data_25553 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Docked structure between SUMO1 and ZZ-domain from CBP ; _BMRB_accession_number 25553 _BMRB_flat_file_name bmr25553.str _Entry_type original _Submission_date 2015-03-26 _Accession_date 2016-03-23 _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 Diehl C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 "13C chemical shifts" 14 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-25 update BMRB 'update entry citation' 2016-06-01 original author 'original release' stop_ _Original_release_date 2016-06-01 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Analysis of a Complex between Small Ubiquitin-like Modifier 1 (SUMO1) and the ZZ Domain of CREB-binding Protein (CBP/p300) Reveals a New Interaction Surface on SUMO ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27129204 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Diehl C. . . 2 Akke M. . . 3 Bekker-Jensen S. . . 4 Mailand N. . . 5 Streicher W. . . 6 Wikstrom M. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 24 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12658 _Page_last 12672 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SUMO1 and ZZ-domain from CBP' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 ZN_1 $entity_ZN ZN_2 $entity_ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11518.051 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MSDQEAKPSTEDLGDKKEGE YIKLKVIGQDSSEIHFKVKM TTHLKKLKESYCQRQGVPMN SLRFLFEGQRIADNHTPKEL GMEEEDVIEVYQEQTGHSTV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 ASP 4 4 GLN 5 5 GLU 6 6 ALA 7 7 LYS 8 8 PRO 9 9 SER 10 10 THR 11 11 GLU 12 12 ASP 13 13 LEU 14 14 GLY 15 15 ASP 16 16 LYS 17 17 LYS 18 18 GLU 19 19 GLY 20 20 GLU 21 21 TYR 22 22 ILE 23 23 LYS 24 24 LEU 25 25 LYS 26 26 VAL 27 27 ILE 28 28 GLY 29 29 GLN 30 30 ASP 31 31 SER 32 32 SER 33 33 GLU 34 34 ILE 35 35 HIS 36 36 PHE 37 37 LYS 38 38 VAL 39 39 LYS 40 40 MET 41 41 THR 42 42 THR 43 43 HIS 44 44 LEU 45 45 LYS 46 46 LYS 47 47 LEU 48 48 LYS 49 49 GLU 50 50 SER 51 51 TYR 52 52 CYS 53 53 GLN 54 54 ARG 55 55 GLN 56 56 GLY 57 57 VAL 58 58 PRO 59 59 MET 60 60 ASN 61 61 SER 62 62 LEU 63 63 ARG 64 64 PHE 65 65 LEU 66 66 PHE 67 67 GLU 68 68 GLY 69 69 GLN 70 70 ARG 71 71 ILE 72 72 ALA 73 73 ASP 74 74 ASN 75 75 HIS 76 76 THR 77 77 PRO 78 78 LYS 79 79 GLU 80 80 LEU 81 81 GLY 82 82 MET 83 83 GLU 84 84 GLU 85 85 GLU 86 86 ASP 87 87 VAL 88 88 ILE 89 89 GLU 90 90 VAL 91 91 TYR 92 92 GLN 93 93 GLU 94 94 GLN 95 95 THR 96 96 GLY 97 97 HIS 98 98 SER 99 99 THR 100 100 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 6315.152 _Mol_thiol_state 'all other bound' _Details . _Residue_count 53 _Mol_residue_sequence ; GQDRFVYTCNECKHHVETRW HCTVCEDYDLCINCYNTKSH AHKMVKWGLGLDD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 201 GLY 2 202 GLN 3 203 ASP 4 204 ARG 5 205 PHE 6 206 VAL 7 207 TYR 8 208 THR 9 209 CYS 10 210 ASN 11 211 GLU 12 212 CYS 13 213 LYS 14 214 HIS 15 215 HIS 16 216 VAL 17 217 GLU 18 218 THR 19 219 ARG 20 220 TRP 21 221 HIS 22 222 CYS 23 223 THR 24 224 VAL 25 225 CYS 26 226 GLU 27 227 ASP 28 228 TYR 29 229 ASP 30 230 LEU 31 231 CYS 32 232 ILE 33 233 ASN 34 234 CYS 35 235 TYR 36 236 ASN 37 237 THR 38 238 LYS 39 239 SER 40 240 HIS 41 241 ALA 42 242 HIS 43 243 LYS 44 244 MET 45 245 VAL 46 246 LYS 47 247 TRP 48 248 GLY 49 249 LEU 50 250 GLY 51 251 LEU 52 252 ASP 53 253 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 $entity_1 'recombinant technology' . Escherichia coli 'DE3 Rosetta' pNIC28 $entity_2 'recombinant technology' . Escherichia coli 'DE3 Rosetta' pNIC28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM MES pH 6.0, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . $entity_2 . mM . MES 20 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM MES pH 6.0, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 . mM . $entity_2 . mM . MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_IPAP-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N IPAP-HSQC' _Sample_label $sample_1 save_ save_15N_IPAP-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N IPAP-HSQC' _Sample_label $sample_2 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 . 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 4.7 na indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 na 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 '15N IPAP-HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_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 MET H H 8.647 . 1 2 1 1 MET N N 125.399 . 1 3 2 2 SER H H 8.456 . 1 4 2 2 SER CA C 58.536 . 1 5 2 2 SER N N 116.497 . 1 6 3 3 ASP H H 8.291 . 1 7 3 3 ASP N N 122.166 . 1 8 4 4 GLN H H 8.250 . 1 9 4 4 GLN N N 119.634 . 1 10 5 5 GLU H H 8.278 . 1 11 5 5 GLU N N 121.555 . 1 12 6 6 ALA H H 8.300 . 1 13 6 6 ALA N N 125.392 . 1 14 7 7 LYS H H 8.345 . 1 15 7 7 LYS CA C 61.997 . 1 16 7 7 LYS CB C 69.572 . 1 17 7 7 LYS N N 122.249 . 1 18 9 9 SER H H 8.648 . 1 19 9 9 SER N N 116.955 . 1 20 10 10 THR H H 8.306 . 1 21 10 10 THR N N 115.893 . 1 22 11 11 GLU H H 7.801 . 1 23 11 11 GLU CA C 64.005 . 1 24 11 11 GLU CB C 33.299 . 1 25 11 11 GLU N N 125.995 . 1 26 12 12 ASP H H 8.413 . 1 27 12 12 ASP CA C 54.261 . 1 28 12 12 ASP CB C 41.184 . 1 29 12 12 ASP N N 122.112 . 1 30 13 13 LEU H H 8.448 . 1 31 13 13 LEU CA C 55.626 . 1 32 13 13 LEU CB C 41.909 . 1 33 13 13 LEU N N 123.821 . 1 34 14 14 GLY H H 8.486 . 1 35 14 14 GLY N N 109.007 . 1 36 15 15 ASP H H 8.241 . 1 37 15 15 ASP N N 120.475 . 1 38 16 16 LYS H H 8.341 . 1 39 16 16 LYS N N 121.239 . 1 40 17 17 LYS H H 8.364 . 1 41 17 17 LYS N N 121.961 . 1 42 18 18 GLU H H 8.552 . 1 43 18 18 GLU N N 121.945 . 1 44 19 19 GLY H H 8.496 . 1 45 19 19 GLY N N 109.685 . 1 46 20 20 GLU H H 8.243 . 1 47 20 20 GLU N N 119.405 . 1 48 21 21 TYR H H 8.445 . 1 49 21 21 TYR N N 119.454 . 1 50 22 22 ILE H H 9.150 . 1 51 22 22 ILE N N 116.473 . 1 52 23 23 LYS H H 8.681 . 1 53 23 23 LYS N N 124.373 . 1 54 24 24 LEU H H 8.972 . 1 55 24 24 LEU N N 124.469 . 1 56 25 25 LYS H H 8.693 . 1 57 25 25 LYS N N 120.713 . 1 58 26 26 VAL H H 9.109 . 1 59 26 26 VAL N N 124.266 . 1 60 27 27 ILE H H 9.182 . 1 61 27 27 ILE N N 127.219 . 1 62 28 28 GLY H H 8.474 . 1 63 28 28 GLY N N 113.517 . 1 64 29 29 GLN H H 8.777 . 1 65 29 29 GLN N N 120.402 . 1 66 30 30 ASP H H 8.395 . 1 67 30 30 ASP N N 118.456 . 1 68 31 31 SER H H 8.037 . 1 69 31 31 SER N N 111.091 . 1 70 32 32 SER H H 8.129 . 1 71 32 32 SER N N 117.531 . 1 72 33 33 GLU H H 8.646 . 1 73 33 33 GLU N N 121.992 . 1 74 34 34 ILE H H 8.752 . 1 75 34 34 ILE N N 124.429 . 1 76 35 35 HIS H H 8.724 . 1 77 35 35 HIS N N 126.008 . 1 78 36 36 PHE H H 9.152 . 1 79 36 36 PHE N N 120.095 . 1 80 37 37 LYS H H 8.828 . 1 81 37 37 LYS N N 123.638 . 1 82 38 38 VAL H H 9.199 . 1 83 38 38 VAL N N 119.691 . 1 84 40 40 MET H H 8.636 . 1 85 40 40 MET N N 120.339 . 1 86 41 41 THR H H 7.004 . 1 87 41 41 THR N N 130.421 . 1 88 42 42 THR H H 7.212 . 1 89 42 42 THR N N 120.469 . 1 90 43 43 HIS H H 8.236 . 1 91 43 43 HIS N N 116.909 . 1 92 44 44 LEU H H 9.373 . 1 93 44 44 LEU N N 124.587 . 1 94 45 45 LYS H H 8.581 . 1 95 45 45 LYS N N 121.350 . 1 96 46 46 LYS H H 7.447 . 1 97 46 46 LYS N N 114.002 . 1 98 47 47 LEU H H 6.757 . 1 99 47 47 LEU N N 121.848 . 1 100 48 48 LYS H H 7.641 . 1 101 48 48 LYS N N 118.450 . 1 102 49 49 GLU H H 8.601 . 1 103 49 49 GLU N N 120.214 . 1 104 50 50 SER H H 8.066 . 1 105 50 50 SER N N 116.063 . 1 106 51 51 TYR H H 8.990 . 1 107 51 51 TYR N N 121.658 . 1 108 52 52 CYS H H 8.454 . 1 109 52 52 CYS N N 117.818 . 1 110 53 53 GLN H H 8.302 . 1 111 53 53 GLN N N 118.730 . 1 112 54 54 ARG H H 7.984 . 1 113 54 54 ARG N N 120.164 . 1 114 55 55 GLN H H 7.796 . 1 115 55 55 GLN N N 114.277 . 1 116 56 56 GLY H H 7.927 . 1 117 56 56 GLY N N 109.154 . 1 118 57 57 VAL H H 7.586 . 1 119 57 57 VAL N N 112.596 . 1 120 59 59 MET H H 8.658 . 1 121 59 59 MET N N 125.439 . 1 122 60 60 ASN H H 8.644 . 1 123 60 60 ASN N N 113.488 . 1 124 61 61 SER H H 7.972 . 1 125 61 61 SER N N 114.354 . 1 126 62 62 LEU H H 7.500 . 1 127 62 62 LEU N N 121.938 . 1 128 63 63 ARG H H 8.989 . 1 129 63 63 ARG N N 121.523 . 1 130 64 64 PHE H H 8.922 . 1 131 64 64 PHE N N 123.031 . 1 132 65 65 LEU H H 9.765 . 1 133 65 65 LEU CA C 53.268 . 1 134 65 65 LEU N N 124.233 . 1 135 66 66 PHE H H 8.992 . 1 136 66 66 PHE N N 119.418 . 1 137 67 67 GLU H H 9.421 . 1 138 67 67 GLU N N 129.229 . 1 139 68 68 GLY H H 8.901 . 1 140 68 68 GLY N N 133.446 . 1 141 69 69 GLN H H 8.026 . 1 142 69 69 GLN N N 120.668 . 1 143 70 70 ARG H H 8.842 . 1 144 70 70 ARG N N 124.718 . 1 145 71 71 ILE H H 8.943 . 1 146 71 71 ILE N N 126.632 . 1 147 72 72 ALA H H 11.082 . 1 148 72 72 ALA N N 109.283 . 1 149 73 73 ASP H H 8.813 . 1 150 73 73 ASP N N 120.436 . 1 151 74 74 ASN H H 7.754 . 1 152 74 74 ASN N N 109.502 . 1 153 75 75 HIS H H 7.152 . 1 154 75 75 HIS CB C 33.557 . 1 155 75 75 HIS N N 119.774 . 1 156 76 76 THR H H 7.353 . 1 157 76 76 THR CA C 57.529 . 1 158 76 76 THR N N 108.335 . 1 159 78 78 LYS H H 8.118 . 1 160 78 78 LYS N N 115.350 . 1 161 79 79 GLU H H 7.980 . 1 162 79 79 GLU CB C 36.135 . 1 163 79 79 GLU N N 120.853 . 1 164 80 80 LEU H H 7.488 . 1 165 80 80 LEU N N 115.048 . 1 166 81 81 GLY H H 7.680 . 1 167 81 81 GLY N N 108.185 . 1 168 82 82 MET H H 7.679 . 1 169 82 82 MET N N 117.789 . 1 170 83 83 GLU H H 9.294 . 1 171 83 83 GLU N N 120.994 . 1 172 84 84 GLU H H 8.338 . 1 173 84 84 GLU N N 119.709 . 1 174 85 85 GLU H H 9.389 . 1 175 85 85 GLU CA C 58.580 . 1 176 85 85 GLU N N 118.776 . 1 177 86 86 ASP H H 7.977 . 1 178 86 86 ASP N N 120.870 . 1 179 87 87 VAL H H 8.397 . 1 180 87 87 VAL N N 114.496 . 1 181 88 88 ILE H H 9.225 . 1 182 88 88 ILE N N 127.112 . 1 183 89 89 GLU H H 8.864 . 1 184 89 89 GLU N N 125.965 . 1 185 90 90 VAL H H 7.891 . 1 186 90 90 VAL N N 120.387 . 1 187 92 92 GLN H H 8.765 . 1 188 92 92 GLN N N 120.844 . 1 189 93 93 GLU H H 8.647 . 1 190 93 93 GLU N N 125.444 . 1 191 94 94 GLN H H 8.817 . 1 192 94 94 GLN N N 122.909 . 1 193 95 95 THR H H 8.445 . 1 194 95 95 THR N N 115.903 . 1 195 96 96 GLY H H 8.561 . 1 196 96 96 GLY N N 111.388 . 1 197 97 97 HIS H H 8.355 . 1 198 97 97 HIS N N 108.599 . 1 stop_ save_