data_36103 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pholiota squarrosa lectin trimer ; _BMRB_accession_number 36103 _BMRB_flat_file_name bmr36103.str _Entry_type original _Submission_date 2017-07-12 _Accession_date 2017-08-21 _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 Yamasaki K. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-06-07 original BMRB . stop_ _Original_release_date 2017-08-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The trimeric solution structure and fucose-binding mechanism of the core fucosylation-specific lectin PhoSL. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29773815 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yamasaki Kazuhiko . . 2 Yamasaki Tomoko . . 3 Tateno Hiroaki . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 8 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7740 _Page_last 7740 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'lectin (PhoSL)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_1, 3' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4440.958 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; APVPVTKLVCDGDTYKCTAY LDYGDGKWVAQWDTAVFHTT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 PRO 3 3 VAL 4 4 PRO 5 5 VAL 6 6 THR 7 7 LYS 8 8 LEU 9 9 VAL 10 10 CYS 11 11 ASP 12 12 GLY 13 13 ASP 14 14 THR 15 15 TYR 16 16 LYS 17 17 CYS 18 18 THR 19 19 ALA 20 20 TYR 21 21 LEU 22 22 ASP 23 23 TYR 24 24 GLY 25 25 ASP 26 26 GLY 27 27 LYS 28 28 TRP 29 29 VAL 30 30 ALA 31 31 GLN 32 32 TRP 33 33 ASP 34 34 THR 35 35 ALA 36 36 VAL 37 37 PHE 38 38 HIS 39 39 THR 40 40 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Pholiota squarrosa' 75321 Eukaryota Fungi Pholiota squarrosa 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM Pholiota squarrosa lectin (PhoSL), 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM 'natural abundance' TRIS 20 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AvanceIII HD' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 7.5 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 1' _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 1 ALA HA H 4.27 0.01 1 2 1 1 ALA HB H 1.48 0.01 1 3 2 2 PRO HA H 4.51 0.01 1 4 2 2 PRO HB2 H 1.73 0.01 2 5 2 2 PRO HB3 H 2.08 0.01 2 6 2 2 PRO HG2 H 2.03 0.01 2 7 2 2 PRO HG3 H 2.13 0.01 2 8 2 2 PRO HD2 H 3.62 0.01 2 9 3 3 VAL H H 9.00 0.01 1 10 3 3 VAL HA H 4.93 0.01 1 11 3 3 VAL HB H 2.37 0.01 1 12 3 3 VAL HG1 H 0.91 0.01 1 13 3 3 VAL HG2 H 0.76 0.01 1 14 4 4 PRO HA H 4.69 0.01 1 15 4 4 PRO HB2 H 1.98 0.01 2 16 4 4 PRO HB3 H 2.56 0.01 2 17 4 4 PRO HG2 H 2.06 0.01 2 18 4 4 PRO HG3 H 2.33 0.01 2 19 4 4 PRO HD2 H 4.00 0.01 2 20 4 4 PRO HD3 H 4.06 0.01 2 21 5 5 VAL H H 7.66 0.01 1 22 5 5 VAL HA H 4.69 0.01 1 23 5 5 VAL HB H 2.03 0.01 1 24 5 5 VAL HG1 H 1.07 0.01 1 25 5 5 VAL HG2 H 0.82 0.01 1 26 6 6 THR H H 9.25 0.01 1 27 6 6 THR HA H 4.40 0.01 1 28 6 6 THR HB H 4.25 0.01 1 29 6 6 THR HG2 H 1.23 0.01 1 30 7 7 LYS H H 7.43 0.01 1 31 7 7 LYS HA H 4.58 0.01 1 32 7 7 LYS HB2 H 1.96 0.01 1 33 7 7 LYS HB3 H 1.82 0.01 1 34 7 7 LYS HG2 H 1.27 0.01 2 35 7 7 LYS HG3 H 1.38 0.01 2 36 7 7 LYS HD2 H 1.43 0.01 2 37 7 7 LYS HD3 H 1.47 0.01 2 38 7 7 LYS HE2 H 2.54 0.01 2 39 7 7 LYS HE3 H 2.58 0.01 2 40 8 8 LEU H H 8.66 0.01 1 41 8 8 LEU HA H 5.51 0.01 1 42 8 8 LEU HB2 H 1.46 0.01 1 43 8 8 LEU HB3 H 1.75 0.01 1 44 8 8 LEU HG H 1.57 0.01 1 45 8 8 LEU HD1 H 1.17 0.01 1 46 8 8 LEU HD2 H 1.07 0.01 1 47 9 9 VAL H H 8.84 0.01 1 48 9 9 VAL HA H 5.12 0.01 1 49 9 9 VAL HB H 1.97 0.01 1 50 9 9 VAL HG1 H 0.86 0.01 1 51 9 9 VAL HG2 H 0.94 0.01 1 52 10 10 CYS H H 9.10 0.01 1 53 10 10 CYS HA H 4.87 0.01 1 54 10 10 CYS HB2 H 2.36 0.01 1 55 10 10 CYS HB3 H 2.28 0.01 1 56 10 10 CYS HG H 1.21 0.01 1 57 11 11 ASP H H 8.19 0.01 1 58 11 11 ASP HA H 4.87 0.01 1 59 11 11 ASP HB2 H 2.09 0.01 2 60 11 11 ASP HB3 H 3.22 0.01 2 61 12 12 GLY H H 8.67 0.01 1 62 12 12 GLY HA2 H 3.45 0.01 2 63 12 12 GLY HA3 H 3.50 0.01 2 64 13 13 ASP H H 8.57 0.01 1 65 13 13 ASP HA H 4.65 0.01 1 66 13 13 ASP HB2 H 2.63 0.01 1 67 13 13 ASP HB3 H 2.58 0.01 1 68 14 14 THR H H 7.33 0.01 1 69 14 14 THR HA H 4.16 0.01 1 70 14 14 THR HB H 4.26 0.01 1 71 14 14 THR HG2 H 1.03 0.01 1 72 15 15 TYR H H 7.86 0.01 1 73 15 15 TYR HA H 3.96 0.01 1 74 15 15 TYR HB2 H 3.40 0.01 2 75 15 15 TYR HB3 H 3.73 0.01 2 76 15 15 TYR HD1 H 7.07 0.01 3 77 15 15 TYR HD2 H 7.07 0.01 3 78 15 15 TYR HE1 H 6.97 0.01 3 79 15 15 TYR HE2 H 6.97 0.01 3 80 16 16 LYS H H 7.31 0.01 1 81 16 16 LYS HA H 4.91 0.01 1 82 16 16 LYS HB2 H 1.25 0.01 2 83 16 16 LYS HB3 H 1.48 0.01 2 84 16 16 LYS HG2 H 1.37 0.01 2 85 16 16 LYS HD2 H 1.25 0.01 2 86 16 16 LYS HD3 H 1.53 0.01 2 87 16 16 LYS HE2 H 2.89 0.01 2 88 16 16 LYS HE3 H 2.90 0.01 2 89 17 17 CYS H H 8.50 0.01 1 90 17 17 CYS HA H 4.69 0.01 1 91 17 17 CYS HB2 H 0.82 0.01 2 92 17 17 CYS HB3 H 1.03 0.01 2 93 17 17 CYS HG H 1.12 0.01 1 94 18 18 THR H H 8.36 0.01 1 95 18 18 THR HA H 4.56 0.01 1 96 18 18 THR HB H 3.59 0.01 1 97 18 18 THR HG2 H 0.58 0.01 1 98 19 19 ALA H H 9.61 0.01 1 99 19 19 ALA HA H 5.29 0.01 1 100 19 19 ALA HB H 1.58 0.01 1 101 20 20 TYR H H 8.81 0.01 1 102 20 20 TYR HA H 4.56 0.01 1 103 20 20 TYR HB2 H 2.92 0.01 1 104 20 20 TYR HB3 H 3.18 0.01 1 105 20 20 TYR HD1 H 7.20 0.01 3 106 20 20 TYR HD2 H 7.20 0.01 3 107 20 20 TYR HE1 H 6.62 0.01 3 108 20 20 TYR HE2 H 6.62 0.01 3 109 21 21 LEU H H 8.04 0.01 1 110 21 21 LEU HA H 4.98 0.01 1 111 21 21 LEU HB2 H 1.91 0.01 1 112 21 21 LEU HB3 H 1.24 0.01 1 113 21 21 LEU HG H 1.75 0.01 1 114 21 21 LEU HD1 H 0.68 0.01 1 115 21 21 LEU HD2 H 0.67 0.01 1 116 22 22 ASP H H 8.75 0.01 1 117 22 22 ASP HA H 4.96 0.01 1 118 22 22 ASP HB2 H 2.37 0.01 1 119 22 22 ASP HB3 H 2.97 0.01 1 120 23 23 TYR H H 7.39 0.01 1 121 23 23 TYR HA H 4.58 0.01 1 122 23 23 TYR HB2 H 3.28 0.01 1 123 23 23 TYR HB3 H 2.24 0.01 1 124 23 23 TYR HD1 H 6.49 0.01 3 125 23 23 TYR HD2 H 6.49 0.01 3 126 23 23 TYR HE1 H 6.10 0.01 3 127 23 23 TYR HE2 H 6.10 0.01 3 128 24 24 GLY HA2 H 3.42 0.01 2 129 24 24 GLY HA3 H 3.49 0.01 2 130 25 25 ASP H H 8.49 0.01 1 131 25 25 ASP HA H 4.55 0.01 1 132 25 25 ASP HB2 H 2.81 0.01 2 133 25 25 ASP HB3 H 3.27 0.01 2 134 26 26 GLY H H 8.52 0.01 1 135 26 26 GLY HA2 H 4.32 0.01 2 136 26 26 GLY HA3 H 4.41 0.01 2 137 27 27 LYS H H 8.23 0.01 1 138 27 27 LYS HA H 4.55 0.01 1 139 27 27 LYS HB2 H 1.38 0.01 1 140 27 27 LYS HB3 H 1.91 0.01 1 141 27 27 LYS HG2 H 1.12 0.01 2 142 27 27 LYS HG3 H 1.23 0.01 2 143 27 27 LYS HD2 H 1.47 0.01 2 144 27 27 LYS HD3 H 1.53 0.01 2 145 27 27 LYS HE2 H 2.91 0.01 2 146 27 27 LYS HE3 H 2.92 0.01 2 147 28 28 TRP H H 9.71 0.01 1 148 28 28 TRP HA H 5.08 0.01 1 149 28 28 TRP HB2 H 3.73 0.01 1 150 28 28 TRP HB3 H 3.02 0.01 1 151 28 28 TRP HD1 H 7.46 0.01 1 152 28 28 TRP HE1 H 10.68 0.01 1 153 28 28 TRP HE3 H 7.32 0.01 1 154 28 28 TRP HZ2 H 7.45 0.01 1 155 28 28 TRP HZ3 H 7.18 0.01 1 156 28 28 TRP HH2 H 7.33 0.01 1 157 29 29 VAL H H 8.85 0.01 1 158 29 29 VAL HA H 5.24 0.01 1 159 29 29 VAL HB H 1.56 0.01 1 160 29 29 VAL HG1 H 0.23 0.01 1 161 29 29 VAL HG2 H -0.06 0.01 1 162 30 30 ALA H H 8.85 0.01 1 163 30 30 ALA HA H 5.65 0.01 1 164 30 30 ALA HB H 1.59 0.01 1 165 31 31 GLN H H 8.98 0.01 1 166 31 31 GLN HA H 5.64 0.01 1 167 31 31 GLN HB2 H 1.88 0.01 2 168 31 31 GLN HB3 H 1.94 0.01 2 169 31 31 GLN HG2 H 2.27 0.01 2 170 31 31 GLN HG3 H 2.27 0.01 2 171 31 31 GLN HE21 H 6.74 0.01 2 172 31 31 GLN HE22 H 7.41 0.01 2 173 32 32 TRP H H 7.97 0.01 1 174 32 32 TRP HA H 5.17 0.01 1 175 32 32 TRP HB2 H 3.34 0.01 1 176 32 32 TRP HB3 H 3.75 0.01 1 177 32 32 TRP HD1 H 6.31 0.01 1 178 32 32 TRP HE1 H 4.69 0.01 1 179 32 32 TRP HE3 H 7.42 0.01 1 180 32 32 TRP HZ2 H 6.76 0.01 1 181 32 32 TRP HZ3 H 6.83 0.01 1 182 32 32 TRP HH2 H 6.97 0.01 1 183 33 33 ASP H H 8.66 0.01 1 184 33 33 ASP HA H 5.03 0.01 1 185 33 33 ASP HB2 H 2.70 0.01 1 186 33 33 ASP HB3 H 2.91 0.01 1 187 34 34 THR H H 8.01 0.01 1 188 34 34 THR HA H 5.13 0.01 1 189 34 34 THR HB H 4.12 0.01 1 190 34 34 THR HG1 H 3.79 0.01 1 191 34 34 THR HG2 H 0.92 0.01 1 192 35 35 ALA H H 8.66 0.01 1 193 35 35 ALA HA H 4.86 0.01 1 194 35 35 ALA HB H 1.59 0.01 1 195 36 36 VAL H H 7.57 0.01 1 196 36 36 VAL HA H 5.34 0.01 1 197 36 36 VAL HB H 1.54 0.01 1 198 36 36 VAL HG1 H 0.92 0.01 1 199 36 36 VAL HG2 H 0.76 0.01 1 200 37 37 PHE H H 8.99 0.01 1 201 37 37 PHE HA H 5.08 0.01 1 202 37 37 PHE HB2 H 2.99 0.01 1 203 37 37 PHE HB3 H 3.29 0.01 1 204 37 37 PHE HD1 H 6.85 0.01 3 205 37 37 PHE HD2 H 6.85 0.01 3 206 37 37 PHE HE1 H 7.05 0.01 3 207 37 37 PHE HE2 H 7.05 0.01 3 208 37 37 PHE HZ H 6.98 0.01 1 209 38 38 HIS H H 8.53 0.01 1 210 38 38 HIS HA H 4.12 0.01 1 211 38 38 HIS HB2 H 0.78 0.01 1 212 38 38 HIS HB3 H 2.47 0.01 1 213 38 38 HIS HD2 H 5.65 0.01 1 214 38 38 HIS HE1 H 8.34 0.01 1 215 39 39 THR H H 8.07 0.01 1 216 39 39 THR HA H 4.46 0.01 1 217 39 39 THR HB H 4.27 0.01 1 218 39 39 THR HG2 H 1.14 0.01 1 219 40 40 THR H H 7.49 0.01 1 220 40 40 THR HA H 4.04 0.01 1 221 40 40 THR HB H 4.15 0.01 1 222 40 40 THR HG2 H 1.13 0.01 1 stop_ save_