data_6733 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The structure of human CD23 and its interactions with IgE and CD21 ; _BMRB_accession_number 6733 _BMRB_flat_file_name bmr6733.str _Entry_type original _Submission_date 2005-07-19 _Accession_date 2005-07-19 _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 Hibbert Richard G. . 2 Teriete Peter . . 3 McDonnell James M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 129 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6732 derCD23 6734 'derCD23 complex with CD21' 6735 'derCD23 complex with IgE' stop_ _Original_release_date 2005-10-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of human CD23 and its interactions with IgE and CD21' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16172256 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hibbert Richard G. . 2 Teriete Peter . . 3 Grundy Gabrielle J. . 4 Beavil Rebecca L. . 5 Reljic Rajko . . 6 Holers V. Michael . 7 Hannan Jonathan P. . 8 Sutton Brian J. . 9 Gould Hannah J. . 10 McDonnell James M. . stop_ _Journal_abbreviation 'J. Exp. Med.' _Journal_volume 202 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 751 _Page_last 760 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name derCD23 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label derCD23 $derCD23 'CALCIUM (II) ION' $CA stop_ _System_molecular_weight 16000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_derCD23 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common derCD23 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 143 _Mol_residue_sequence ; SGFVCNTCPEKWINFQRKCY YFGKGTKQWVHARYACDDME GQLVSIHSPEEQDFLTKHAS HTGSWIGLRNLDLKGEFIWV DGSHVDYSNWAPGEPTSRSQ GEDCVMMRGSGRWNDAFCDR KLGAWVCDRLATCTPPASEG SAE ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 PHE 4 VAL 5 CYS 6 ASN 7 THR 8 CYS 9 PRO 10 GLU 11 LYS 12 TRP 13 ILE 14 ASN 15 PHE 16 GLN 17 ARG 18 LYS 19 CYS 20 TYR 21 TYR 22 PHE 23 GLY 24 LYS 25 GLY 26 THR 27 LYS 28 GLN 29 TRP 30 VAL 31 HIS 32 ALA 33 ARG 34 TYR 35 ALA 36 CYS 37 ASP 38 ASP 39 MET 40 GLU 41 GLY 42 GLN 43 LEU 44 VAL 45 SER 46 ILE 47 HIS 48 SER 49 PRO 50 GLU 51 GLU 52 GLN 53 ASP 54 PHE 55 LEU 56 THR 57 LYS 58 HIS 59 ALA 60 SER 61 HIS 62 THR 63 GLY 64 SER 65 TRP 66 ILE 67 GLY 68 LEU 69 ARG 70 ASN 71 LEU 72 ASP 73 LEU 74 LYS 75 GLY 76 GLU 77 PHE 78 ILE 79 TRP 80 VAL 81 ASP 82 GLY 83 SER 84 HIS 85 VAL 86 ASP 87 TYR 88 SER 89 ASN 90 TRP 91 ALA 92 PRO 93 GLY 94 GLU 95 PRO 96 THR 97 SER 98 ARG 99 SER 100 GLN 101 GLY 102 GLU 103 ASP 104 CYS 105 VAL 106 MET 107 MET 108 ARG 109 GLY 110 SER 111 GLY 112 ARG 113 TRP 114 ASN 115 ASP 116 ALA 117 PHE 118 CYS 119 ASP 120 ARG 121 LYS 122 LEU 123 GLY 124 ALA 125 TRP 126 VAL 127 CYS 128 ASP 129 ARG 130 LEU 131 ALA 132 THR 133 CYS 134 THR 135 PRO 136 PRO 137 ALA 138 SER 139 GLU 140 GLY 141 SER 142 ALA 143 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _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 Jun 15 15:31:50 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? 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 $derCD23 Human 9606 Eukaryota Metazoa Homo sapiens 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 $derCD23 'recombinant technology' . . . . . 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 $derCD23 . mM . $CA . mM . stop_ save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 0.005 M pH 6.8 0.05 pH temperature 308 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 protons ppm 4.69 external direct . . . 1.0 $entry_citation $entry_citation urea N 15 guanidinyl ppm 79.6 external direct . . . 1.0 $entry_citation $entry_citation 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_with_Calcium _Saveframe_category assigned_chemical_shifts _Details '1H15N chemical shifts of end point of calcium titration' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name derCD23 _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 4 4 VAL H H 8.340 0.000 . 2 4 4 VAL N N 122.204 0.000 . 3 6 6 ASN H H 8.573 0.000 . 4 6 6 ASN N N 124.048 0.000 . 5 7 7 THR H H 8.052 0.000 . 6 7 7 THR N N 116.761 0.000 . 7 8 8 CYS H H 9.333 0.000 . 8 8 8 CYS N N 126.793 0.000 . 9 10 10 GLU H H 8.536 0.000 . 10 10 10 GLU N N 121.738 0.000 . 11 11 11 LYS H H 8.789 0.000 . 12 11 11 LYS N N 115.249 0.000 . 13 12 12 TRP H H 8.522 0.000 . 14 12 12 TRP HE1 H 10.437 0.000 . 15 12 12 TRP N N 119.745 0.000 . 16 12 12 TRP NE1 N 132.396 0.000 . 17 13 13 ILE H H 9.837 0.000 . 18 13 13 ILE N N 120.621 0.000 . 19 14 14 ASN H H 9.095 0.000 . 20 14 14 ASN HD21 H 7.198 0.000 . 21 14 14 ASN HD22 H 6.412 0.000 . 22 14 14 ASN N N 125.690 0.000 . 23 14 14 ASN ND2 N 109.295 0.008 . 24 15 15 PHE H H 8.374 0.000 . 25 15 15 PHE N N 124.470 0.000 . 26 16 16 GLN H H 8.604 0.000 . 27 16 16 GLN HE21 H 7.011 0.000 . 28 16 16 GLN HE22 H 6.851 0.000 . 29 16 16 GLN N N 125.347 0.000 . 30 16 16 GLN NE2 N 110.420 0.005 . 31 18 18 LYS H H 8.070 0.000 . 32 18 18 LYS N N 119.109 0.000 . 33 19 19 CYS H H 8.948 0.000 . 34 19 19 CYS N N 119.111 0.000 . 35 20 20 TYR H H 9.746 0.000 . 36 20 20 TYR N N 120.318 0.000 . 37 21 21 TYR H H 8.494 0.000 . 38 21 21 TYR N N 123.687 0.000 . 39 22 22 PHE H H 7.616 0.000 . 40 22 22 PHE N N 127.606 0.000 . 41 23 23 GLY H H 7.776 0.000 . 42 23 23 GLY N N 112.372 0.000 . 43 24 24 LYS H H 7.636 0.000 . 44 24 24 LYS N N 121.167 0.000 . 45 25 25 GLY H H 8.049 0.000 . 46 25 25 GLY N N 114.256 0.000 . 47 28 28 GLN H H 7.365 0.000 . 48 28 28 GLN N N 122.967 0.000 . 49 29 29 TRP H H 7.462 0.000 . 50 29 29 TRP HE1 H 10.437 0.000 . 51 29 29 TRP N N 122.937 0.000 . 52 29 29 TRP NE1 N 128.992 0.000 . 53 30 30 VAL H H 9.270 0.000 . 54 30 30 VAL N N 115.110 0.000 . 55 31 31 HIS H H 6.351 0.000 . 56 31 31 HIS N N 118.174 0.000 . 57 32 32 ALA H H 7.928 0.000 . 58 32 32 ALA N N 126.508 0.000 . 59 33 33 ARG H H 7.711 0.000 . 60 33 33 ARG N N 120.018 0.000 . 61 34 34 TYR H H 7.879 0.000 . 62 34 34 TYR N N 118.679 0.000 . 63 35 35 ALA H H 7.819 0.000 . 64 35 35 ALA N N 122.807 0.000 . 65 36 36 CYS H H 7.829 0.000 . 66 36 36 CYS N N 113.662 0.000 . 67 37 37 ASP H H 7.982 0.000 . 68 37 37 ASP N N 123.916 0.000 . 69 38 38 ASP H H 8.530 0.000 . 70 38 38 ASP N N 120.823 0.000 . 71 39 39 MET H H 7.411 0.000 . 72 39 39 MET N N 116.962 0.000 . 73 40 40 GLU H H 8.038 0.000 . 74 40 40 GLU N N 112.866 0.000 . 75 41 41 GLY H H 8.040 0.000 . 76 41 41 GLY N N 105.842 0.000 . 77 42 42 GLN H H 8.982 0.000 . 78 42 42 GLN HE21 H 7.881 0.000 . 79 42 42 GLN HE22 H 6.652 0.000 . 80 42 42 GLN N N 116.486 0.000 . 81 42 42 GLN NE2 N 112.183 0.009 . 82 43 43 LEU H H 8.517 0.000 . 83 43 43 LEU N N 125.332 0.000 . 84 44 44 VAL H H 8.221 0.000 . 85 44 44 VAL N N 120.711 0.000 . 86 45 45 SER H H 8.053 0.000 . 87 45 45 SER N N 120.869 0.000 . 88 46 46 ILE H H 3.428 0.000 . 89 46 46 ILE N N 117.641 0.000 . 90 47 47 HIS H H 8.779 0.000 . 91 47 47 HIS N N 120.865 0.000 . 92 48 48 SER H H 7.160 0.000 . 93 48 48 SER N N 111.770 0.000 . 94 50 50 GLU H H 8.892 0.000 . 95 50 50 GLU N N 119.106 0.000 . 96 51 51 GLU H H 7.835 0.000 . 97 51 51 GLU N N 121.695 0.000 . 98 52 52 GLN H H 7.733 0.000 . 99 52 52 GLN HE21 H 7.116 0.000 . 100 52 52 GLN HE22 H 6.464 0.000 . 101 52 52 GLN N N 118.115 0.000 . 102 52 52 GLN NE2 N 115.541 0.014 . 103 53 53 ASP H H 8.594 0.000 . 104 53 53 ASP N N 120.156 0.000 . 105 54 54 PHE H H 7.325 0.000 . 106 54 54 PHE N N 119.999 0.000 . 107 55 55 LEU H H 8.004 0.000 . 108 55 55 LEU N N 119.541 0.000 . 109 56 56 THR H H 8.982 0.000 . 110 56 56 THR N N 116.486 0.000 . 111 57 57 LYS H H 7.296 0.000 . 112 57 57 LYS N N 118.174 0.000 . 113 58 58 HIS H H 6.904 0.000 . 114 58 58 HIS N N 114.492 0.000 . 115 59 59 ALA H H 7.331 0.000 . 116 59 59 ALA N N 122.988 0.000 . 117 60 60 SER H H 8.511 0.000 . 118 60 60 SER N N 114.006 0.000 . 119 63 63 GLY H H 7.026 0.000 . 120 63 63 GLY N N 109.317 0.000 . 121 64 64 SER H H 8.581 0.000 . 122 64 64 SER N N 114.443 0.000 . 123 65 65 TRP H H 8.374 0.000 . 124 65 65 TRP HE1 H 10.326 0.000 . 125 65 65 TRP N N 124.470 0.000 . 126 65 65 TRP NE1 N 129.474 0.000 . 127 66 66 ILE H H 8.141 0.000 . 128 66 66 ILE N N 110.128 0.000 . 129 67 67 GLY H H 9.504 0.000 . 130 67 67 GLY N N 110.020 0.000 . 131 68 68 LEU H H 7.342 0.000 . 132 68 68 LEU N N 125.446 0.000 . 133 69 69 ARG H H 7.569 0.000 . 134 69 69 ARG N N 120.380 0.000 . 135 70 70 ASN H H 8.852 0.000 . 136 70 70 ASN HD21 H 6.727 0.000 . 137 70 70 ASN HD22 H 6.272 0.000 . 138 70 70 ASN N N 122.398 0.000 . 139 70 70 ASN ND2 N 108.631 0.002 . 140 71 71 LEU H H 7.858 0.000 . 141 71 71 LEU N N 126.826 0.000 . 142 74 74 LYS H H 7.747 0.000 . 143 74 74 LYS N N 116.915 0.000 . 144 75 75 GLY H H 8.561 0.000 . 145 75 75 GLY N N 108.782 0.000 . 146 76 76 GLU H H 7.463 0.000 . 147 76 76 GLU N N 118.883 0.000 . 148 77 77 PHE H H 8.693 0.000 . 149 77 77 PHE N N 123.440 0.000 . 150 78 78 ILE H H 8.443 0.000 . 151 78 78 ILE N N 123.038 0.000 . 152 79 79 TRP H H 8.677 0.000 . 153 79 79 TRP HE1 H 10.117 0.000 . 154 79 79 TRP N N 130.123 0.000 . 155 79 79 TRP NE1 N 129.115 0.000 . 156 80 80 VAL H H 9.071 0.000 . 157 80 80 VAL N N 117.791 0.000 . 158 81 81 ASP H H 7.772 0.000 . 159 81 81 ASP N N 118.361 0.000 . 160 82 82 GLY H H 8.788 0.000 . 161 82 82 GLY N N 109.929 0.000 . 162 83 83 SER H H 8.543 0.000 . 163 83 83 SER N N 117.816 0.000 . 164 84 84 HIS H H 8.465 0.000 . 165 84 84 HIS N N 118.359 0.000 . 166 85 85 VAL H H 9.233 0.000 . 167 85 85 VAL N N 121.660 0.000 . 168 86 86 ASP H H 9.084 0.000 . 169 86 86 ASP N N 128.976 0.000 . 170 87 87 TYR H H 10.023 0.000 . 171 87 87 TYR N N 125.695 0.000 . 172 88 88 SER H H 7.193 0.000 . 173 88 88 SER N N 118.947 0.000 . 174 89 89 ASN H H 2.610 0.000 . 175 89 89 ASN HD21 H 7.084 0.000 . 176 89 89 ASN HD22 H 6.062 0.000 . 177 89 89 ASN N N 115.250 0.000 . 178 89 89 ASN ND2 N 111.894 0.327 . 179 90 90 TRP H H 7.459 0.000 . 180 90 90 TRP HE1 H 10.223 0.000 . 181 90 90 TRP N N 120.484 0.000 . 182 90 90 TRP NE1 N 128.031 0.000 . 183 91 91 ALA H H 9.415 0.000 . 184 91 91 ALA N N 126.304 0.000 . 185 94 94 GLU H H 7.947 0.000 . 186 94 94 GLU N N 119.278 0.000 . 187 96 96 THR H H 7.748 0.000 . 188 96 96 THR N N 119.902 0.000 . 189 104 104 CYS H H 8.465 0.000 . 190 104 104 CYS N N 118.359 0.000 . 191 105 105 VAL H H 7.459 0.000 . 192 105 105 VAL N N 120.484 0.000 . 193 106 106 MET H H 8.779 0.000 . 194 106 106 MET N N 120.865 0.000 . 195 107 107 MET H H 9.455 0.000 . 196 107 107 MET N N 119.768 0.000 . 197 108 108 ARG H H 9.095 0.000 . 198 108 108 ARG N N 125.690 0.000 . 199 111 111 GLY H H 8.293 0.000 . 200 111 111 GLY N N 112.344 0.000 . 201 112 112 ARG H H 7.277 0.000 . 202 112 112 ARG N N 116.304 0.000 . 203 113 113 TRP H H 8.414 0.000 . 204 113 113 TRP HE1 H 10.944 0.000 . 205 113 113 TRP N N 120.244 0.000 . 206 113 113 TRP NE1 N 130.186 0.000 . 207 114 114 ASN H H 9.210 0.000 . 208 114 114 ASN HD21 H 7.355 0.000 . 209 114 114 ASN HD22 H 6.622 0.000 . 210 114 114 ASN N N 116.559 0.000 . 211 114 114 ASN ND2 N 110.084 0.014 . 212 115 115 ASP H H 9.198 0.000 . 213 115 115 ASP N N 123.155 0.000 . 214 116 116 ALA H H 9.512 0.000 . 215 116 116 ALA N N 127.248 0.000 . 216 117 117 PHE H H 8.481 0.000 . 217 117 117 PHE N N 119.600 0.000 . 218 118 118 CYS H H 9.024 0.000 . 219 118 118 CYS N N 120.520 0.000 . 220 119 119 ASP H H 8.610 0.000 . 221 119 119 ASP N N 117.288 0.000 . 222 120 120 ARG H H 7.917 0.000 . 223 120 120 ARG N N 122.679 0.000 . 224 121 121 LYS H H 8.464 0.000 . 225 121 121 LYS N N 122.195 0.000 . 226 122 122 LEU H H 8.044 0.000 . 227 122 122 LEU N N 124.754 0.000 . 228 124 124 ALA H H 7.444 0.000 . 229 124 124 ALA N N 119.087 0.000 . 230 125 125 TRP H H 7.625 0.000 . 231 125 125 TRP HE1 H 10.376 0.000 . 232 125 125 TRP N N 116.191 0.000 . 233 125 125 TRP NE1 N 132.131 0.000 . 234 126 126 VAL H H 7.296 0.000 . 235 126 126 VAL N N 118.174 0.000 . 236 127 127 CYS H H 9.198 0.000 . 237 127 127 CYS N N 123.155 0.000 . 238 128 128 ASP H H 10.264 0.000 . 239 128 128 ASP N N 120.333 0.000 . 240 129 129 ARG H H 7.998 0.000 . 241 129 129 ARG N N 110.754 0.000 . 242 130 130 LEU H H 8.572 0.000 . 243 130 130 LEU N N 121.410 0.000 . 244 131 131 ALA H H 8.250 0.000 . 245 131 131 ALA N N 124.812 0.000 . 246 132 132 THR H H 8.700 0.000 . 247 132 132 THR N N 114.520 0.000 . 248 133 133 CYS H H 9.224 0.000 . 249 133 133 CYS N N 125.349 0.000 . 250 143 143 GLU H H 7.918 0.000 . 251 143 143 GLU N N 125.273 0.000 . stop_ save_