56.054 0.000 . 14 19 2 CYS CB C 37.659 0.109 . 15 19 2 CYS N N 124.898 0.003 . 16 20 3 ASP H H 8.435 0.011 . 17 20 3 ASP HA H 4.588 0.010 . 18 20 3 ASP HB2 H 2.603 0.006 . 19 20 3 ASP HB3 H 2.349 0.012 . 20 20 3 ASP CA C 55.101 0.002 . 21 20 3 ASP CB C 40.490 0.020 . 22 20 3 ASP N N 118.071 0.036 . 23 21 4 TRP H H 6.884 0.011 . 24 21 4 TRP HA H 4.670 0.009 . 25 21 4 TRP HB2 H 2.828 0.129 . 26 21 4 TRP HB3 H 3.315 0.138 . 27 21 4 TRP HD1 H 6.506 0.010 . 28 21 4 TRP HE1 H 9.795 0.009 . 29 21 4 TRP HZ2 H 7.317 0.011 . 30 21 4 TRP HH2 H 6.976 0.024 . 31 21 4 TRP CA C 56.089 0.034 . 32 21 4 TRP CB C 27.413 0.046 . 33 21 4 TRP CD1 C 124.092 0.007 . 34 21 4 TRP CZ2 C 114.219 0.031 . 35 21 4 TRP CH2 C 124.823 0.077 . 36 21 4 TRP N N 120.298 0.026 . 37 21 4 TRP NE1 N 128.368 0.009 . 38 22 5 ASP H H 8.794 0.015 . 39 22 5 ASP HA H 4.619 0.012 . 40 22 5 ASP HB2 H 2.989 0.009 . 41 22 5 ASP HB3 H 2.672 0.009 . 42 22 5 ASP CA C 52.747 0.030 . 43 22 5 ASP CB C 42.388 0.086 . 44 22 5 ASP N N 125.460 0.010 . 45 23 6 LYS H H 7.652 0.011 . 46 23 6 LYS HA H 2.446 0.017 . 47 23 6 LYS HB2 H 1.241 0.022 . 48 23 6 LYS HB3 H 1.324 0.024 . 49 23 6 LYS HG2 H 0.876 0.022 . 50 23 6 LYS HG3 H 0.961 0.025 . 51 23 6 LYS HD2 H 1.402 0.017 . 52 23 6 LYS HD3 H 1.402 0.017 . 53 23 6 LYS HE2 H 2.777 0.005 . 54 23 6 LYS HE3 H 2.777 0.005 . 55 23 6 LYS CA C 57.967 0.030 . 56 23 6 LYS CB C 31.862 0.025 . 57 23 6 LYS CG C 24.648 0.037 . 58 23 6 LYS CD C 29.305 0.000 . 59 23 6 LYS CE C 41.945 0.000 . 60 23 6 LYS N N 115.382 0.008 . 61 24 7 SER H H 8.057 0.014 . 62 24 7 SER HA H 4.325 0.007 . 63 24 7 SER HB2 H 3.925 0.008 . 64 24 7 SER HB3 H 3.784 0.003 . 65 24 7 SER CA C 58.666 0.000 . 66 24 7 SER CB C 64.023 0.019 . 67 24 7 SER N N 114.012 0.044 . 68 25 8 HIS H H 8.268 0.016 . 69 25 8 HIS HA H 4.071 0.007 . 70 25 8 HIS HB2 H 3.078 0.011 . 71 25 8 HIS HB3 H 3.248 0.009 . 72 25 8 HIS HD2 H 7.002 0.012 . 73 25 8 HIS HE1 H 6.665 0.007 . 74 25 8 HIS CA C 58.698 0.118 . 75 25 8 HIS CB C 33.018 0.054 . 76 25 8 HIS CD2 C 117.798 0.017 . 77 25 8 HIS CE1 C 136.721 0.040 . 78 25 8 HIS N N 127.020 0.017 . 79 26 9 GLU H H 8.558 0.008 . 80 26 9 GLU HA H 4.067 0.007 . 81 26 9 GLU HB2 H 1.916 0.013 . 82 26 9 GLU HB3 H 1.839 0.014 . 83 26 9 GLU HG2 H 2.031 0.018 . 84 26 9 GLU HG3 H 2.104 0.023 . 85 26 9 GLU CA C 59.223 0.077 . 86 26 9 GLU CB C 29.406 0.030 . 87 26 9 GLU CG C 35.827 0.015 . 88 26 9 GLU N N 128.902 0.000 . 89 27 10 LYS H H 11.247 0.009 . 90 27 10 LYS HA H 4.247 0.006 . 91 27 10 LYS HB2 H 0.219 0.008 . 92 27 10 LYS HB3 H 1.309 0.011 . 93 27 10 LYS HG2 H 1.095 0.008 . 94 27 10 LYS HG3 H 1.095 0.008 . 95 27 10 LYS HD2 H 1.401 0.005 . 96 27 10 LYS HD3 H 1.401 0.005 . 97 27 10 LYS HE2 H 2.894 0.013 . 98 27 10 LYS HE3 H 2.894 0.013 . 99 27 10 LYS CA C 55.477 0.078 . 100 27 10 LYS CB C 31.022 0.048 . 101 27 10 LYS CG C 25.628 0.012 . 102 27 10 LYS CD C 28.779 0.030 . 103 27 10 LYS CE C 42.055 0.016 . 104 27 10 LYS N N 122.691 0.016 . 105 28 11 TYR H H 7.573 0.007 . 106 28 11 TYR HA H 4.570 0.008 . 107 28 11 TYR HB2 H 2.907 0.122 . 108 28 11 TYR HB3 H 3.422 0.120 . 109 28 11 TYR HD1 H 6.997 0.010 . 110 28 11 TYR HD2 H 6.997 0.010 . 111 28 11 TYR HE1 H 6.517 0.010 . 112 28 11 TYR HE2 H 6.517 0.010 . 113 28 11 TYR CA C 59.960 0.051 . 114 28 11 TYR CB C 39.100 0.007 . 115 28 11 TYR CD2 C 134.104 0.018 . 116 28 11 TYR CE2 C 117.316 0.033 . 117 28 11 TYR N N 119.707 0.018 . 118 29 12 ASP H H 7.729 0.007 . 119 29 12 ASP HA H 4.699 0.013 . 120 29 12 ASP HB2 H 2.528 0.036 . 121 29 12 ASP HB3 H 2.666 0.039 . 122 29 12 ASP CA C 53.258 0.052 . 123 29 12 ASP CB C 44.163 0.000 . 124 29 12 ASP N N 128.693 0.009 . 125 30 13 TRP H H 8.855 0.022 . 126 30 13 TRP HA H 4.068 0.006 . 127 30 13 TRP HB2 H 3.314 0.005 . 128 30 13 TRP HB3 H 3.585 0.007 . 129 30 13 TRP HD1 H 7.456 0.007 . 130 30 13 TRP HE1 H 10.204 0.006 . 131 30 13 TRP HE3 H 7.622 0.006 . 132 30 13 TRP HZ2 H 7.472 0.003 . 133 30 13 TRP HZ3 H 7.088 0.007 . 134 30 13 TRP HH2 H 7.175 0.005 . 135 30 13 TRP CA C 61.008 0.025 . 136 30 13 TRP CB C 28.562 0.037 . 137 30 13 TRP CD1 C 127.441 0.011 . 138 30 13 TRP CE3 C 120.935 0.023 . 139 30 13 TRP CZ2 C 114.514 0.032 . 140 30 13 TRP CZ3 C 122.074 0.020 . 141 30 13 TRP CH2 C 124.576 0.015 . 142 30 13 TRP N N 127.111 0.039 . 143 30 13 TRP NE1 N 129.384 0.010 . 144 31 14 GLU H H 7.656 0.014 . 145 31 14 GLU HA H 3.394 0.010 . 146 31 14 GLU HB2 H 1.691 0.008 . 147 31 14 GLU HB3 H 1.691 0.008 . 148 31 14 GLU HG2 H 1.697 0.008 . 149 31 14 GLU HG3 H 1.697 0.008 . 150 31 14 GLU CA C 59.581 0.012 . 151 31 14 GLU CB C 29.219 0.016 . 152 31 14 GLU CG C 36.550 0.019 . 153 31 14 GLU N N 118.852 0.014 . 154 32 15 LEU H H 7.324 0.009 . 155 32 15 LEU HA H 3.784 0.019 . 156 32 15 LEU HB2 H 0.512 0.153 . 157 32 15 LEU HB3 H 0.880 0.115 . 158 32 15 LEU HG H 1.450 0.020 . 159 32 15 LEU HD1 H 0.796 0.011 . 160 32 15 LEU HD2 H 0.965 0.004 . 161 32 15 LEU CA C 56.938 0.000 . 162 32 15 LEU CB C 40.090 0.070 . 163 32 15 LEU CG C 26.963 0.000 . 164 32 15 LEU CD1 C 23.063 0.038 . 165 32 15 LEU CD2 C 26.200 0.051 . 166 32 15 LEU N N 119.787 0.034 . 167 33 16 TRP H H 8.484 0.013 . 168 33 16 TRP HA H 3.763 0.011 . 169 33 16 TRP HB2 H 3.307 0.011 . 170 33 16 TRP HB3 H 3.174 0.010 . 171 33 16 TRP HD1 H 8.175 0.011 . 172 33 16 TRP HE1 H 10.519 0.015 . 173 33 16 TRP HE3 H 7.303 0.011 . 174 33 16 TRP HZ2 H 7.533 0.008 . 175 33 16 TRP HZ3 H 7.279 0.003 . 176 33 16 TRP HH2 H 7.310 0.006 . 177 33 16 TRP CA C 63.058 0.023 . 178 33 16 TRP CB C 28.503 0.054 . 179 33 16 TRP CD1 C 128.522 0.001 . 180 33 16 TRP CE3 C 120.682 0.041 . 181 33 16 TRP CZ2 C 114.495 0.004 . 182 33 16 TRP CZ3 C 122.128 0.024 . 183 33 16 TRP CH2 C 124.382 0.024 . 184 33 16 TRP N N 121.918 0.013 . 185 33 16 TRP NE1 N 130.237 0.007 . 186 34 17 ASP H H 8.490 0.014 . 187 34 17 ASP HA H 3.935 0.014 . 188 34 17 ASP HB2 H 2.250 0.018 . 189 34 17 ASP HB3 H 2.250 0.018 . 190 34 17 ASP CA C 57.449 0.043 . 191 34 17 ASP CB C 41.800 0.069 . 192 34 17 ASP N N 118.799 0.011 . 193 35 18 LYS H H 7.118 0.019 . 194 35 18 LYS HA H 3.660 0.005 . 195 35 18 LYS HB2 H 1.157 0.069 . 196 35 18 LYS HB3 H 1.423 0.068 . 197 35 18 LYS HG2 H 0.025 0.110 . 198 35 18 LYS HG3 H 0.475 0.090 . 199 35 18 LYS HD2 H 1.134 0.012 . 200 35 18 LYS HD3 H 1.063 0.007 . 201 35 18 LYS HE2 H 2.458 0.013 . 202 35 18 LYS HE3 H 2.302 0.016 . 203 35 18 LYS CA C 58.532 0.014 . 204 35 18 LYS CB C 33.250 0.037 . 205 35 18 LYS CG C 24.009 0.020 . 206 35 18 LYS CD C 29.017 0.008 . 207 35 18 LYS CE C 41.826 0.027 . 208 35 18 LYS N N 116.716 0.000 . 209 36 19 TRP H H 8.044 0.006 . 210 36 19 TRP HA H 4.567 0.013 . 211 36 19 TRP HB2 H 2.925 0.006 . 212 36 19 TRP HB3 H 2.925 0.006 . 213 36 19 TRP HD1 H 7.047 0.024 . 214 36 19 TRP HE1 H 10.217 0.012 . 215 36 19 TRP HE3 H 6.880 0.006 . 216 36 19 TRP HZ2 H 7.326 0.007 . 217 36 19 TRP HZ3 H 6.853 0.013 . 218 36 19 TRP HH2 H 7.104 0.010 . 219 36 19 TRP CA C 57.561 0.031 . 220 36 19 TRP CB C 32.350 0.056 . 221 36 19 TRP CD1 C 127.234 0.000 . 222 36 19 TRP CE3 C 121.355 0.094 . 223 36 19 TRP CZ2 C 114.198 0.071 . 224 36 19 TRP CZ3 C 121.955 0.052 . 225 36 19 TRP CH2 C 124.559 0.024 . 226 36 19 TRP N N 114.592 0.034 . 227 36 19 TRP NE1 N 127.278 0.014 . 228 37 20 CYS H H 8.263 0.007 . 229 37 20 CYS HA H 4.577 0.007 . 230 37 20 CYS HB2 H 2.601 0.008 . 231 37 20 CYS HB3 H 1.237 0.038 . 232 37 20 CYS CA C 53.694 0.024 . 233 37 20 CYS CB C 39.088 0.046 . 234 37 20 CYS N N 114.667 0.032 . stop_ save_