data_27600 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ghrelin Binding at its G Protein-Coupled Receptor ; _BMRB_accession_number 27600 _BMRB_flat_file_name bmr27600.str _Entry_type original _Submission_date 2018-09-07 _Accession_date 2018-09-07 _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 Bender Brian J. . 2 Vortmeier Gerrit . . 3 Ernicke Stefan . . 4 Bosse Mathias . . 5 Kaiser Anette . . 6 Els-Heindl Sylvia . . 7 Krug Ulrike . . 8 Beck-Sickinger Annette . . 9 Meiler Jens . . 10 Huster Daniel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "13C chemical shifts" 32 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-21 update BMRB 'update entry citation' 2019-01-29 original author 'original release' stop_ _Original_release_date 2018-09-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Model of Ghrelin Bound to its G Protein-Coupled Receptor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30686667 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bender Brian J. . 2 Vortmeier Gerrit . . 3 Ernicke Stefan . . 4 Bosse Mathias . . 5 Kaiser Anette . . 6 Els-Heindl Sylvia . . 7 Krug Ulrike . . 8 Beck-Sickinger Annette . . 9 Meiler Jens . . 10 Huster Daniel . . stop_ _Journal_abbreviation Structure _Journal_volume 27 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 537 _Page_last 544 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ghrelin/GHSR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ghrelin $Ghrelin GHSR $GHSR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Bound to its G Protein-Coupled Receptor' save_ ######################## # Monomeric polymers # ######################## save_Ghrelin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ghrelin _Molecular_mass . _Mol_thiol_state 'not present' _Details 'The residue 3 is serine n-octanoyl.' ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GSSFLSPEHQRVQQRKESKK PPAKLQPR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 PHE 5 LEU 6 SER 7 PRO 8 GLU 9 HIS 10 GLN 11 ARG 12 VAL 13 GLN 14 GLN 15 ARG 16 LYS 17 GLU 18 SER 19 LYS 20 LYS 21 PRO 22 PRO 23 ALA 24 LYS 25 LEU 26 GLN 27 PRO 28 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_GHSR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GHSR _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 380 _Mol_residue_sequence ; GHSRMWNATPSEEPGFNLTL ADLDWDASPGNDSLGDELLQ LFPAPLLAGVTATCVALFVV GIAGNLLTMLVVSRFRELRT TTNLYLSSMAFSDLLIFLCM PLDLVRLWQYRPWNFGDLLC KLFQFVSESCTYATVLTITA LSVERYFAICFPLRAKVVVT KGRVKLVIFVIWAVAFCSAG PIFVLVGVEHENGTDPWDTN ECRPTEFAVRSGLLTVMVWV SSIFFFLPVFCLTVLYSLIG RKLWRRRRGDAVVGASLRDQ NHKQTVKMLAVVVFAFILCW LPFHVGRYLFSKSFEPGSLE IAQISQYCNLVSFVLFYLSA AINPILYNIMSKKYRVAVFR LLGFEPFSQRKLSTLKDESS RAWTESSINTLEHHHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 SER 4 ARG 5 MET 6 TRP 7 ASN 8 ALA 9 THR 10 PRO 11 SER 12 GLU 13 GLU 14 PRO 15 GLY 16 PHE 17 ASN 18 LEU 19 THR 20 LEU 21 ALA 22 ASP 23 LEU 24 ASP 25 TRP 26 ASP 27 ALA 28 SER 29 PRO 30 GLY 31 ASN 32 ASP 33 SER 34 LEU 35 GLY 36 ASP 37 GLU 38 LEU 39 LEU 40 GLN 41 LEU 42 PHE 43 PRO 44 ALA 45 PRO 46 LEU 47 LEU 48 ALA 49 GLY 50 VAL 51 THR 52 ALA 53 THR 54 CYS 55 VAL 56 ALA 57 LEU 58 PHE 59 VAL 60 VAL 61 GLY 62 ILE 63 ALA 64 GLY 65 ASN 66 LEU 67 LEU 68 THR 69 MET 70 LEU 71 VAL 72 VAL 73 SER 74 ARG 75 PHE 76 ARG 77 GLU 78 LEU 79 ARG 80 THR 81 THR 82 THR 83 ASN 84 LEU 85 TYR 86 LEU 87 SER 88 SER 89 MET 90 ALA 91 PHE 92 SER 93 ASP 94 LEU 95 LEU 96 ILE 97 PHE 98 LEU 99 CYS 100 MET 101 PRO 102 LEU 103 ASP 104 LEU 105 VAL 106 ARG 107 LEU 108 TRP 109 GLN 110 TYR 111 ARG 112 PRO 113 TRP 114 ASN 115 PHE 116 GLY 117 ASP 118 LEU 119 LEU 120 CYS 121 LYS 122 LEU 123 PHE 124 GLN 125 PHE 126 VAL 127 SER 128 GLU 129 SER 130 CYS 131 THR 132 TYR 133 ALA 134 THR 135 VAL 136 LEU 137 THR 138 ILE 139 THR 140 ALA 141 LEU 142 SER 143 VAL 144 GLU 145 ARG 146 TYR 147 PHE 148 ALA 149 ILE 150 CYS 151 PHE 152 PRO 153 LEU 154 ARG 155 ALA 156 LYS 157 VAL 158 VAL 159 VAL 160 THR 161 LYS 162 GLY 163 ARG 164 VAL 165 LYS 166 LEU 167 VAL 168 ILE 169 PHE 170 VAL 171 ILE 172 TRP 173 ALA 174 VAL 175 ALA 176 PHE 177 CYS 178 SER 179 ALA 180 GLY 181 PRO 182 ILE 183 PHE 184 VAL 185 LEU 186 VAL 187 GLY 188 VAL 189 GLU 190 HIS 191 GLU 192 ASN 193 GLY 194 THR 195 ASP 196 PRO 197 TRP 198 ASP 199 THR 200 ASN 201 GLU 202 CYS 203 ARG 204 PRO 205 THR 206 GLU 207 PHE 208 ALA 209 VAL 210 ARG 211 SER 212 GLY 213 LEU 214 LEU 215 THR 216 VAL 217 MET 218 VAL 219 TRP 220 VAL 221 SER 222 SER 223 ILE 224 PHE 225 PHE 226 PHE 227 LEU 228 PRO 229 VAL 230 PHE 231 CYS 232 LEU 233 THR 234 VAL 235 LEU 236 TYR 237 SER 238 LEU 239 ILE 240 GLY 241 ARG 242 LYS 243 LEU 244 TRP 245 ARG 246 ARG 247 ARG 248 ARG 249 GLY 250 ASP 251 ALA 252 VAL 253 VAL 254 GLY 255 ALA 256 SER 257 LEU 258 ARG 259 ASP 260 GLN 261 ASN 262 HIS 263 LYS 264 GLN 265 THR 266 VAL 267 LYS 268 MET 269 LEU 270 ALA 271 VAL 272 VAL 273 VAL 274 PHE 275 ALA 276 PHE 277 ILE 278 LEU 279 CYS 280 TRP 281 LEU 282 PRO 283 PHE 284 HIS 285 VAL 286 GLY 287 ARG 288 TYR 289 LEU 290 PHE 291 SER 292 LYS 293 SER 294 PHE 295 GLU 296 PRO 297 GLY 298 SER 299 LEU 300 GLU 301 ILE 302 ALA 303 GLN 304 ILE 305 SER 306 GLN 307 TYR 308 CYS 309 ASN 310 LEU 311 VAL 312 SER 313 PHE 314 VAL 315 LEU 316 PHE 317 TYR 318 LEU 319 SER 320 ALA 321 ALA 322 ILE 323 ASN 324 PRO 325 ILE 326 LEU 327 TYR 328 ASN 329 ILE 330 MET 331 SER 332 LYS 333 LYS 334 TYR 335 ARG 336 VAL 337 ALA 338 VAL 339 PHE 340 ARG 341 LEU 342 LEU 343 GLY 344 PHE 345 GLU 346 PRO 347 PHE 348 SER 349 GLN 350 ARG 351 LYS 352 LEU 353 SER 354 THR 355 LEU 356 LYS 357 ASP 358 GLU 359 SER 360 SER 361 ARG 362 ALA 363 TRP 364 THR 365 GLU 366 SER 367 SER 368 ILE 369 ASN 370 THR 371 LEU 372 GLU 373 HIS 374 HIS 375 HIS 376 HIS 377 HIS 378 HIS 379 HIS 380 HIS 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 $Ghrelin . . . . . . 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 _Details $Ghrelin 'chemical synthesis' . . . . . 'Solid-phase peptide synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details 'DMPC/DHPC-c7 bilayers (q>10)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ghrelin 0.2 uM 0.1 0.3 'G1,S2,S3,F4,L5,S6,P7,E8,Q10,V12,Q14,P22,A23,P27 [U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_SQ/DQ_(Inadequate_type)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D SQ/DQ (Inadequate type)' _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 . pH pressure 1 . atm temperature 273 . 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 t-boc-Glycine C 13 'Carboxyl carbon' ppm 176.45 external 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D SQ/DQ (Inadequate type)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ghrelin _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 2 2 SER CA C 56.7 0.5 1 2 2 2 SER CB C 63.6 0.5 1 3 3 3 SER CA C 55.8 0.5 1 4 3 3 SER CB C 64.9 0.5 1 5 4 4 PHE CA C 57.5 0.4 1 6 4 4 PHE CB C 37.8 0.7 1 7 5 5 LEU CA C 52.8 0.5 1 8 5 5 LEU CB C 40.5 0.5 1 9 6 6 SER CA C 54.6 0.5 1 10 6 6 SER CB C 61.2 0.5 1 11 7 7 PRO CA C 61.8 0.5 9 12 7 7 PRO CB C 30.3 0.5 9 13 8 8 GLU CA C 57.0 0.5 9 14 8 8 GLU CB C 26.1 0.5 1 15 10 10 GLN CA C 59.0 0.5 1 16 10 10 GLN CB C 30.0 0.5 1 17 12 12 VAL CA C 64.5 0.1 1 18 12 12 VAL CB C 30.3 0.0 1 19 12 12 VAL CG1 C 19.8 0.1 1 20 12 12 VAL CG2 C 19.8 0.1 1 21 14 14 GLN CA C 56.0 0.5 9 22 14 14 GLN CB C 26.0 0.5 1 23 22 22 PRO CA C 61.0 0.5 1 24 22 22 PRO CB C 27.1 0.5 1 25 23 23 ALA CA C 50.5 0.1 1 26 23 23 ALA CB C 17.2 0.0 1 27 27 27 PRO CA C 61.1 0.5 1 28 27 27 PRO CB C 30.9 0.5 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D SQ/DQ (Inadequate type)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Ghrelin _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 7 7 PRO CA C 64.3 0.5 9 2 7 7 PRO CB C 29.6 0.5 9 3 8 8 GLU CA C 54.7 0.5 9 4 14 14 GLN CA C 54.1 0.5 9 stop_ save_