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pdb_00017w41-extended_PDB_CCD_codes-model.cif
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data_PDB_000017W41
#
_entry.id PDB_000017W41
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 5.365
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
loop_
_database_2.database_id
_database_2.database_code
_database_2.pdbx_database_accession
_database_2.pdbx_DOI
PDB PDB_000017W41 pdb_00017w41 10.2210/pdb7w41/pdb
WWPDB D_1300025936 ? ?
#
_pdbx_database_status.status_code REL
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.entry_id PDB_000017W41
_pdbx_database_status.recvd_initial_deposition_date 2021-11-26
_pdbx_database_status.SG_entry N
_pdbx_database_status.deposit_site PDBJ
_pdbx_database_status.process_site PDBJ
_pdbx_database_status.status_code_cs ?
_pdbx_database_status.status_code_nmr_data ?
_pdbx_database_status.methods_development_category ?
_pdbx_database_status.pdb_format_compatible Y
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
_audit_author.identifier_ORCID
'Peng, S.' 1 ?
'Zhan, Y.' 2 ?
'Zhang, H.' 3 0000-0003-4879-2951
#
_citation.abstract ?
_citation.abstract_id_CAS ?
_citation.book_id_ISBN ?
_citation.book_publisher ?
_citation.book_publisher_city ?
_citation.book_title ?
_citation.coordinate_linkage ?
_citation.country US
_citation.database_id_Medline ?
_citation.details ?
_citation.id primary
_citation.journal_abbrev Proc.Natl.Acad.Sci.USA
_citation.journal_id_ASTM PNASA6
_citation.journal_id_CSD 0040
_citation.journal_id_ISSN 1091-6490
_citation.journal_full ?
_citation.journal_issue ?
_citation.journal_volume 120
_citation.language ?
_citation.page_first e2216230120
_citation.page_last e2216230120
_citation.title
'Structures of human gastrin-releasing peptide receptors bound to antagonist and agonist for cancer and itch therapy.'
_citation.year 2023
_citation.database_id_CSD ?
_citation.pdbx_database_id_DOI 10.1073/pnas.2216230120
_citation.pdbx_database_id_PubMed 36724251
_citation.pdbx_database_id_patent ?
_citation.unpublished_flag ?
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
_citation_author.identifier_ORCID
primary 'Peng, S.' 1 ?
primary 'Zhan, Y.' 2 0000-0002-9232-1914
primary 'Zhang, D.' 3 ?
primary 'Ren, L.' 4 ?
primary 'Chen, A.' 5 ?
primary 'Chen, Z.F.' 6 0000-0002-6859-7910
primary 'Zhang, H.' 7 0000-0003-4879-2951
#
_cell.angle_alpha 90.000
_cell.angle_alpha_esd ?
_cell.angle_beta 113.573
_cell.angle_beta_esd ?
_cell.angle_gamma 90.000
_cell.angle_gamma_esd ?
_cell.entry_id PDB_000017W41
_cell.details ?
_cell.formula_units_Z ?
_cell.length_a 134.104
_cell.length_a_esd ?
_cell.length_b 60.025
_cell.length_b_esd ?
_cell.length_c 98.489
_cell.length_c_esd ?
_cell.volume ?
_cell.volume_esd ?
_cell.Z_PDB 4
_cell.reciprocal_angle_alpha ?
_cell.reciprocal_angle_beta ?
_cell.reciprocal_angle_gamma ?
_cell.reciprocal_angle_alpha_esd ?
_cell.reciprocal_angle_beta_esd ?
_cell.reciprocal_angle_gamma_esd ?
_cell.reciprocal_length_a ?
_cell.reciprocal_length_b ?
_cell.reciprocal_length_c ?
_cell.reciprocal_length_a_esd ?
_cell.reciprocal_length_b_esd ?
_cell.reciprocal_length_c_esd ?
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id PDB_000017W41
_symmetry.cell_setting ?
_symmetry.Int_Tables_number 5
_symmetry.space_group_name_Hall ?
_symmetry.space_group_name_H-M 'C 1 2 1'
_symmetry.pdbx_full_space_group_name_H-M ?
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.pdbx_ec
_entity.pdbx_mutation
_entity.pdbx_fragment
_entity.details
1 polymer man 'Gastrin-releasing peptide receptor,GlgA glycogen synthase' 54374.758 1 ? S127K,I157A,R259E ? ?
2 non-polymer syn
'(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide'
584.665 1 ? ? ? ?
#
_entity_name_com.entity_id 1
_entity_name_com.name 'GRP-R,GRP-preferring bombesin receptor,Glycogen synthase'
#
_entity_poly.entity_id 1
_entity_poly.type 'polypeptide(L)'
_entity_poly.nstd_linkage no
_entity_poly.nstd_monomer no
_entity_poly.pdbx_seq_one_letter_code
;GILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIP
FIQLTSVGVKVFTLTALSADRYKAIVRPMDIQASHALMKACLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCA
PYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSAGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFM
FIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVI
IPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFS
KQIESEKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQF
NTQL
;
_entity_poly.pdbx_seq_one_letter_code_can
;GILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIP
FIQLTSVGVKVFTLTALSADRYKAIVRPMDIQASHALMKACLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCA
PYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSAGIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFM
FIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELEGWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVI
IPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKAGDPGELANAILKALELSRSDLSKFRENCKKRAMSFS
KQIESEKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQF
NTQL
;
_entity_poly.pdbx_strand_id A
_entity_poly.pdbx_target_identifier ?
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 GLY n
1 2 ILE n
1 3 LEU n
1 4 TYR n
1 5 VAL n
1 6 ILE n
1 7 PRO n
1 8 ALA n
1 9 VAL n
1 10 TYR n
1 11 GLY n
1 12 VAL n
1 13 ILE n
1 14 ILE n
1 15 LEU n
1 16 ILE n
1 17 GLY n
1 18 LEU n
1 19 ILE n
1 20 GLY n
1 21 ASN n
1 22 ILE n
1 23 THR n
1 24 LEU n
1 25 ILE n
1 26 LYS n
1 27 ILE n
1 28 PHE n
1 29 CYS n
1 30 THR n
1 31 VAL n
1 32 LYS n
1 33 SER n
1 34 MET n
1 35 ARG n
1 36 ASN n
1 37 VAL n
1 38 PRO n
1 39 ASN n
1 40 LEU n
1 41 PHE n
1 42 ILE n
1 43 SER n
1 44 SER n
1 45 LEU n
1 46 ALA n
1 47 LEU n
1 48 GLY n
1 49 ASP n
1 50 LEU n
1 51 LEU n
1 52 LEU n
1 53 LEU n
1 54 ILE n
1 55 THR n
1 56 CYS n
1 57 ALA n
1 58 PRO n
1 59 VAL n
1 60 ASP n
1 61 ALA n
1 62 SER n
1 63 ARG n
1 64 TYR n
1 65 LEU n
1 66 ALA n
1 67 ASP n
1 68 ARG n
1 69 TRP n
1 70 LEU n
1 71 PHE n
1 72 GLY n
1 73 ARG n
1 74 ILE n
1 75 GLY n
1 76 CYS n
1 77 LYS n
1 78 LEU n
1 79 ILE n
1 80 PRO n
1 81 PHE n
1 82 ILE n
1 83 GLN n
1 84 LEU n
1 85 THR n
1 86 SER n
1 87 VAL n
1 88 GLY n
1 89 VAL n
1 90 LYS n
1 91 VAL n
1 92 PHE n
1 93 THR n
1 94 LEU n
1 95 THR n
1 96 ALA n
1 97 LEU n
1 98 SER n
1 99 ALA n
1 100 ASP n
1 101 ARG n
1 102 TYR n
1 103 LYS n
1 104 ALA n
1 105 ILE n
1 106 VAL n
1 107 ARG n
1 108 PRO n
1 109 MET n
1 110 ASP n
1 111 ILE n
1 112 GLN n
1 113 ALA n
1 114 SER n
1 115 HIS n
1 116 ALA n
1 117 LEU n
1 118 MET n
1 119 LYS n
1 120 ALA n
1 121 CYS n
1 122 LEU n
1 123 LYS n
1 124 ALA n
1 125 ALA n
1 126 PHE n
1 127 ILE n
1 128 TRP n
1 129 ILE n
1 130 ILE n
1 131 SER n
1 132 MET n
1 133 LEU n
1 134 LEU n
1 135 ALA n
1 136 ILE n
1 137 PRO n
1 138 GLU n
1 139 ALA n
1 140 VAL n
1 141 PHE n
1 142 SER n
1 143 ASP n
1 144 LEU n
1 145 HIS n
1 146 PRO n
1 147 PHE n
1 148 HIS n
1 149 GLU n
1 150 GLU n
1 151 SER n
1 152 THR n
1 153 ASN n
1 154 GLN n
1 155 THR n
1 156 PHE n
1 157 ILE n
1 158 SER n
1 159 CYS n
1 160 ALA n
1 161 PRO n
1 162 TYR n
1 163 PRO n
1 164 HIS n
1 165 SER n
1 166 ASN n
1 167 GLU n
1 168 LEU n
1 169 HIS n
1 170 PRO n
1 171 LYS n
1 172 ILE n
1 173 HIS n
1 174 SER n
1 175 MET n
1 176 ALA n
1 177 SER n
1 178 PHE n
1 179 LEU n
1 180 VAL n
1 181 PHE n
1 182 TYR n
1 183 VAL n
1 184 ILE n
1 185 PRO n
1 186 LEU n
1 187 SER n
1 188 ILE n
1 189 ILE n
1 190 SER n
1 191 VAL n
1 192 TYR n
1 193 TYR n
1 194 TYR n
1 195 PHE n
1 196 ILE n
1 197 ALA n
1 198 LYS n
1 199 ASN n
1 200 LEU n
1 201 ILE n
1 202 GLN n
1 203 SER n
1 204 ALA n
1 205 GLY n
1 206 ILE n
1 207 ASP n
1 208 CYS n
1 209 SER n
1 210 PHE n
1 211 TRP n
1 212 ASN n
1 213 GLU n
1 214 SER n
1 215 TYR n
1 216 LEU n
1 217 THR n
1 218 GLY n
1 219 SER n
1 220 ARG n
1 221 ASP n
1 222 GLU n
1 223 ARG n
1 224 LYS n
1 225 LYS n
1 226 SER n
1 227 LEU n
1 228 LEU n
1 229 SER n
1 230 LYS n
1 231 PHE n
1 232 GLY n
1 233 MET n
1 234 ASP n
1 235 GLU n
1 236 GLY n
1 237 VAL n
1 238 THR n
1 239 PHE n
1 240 MET n
1 241 PHE n
1 242 ILE n
1 243 GLY n
1 244 ARG n
1 245 PHE n
1 246 ASP n
1 247 ARG n
1 248 GLY n
1 249 GLN n
1 250 LYS n
1 251 GLY n
1 252 VAL n
1 253 ASP n
1 254 VAL n
1 255 LEU n
1 256 LEU n
1 257 LYS n
1 258 ALA n
1 259 ILE n
1 260 GLU n
1 261 ILE n
1 262 LEU n
1 263 SER n
1 264 SER n
1 265 LYS n
1 266 LYS n
1 267 GLU n
1 268 PHE n
1 269 GLN n
1 270 GLU n
1 271 MET n
1 272 ARG n
1 273 PHE n
1 274 ILE n
1 275 ILE n
1 276 ILE n
1 277 GLY n
1 278 LYS n
1 279 GLY n
1 280 ASP n
1 281 PRO n
1 282 GLU n
1 283 LEU n
1 284 GLU n
1 285 GLY n
1 286 TRP n
1 287 ALA n
1 288 ARG n
1 289 SER n
1 290 LEU n
1 291 GLU n
1 292 GLU n
1 293 LYS n
1 294 HIS n
1 295 GLY n
1 296 ASN n
1 297 VAL n
1 298 LYS n
1 299 VAL n
1 300 ILE n
1 301 THR n
1 302 GLU n
1 303 MET n
1 304 LEU n
1 305 SER n
1 306 ARG n
1 307 GLU n
1 308 PHE n
1 309 VAL n
1 310 ARG n
1 311 GLU n
1 312 LEU n
1 313 TYR n
1 314 GLY n
1 315 SER n
1 316 VAL n
1 317 ASP n
1 318 PHE n
1 319 VAL n
1 320 ILE n
1 321 ILE n
1 322 PRO n
1 323 SER n
1 324 TYR n
1 325 PHE n
1 326 GLU n
1 327 PRO n
1 328 PHE n
1 329 GLY n
1 330 LEU n
1 331 VAL n
1 332 ALA n
1 333 LEU n
1 334 GLU n
1 335 ALA n
1 336 MET n
1 337 CYS n
1 338 LEU n
1 339 GLY n
1 340 ALA n
1 341 ILE n
1 342 PRO n
1 343 ILE n
1 344 ALA n
1 345 SER n
1 346 ALA n
1 347 VAL n
1 348 GLY n
1 349 GLY n
1 350 LEU n
1 351 ARG n
1 352 ASP n
1 353 ILE n
1 354 ILE n
1 355 THR n
1 356 ASN n
1 357 GLU n
1 358 THR n
1 359 GLY n
1 360 ILE n
1 361 LEU n
1 362 VAL n
1 363 LYS n
1 364 ALA n
1 365 GLY n
1 366 ASP n
1 367 PRO n
1 368 GLY n
1 369 GLU n
1 370 LEU n
1 371 ALA n
1 372 ASN n
1 373 ALA n
1 374 ILE n
1 375 LEU n
1 376 LYS n
1 377 ALA n
1 378 LEU n
1 379 GLU n
1 380 LEU n
1 381 SER n
1 382 ARG n
1 383 SER n
1 384 ASP n
1 385 LEU n
1 386 SER n
1 387 LYS n
1 388 PHE n
1 389 ARG n
1 390 GLU n
1 391 ASN n
1 392 CYS n
1 393 LYS n
1 394 LYS n
1 395 ARG n
1 396 ALA n
1 397 MET n
1 398 SER n
1 399 PHE n
1 400 SER n
1 401 LYS n
1 402 GLN n
1 403 ILE n
1 404 GLU n
1 405 SER n
1 406 GLU n
1 407 LYS n
1 408 ARG n
1 409 LEU n
1 410 ALA n
1 411 LYS n
1 412 THR n
1 413 VAL n
1 414 LEU n
1 415 VAL n
1 416 PHE n
1 417 VAL n
1 418 GLY n
1 419 LEU n
1 420 PHE n
1 421 ALA n
1 422 PHE n
1 423 CYS n
1 424 TRP n
1 425 LEU n
1 426 PRO n
1 427 ASN n
1 428 HIS n
1 429 VAL n
1 430 ILE n
1 431 TYR n
1 432 LEU n
1 433 TYR n
1 434 ARG n
1 435 SER n
1 436 TYR n
1 437 HIS n
1 438 TYR n
1 439 SER n
1 440 GLU n
1 441 VAL n
1 442 ASP n
1 443 THR n
1 444 SER n
1 445 MET n
1 446 LEU n
1 447 HIS n
1 448 PHE n
1 449 VAL n
1 450 THR n
1 451 SER n
1 452 ILE n
1 453 CYS n
1 454 ALA n
1 455 ARG n
1 456 LEU n
1 457 LEU n
1 458 ALA n
1 459 PHE n
1 460 THR n
1 461 ASN n
1 462 SER n
1 463 CYS n
1 464 VAL n
1 465 ASN n
1 466 PRO n
1 467 PHE n
1 468 ALA n
1 469 LEU n
1 470 TYR n
1 471 LEU n
1 472 LEU n
1 473 SER n
1 474 LYS n
1 475 SER n
1 476 PHE n
1 477 ARG n
1 478 LYS n
1 479 GLN n
1 480 PHE n
1 481 ASN n
1 482 THR n
1 483 GLN n
1 484 LEU n
#
loop_
_entity_src_gen.entity_id
_entity_src_gen.pdbx_src_id
_entity_src_gen.pdbx_alt_source_flag
_entity_src_gen.pdbx_seq_type
_entity_src_gen.pdbx_beg_seq_num
_entity_src_gen.pdbx_end_seq_num
_entity_src_gen.gene_src_common_name
_entity_src_gen.gene_src_genus
_entity_src_gen.pdbx_gene_src_gene
_entity_src_gen.gene_src_species
_entity_src_gen.gene_src_strain
_entity_src_gen.gene_src_tissue
_entity_src_gen.gene_src_tissue_fraction
_entity_src_gen.gene_src_details
_entity_src_gen.pdbx_gene_src_fragment
_entity_src_gen.pdbx_gene_src_scientific_name
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id
_entity_src_gen.pdbx_gene_src_variant
_entity_src_gen.pdbx_gene_src_cell_line
_entity_src_gen.pdbx_gene_src_atcc
_entity_src_gen.pdbx_gene_src_organ
_entity_src_gen.pdbx_gene_src_organelle
_entity_src_gen.pdbx_gene_src_cell
_entity_src_gen.pdbx_gene_src_cellular_location
_entity_src_gen.host_org_common_name
_entity_src_gen.pdbx_host_org_scientific_name
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
_entity_src_gen.host_org_genus
_entity_src_gen.pdbx_host_org_gene
_entity_src_gen.pdbx_host_org_organ
_entity_src_gen.host_org_species
_entity_src_gen.pdbx_host_org_tissue
_entity_src_gen.pdbx_host_org_tissue_fraction
_entity_src_gen.pdbx_host_org_strain
_entity_src_gen.pdbx_host_org_variant
_entity_src_gen.pdbx_host_org_cell_line
_entity_src_gen.pdbx_host_org_atcc
_entity_src_gen.pdbx_host_org_culture_collection
_entity_src_gen.pdbx_host_org_cell
_entity_src_gen.pdbx_host_org_organelle
_entity_src_gen.pdbx_host_org_cellular_location
_entity_src_gen.pdbx_host_org_vector_type
_entity_src_gen.pdbx_host_org_vector
_entity_src_gen.host_org_details
_entity_src_gen.expression_system_id
_entity_src_gen.plasmid_name
_entity_src_gen.plasmid_details
_entity_src_gen.pdbx_description
1 1 sample 'Biological sequence' 1 204 human ? GRPR ? ? ? ? ? ? 'Homo sapiens' 9606 ? ? ? ? ? ? ? ?
'Spodoptera frugiperda' 7108 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
1 2 sample 'Biological sequence' 205 400 ? ? PAB2292 ? 'GE5 / Orsay' ? ? ? ? 'Pyrococcus abyssi GE5' 272844 ? ? ? ? ? ? ? ?
'Spodoptera frugiperda' 7108 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
1 3 sample 'Biological sequence' 401 484 human ? GRPR ? ? ? ? ? ? 'Homo sapiens' 9606 ? ? ? ? ? ? ? ?
'Spodoptera frugiperda' 7108 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
#
loop_
_struct_ref.id
_struct_ref.db_name
_struct_ref.db_code
_struct_ref.pdbx_db_accession
_struct_ref.pdbx_db_isoform
_struct_ref.entity_id
_struct_ref.pdbx_seq_one_letter_code
_struct_ref.pdbx_align_begin
1 UNP GRPR_HUMAN P30550 ? 1
;GILYVIPAVYGVIILIGLIGNITLIKIFCTVKSMRNVPNLFISSLALGDLLLLITCAPVDASRYLADRWLFGRIGCKLIP
FIQLTSVGVSVFTLTALSADRYKAIVRPMDIQASHALMKICLKAAFIWIISMLLAIPEAVFSDLHPFHEESTNQTFISCA
PYPHSNELHPKIHSMASFLVFYVIPLSIISVYYYFIAKNLIQSA
;
38
2 UNP Q9V2J8_PYRAB Q9V2J8 ? 1
;GIDCSFWNESYLTGSRDERKKSLLSKFGMDEGVTFMFIGRFDRGQKGVDVLLKAIEILSSKKEFQEMRFIIIGKGDPELE
GWARSLEEKHGNVKVITEMLSREFVRELYGSVDFVIIPSYFEPFGLVALEAMCLGAIPIASAVGGLRDIITNETGILVKA
GDPGELANAILKALELSRSDLSKFRENCKKRAMSFS
;
218
3 UNP GRPR_HUMAN P30550 ? 1
;KQIESRKRLAKTVLVFVGLFAFCWLPNHVIYLYRSYHYSEVDTSMLHFVTSICARLLAFTNSCVNPFALYLLSKSFRKQF
NTQL
;
254
#
loop_
_struct_ref_seq.align_id
_struct_ref_seq.ref_id
_struct_ref_seq.pdbx_PDB_id_code
_struct_ref_seq.pdbx_strand_id
_struct_ref_seq.seq_align_beg
_struct_ref_seq.pdbx_seq_align_beg_ins_code
_struct_ref_seq.seq_align_end
_struct_ref_seq.pdbx_seq_align_end_ins_code
_struct_ref_seq.pdbx_db_accession
_struct_ref_seq.db_align_beg
_struct_ref_seq.pdbx_db_align_beg_ins_code
_struct_ref_seq.db_align_end
_struct_ref_seq.pdbx_db_align_end_ins_code
_struct_ref_seq.pdbx_auth_seq_align_beg
_struct_ref_seq.pdbx_auth_seq_align_end
1 1 PDB_000017W41 A 1 ? 204 ? P30550 38 ? 241 ? 38 241
2 2 PDB_000017W41 A 205 ? 400 ? Q9V2J8 218 ? 413 ? 242 437
3 3 PDB_000017W41 A 401 ? 484 ? P30550 254 ? 337 ? 438 521
#
loop_
_struct_ref_seq_dif.align_id
_struct_ref_seq_dif.pdbx_pdb_id_code
_struct_ref_seq_dif.mon_id
_struct_ref_seq_dif.pdbx_pdb_strand_id
_struct_ref_seq_dif.seq_num
_struct_ref_seq_dif.pdbx_pdb_ins_code
_struct_ref_seq_dif.pdbx_seq_db_name
_struct_ref_seq_dif.pdbx_seq_db_accession_code
_struct_ref_seq_dif.db_mon_id
_struct_ref_seq_dif.pdbx_seq_db_seq_num
_struct_ref_seq_dif.details
_struct_ref_seq_dif.pdbx_auth_seq_num
_struct_ref_seq_dif.pdbx_ordinal
1 PDB_000017W41 LYS A 90 ? UNP P30550 SER 127 'engineered mutation' 127 1
1 PDB_000017W41 ALA A 120 ? UNP P30550 ILE 157 'engineered mutation' 157 2
3 PDB_000017W41 GLU A 406 ? UNP P30550 ARG 259 'engineered mutation' 443 3
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_synonyms
_chem_comp.formula
_chem_comp.formula_weight
9QRZS non-polymer .
'(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide' ?
'C32 H36 N6 O5' 584.665
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.093
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.209
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.118
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.103
CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.158
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.144
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.129
GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.162
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.173
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.195
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.211
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.189
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.130
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.119
TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.225
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.189
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.146
#
_exptl.absorpt_coefficient_mu ?
_exptl.absorpt_correction_T_max ?
_exptl.absorpt_correction_T_min ?
_exptl.absorpt_correction_type ?
_exptl.absorpt_process_details ?
_exptl.entry_id PDB_000017W41
_exptl.crystals_number 1
_exptl.details ?
_exptl.method 'X-RAY DIFFRACTION'
_exptl.method_details ?
#
_exptl_crystal.colour ?
_exptl_crystal.density_diffrn ?
_exptl_crystal.density_Matthews 3.34
_exptl_crystal.density_method ?
_exptl_crystal.density_percent_sol 57.40
_exptl_crystal.description ?
_exptl_crystal.F_000 ?
_exptl_crystal.id 1
_exptl_crystal.preparation ?
_exptl_crystal.size_max ?
_exptl_crystal.size_mid ?
_exptl_crystal.size_min ?
_exptl_crystal.size_rad ?
_exptl_crystal.colour_lustre ?
_exptl_crystal.colour_modifier ?
_exptl_crystal.colour_primary ?
_exptl_crystal.density_meas ?
_exptl_crystal.density_meas_esd ?
_exptl_crystal.density_meas_gt ?
_exptl_crystal.density_meas_lt ?
_exptl_crystal.density_meas_temp ?
_exptl_crystal.density_meas_temp_esd ?
_exptl_crystal.density_meas_temp_gt ?
_exptl_crystal.density_meas_temp_lt ?
_exptl_crystal.pdbx_crystal_image_url ?
_exptl_crystal.pdbx_crystal_image_format ?
_exptl_crystal.pdbx_mosaicity ?
_exptl_crystal.pdbx_mosaicity_esd ?
#
_exptl_crystal_grow.apparatus ?
_exptl_crystal_grow.atmosphere ?
_exptl_crystal_grow.crystal_id 1
_exptl_crystal_grow.details ?
_exptl_crystal_grow.method 'LIPIDIC CUBIC PHASE'
_exptl_crystal_grow.method_ref ?
_exptl_crystal_grow.pH 6.8
_exptl_crystal_grow.pressure ?
_exptl_crystal_grow.pressure_esd ?
_exptl_crystal_grow.seeding ?
_exptl_crystal_grow.seeding_ref ?
_exptl_crystal_grow.temp 294
_exptl_crystal_grow.temp_details ?
_exptl_crystal_grow.temp_esd ?
_exptl_crystal_grow.time ?
_exptl_crystal_grow.pdbx_details
'100mM MES, pH 6.8, 300mM Ammonium dihydrogen phosphate, 28% PEG 400, 5% polypropylene glycol P 400'
_exptl_crystal_grow.pdbx_pH_range ?
#
_diffrn.ambient_environment ?
_diffrn.ambient_temp 100
_diffrn.ambient_temp_details ?
_diffrn.ambient_temp_esd ?
_diffrn.crystal_id 1
_diffrn.crystal_support ?
_diffrn.crystal_treatment ?
_diffrn.details ?
_diffrn.id 1
_diffrn.ambient_pressure ?
_diffrn.ambient_pressure_esd ?
_diffrn.ambient_pressure_gt ?
_diffrn.ambient_pressure_lt ?
_diffrn.ambient_temp_gt ?
_diffrn.ambient_temp_lt ?
_diffrn.pdbx_serial_crystal_experiment N
#
_diffrn_detector.details ?
_diffrn_detector.detector PIXEL
_diffrn_detector.diffrn_id 1
_diffrn_detector.type 'PSI PILATUS 6M'
_diffrn_detector.area_resol_mean ?
_diffrn_detector.dtime ?
_diffrn_detector.pdbx_frames_total ?
_diffrn_detector.pdbx_collection_time_total ?
_diffrn_detector.pdbx_collection_date 2021-11-14
_diffrn_detector.pdbx_frequency ?
#
_diffrn_radiation.collimation ?
_diffrn_radiation.diffrn_id 1
_diffrn_radiation.filter_edge ?
_diffrn_radiation.inhomogeneity ?
_diffrn_radiation.monochromator ?
_diffrn_radiation.polarisn_norm ?
_diffrn_radiation.polarisn_ratio ?
_diffrn_radiation.probe ?
_diffrn_radiation.type ?
_diffrn_radiation.xray_symbol ?
_diffrn_radiation.wavelength_id 1
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
_diffrn_radiation.pdbx_wavelength_list ?
_diffrn_radiation.pdbx_wavelength ?
_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH'
_diffrn_radiation.pdbx_analyzer ?
_diffrn_radiation.pdbx_scattering_type x-ray
#
_diffrn_radiation_wavelength.id 1
_diffrn_radiation_wavelength.wavelength 1.0330
_diffrn_radiation_wavelength.wt 1.0
#
_diffrn_source.current ?
_diffrn_source.details ?
_diffrn_source.diffrn_id 1
_diffrn_source.power ?
_diffrn_source.size ?
_diffrn_source.source SYNCHROTRON
_diffrn_source.target ?
_diffrn_source.type 'SSRF BEAMLINE BL18U1'
_diffrn_source.voltage ?
_diffrn_source.take-off_angle ?
_diffrn_source.pdbx_wavelength_list 1.0330
_diffrn_source.pdbx_wavelength ?
_diffrn_source.pdbx_synchrotron_beamline BL18U1
_diffrn_source.pdbx_synchrotron_site SSRF
#
_reflns.B_iso_Wilson_estimate ?
_reflns.entry_id PDB_000017W41
_reflns.data_reduction_details ?
_reflns.data_reduction_method ?
_reflns.d_resolution_high 2.95
_reflns.d_resolution_low 27.767
_reflns.details ?
_reflns.limit_h_max ?
_reflns.limit_h_min ?
_reflns.limit_k_max ?
_reflns.limit_k_min ?
_reflns.limit_l_max ?
_reflns.limit_l_min ?
_reflns.number_all ?
_reflns.number_obs 14852
_reflns.observed_criterion ?
_reflns.observed_criterion_F_max ?
_reflns.observed_criterion_F_min ?
_reflns.observed_criterion_I_max ?
_reflns.observed_criterion_I_min ?
_reflns.observed_criterion_sigma_F ?
_reflns.observed_criterion_sigma_I ?
_reflns.percent_possible_obs 96.9
_reflns.R_free_details ?
_reflns.Rmerge_F_all ?
_reflns.Rmerge_F_obs ?
_reflns.Friedel_coverage ?
_reflns.number_gt ?
_reflns.threshold_expression ?
_reflns.pdbx_redundancy 4.0
_reflns.pdbx_Rmerge_I_obs 0.151
_reflns.pdbx_Rmerge_I_all ?
_reflns.pdbx_Rsym_value ?
_reflns.pdbx_netI_over_av_sigmaI ?
_reflns.pdbx_netI_over_sigmaI 8.14
_reflns.pdbx_res_netI_over_av_sigmaI_2 ?
_reflns.pdbx_res_netI_over_sigmaI_2 ?
_reflns.pdbx_chi_squared ?
_reflns.pdbx_scaling_rejects ?
_reflns.pdbx_d_res_high_opt ?
_reflns.pdbx_d_res_low_opt ?
_reflns.pdbx_d_res_opt_method ?
_reflns.phase_calculation_details ?
_reflns.pdbx_Rrim_I_all ?
_reflns.pdbx_Rpim_I_all ?
_reflns.pdbx_d_opt ?
_reflns.pdbx_number_measured_all ?
_reflns.pdbx_diffrn_id 1
_reflns.pdbx_ordinal 1
_reflns.pdbx_CC_half ?
_reflns.pdbx_CC_star ?
_reflns.pdbx_R_split ?
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1] ?
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2] ?
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3] ?
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1] ?
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2] ?
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3] ?
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1] ?
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2] ?
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3] ?
_reflns.pdbx_aniso_diffraction_limit_1 ?
_reflns.pdbx_aniso_diffraction_limit_2 ?
_reflns.pdbx_aniso_diffraction_limit_3 ?
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1] ?
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2] ?
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3] ?
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1] ?
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2] ?
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3] ?