data_3SX4 # _entry.id 3SX4 # _audit_conform.dict_name mmcif_pdbx.dic _audit_conform.dict_version 5.279 _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic # loop_ _database_2.database_id _database_2.database_code PDB 3SX4 RCSB RCSB066761 WWPDB D_1000066761 # loop_ _pdbx_database_related.db_name _pdbx_database_related.db_id _pdbx_database_related.details _pdbx_database_related.content_type PDB 3BJM ;Crystal structure of human dpp-iv in complex with (1s,3s, 5s)-2-[(2s)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1- yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (cas), (1s,3s,5s)-2-((2s)-2-amino-2-(3-hydroxyadamantan-1- yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile (iupac), or bms-477118 ; unspecified PDB 3NOX ;Crystal structure of human DPP-IV in complex with Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone ; unspecified PDB 3SWW . unspecified PDB 3Q0T . unspecified # _pdbx_database_status.entry_id 3SX4 _pdbx_database_status.status_code REL _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site RCSB _pdbx_database_status.recvd_initial_deposition_date 2011-07-14 _pdbx_database_status.status_code_sf REL _pdbx_database_status.status_code_mr ? _pdbx_database_status.SG_entry ? _pdbx_database_status.status_code_cs ? _pdbx_database_status.pdb_format_compatible Y # _audit_author.name 'Klei, H.E.' _audit_author.pdbx_ordinal 1 # _citation.id primary _citation.title ;7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site. ; _citation.journal_abbrev Bioorg.Med.Chem.Lett. _citation.journal_volume 21 _citation.page_first 6646 _citation.page_last 6651 _citation.year 2011 _citation.journal_id_ASTM BMCLE8 _citation.country UK _citation.journal_id_ISSN 0960-894X _citation.journal_id_CSD 1127 _citation.book_publisher ? _citation.pdbx_database_id_PubMed 21996520 _citation.pdbx_database_id_DOI 10.1016/j.bmcl.2011.09.074 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Wang, W.' 1 primary 'Devasthale, P.' 2 primary 'Wang, A.' 3 primary 'Harrity, T.' 4 primary 'Egan, D.' 5 primary 'Morgan, N.' 6 primary 'Cap, M.' 7 primary 'Fura, A.' 8 primary 'Klei, H.E.' 9 primary 'Kish, K.' 10 primary 'Weigelt, C.' 11 primary 'Sun, L.' 12 primary 'Levesque, P.' 13 primary 'Li, Y.X.' 14 primary 'Zahler, R.' 15 primary 'Kirby, M.S.' 16 primary 'Hamann, L.G.' 17 # _cell.entry_id 3SX4 _cell.length_a 65.905 _cell.length_b 67.854 _cell.length_c 422.095 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.Z_PDB 8 _cell.pdbx_unique_axis ? _cell.length_a_esd ? _cell.length_b_esd ? _cell.length_c_esd ? _cell.angle_alpha_esd ? _cell.angle_beta_esd ? _cell.angle_gamma_esd ? # _symmetry.entry_id 3SX4 _symmetry.space_group_name_H-M 'P 21 21 21' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number 19 _symmetry.space_group_name_Hall ? # 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 'Dipeptidyl peptidase 4' 87450.844 2 3.4.14.5 ? 'unp residues 39-766' ? 2 non-polymer man N-ACETYL-D-GLUCOSAMINE 221.208 15 ? ? ? ? 3 non-polymer syn '3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one' 428.311 2 ? ? ? ? 4 water nat water 18.015 23 ? ? ? ? # _entity_name_com.entity_id 1 _entity_name_com.name ;ADABP, Adenosine deaminase complexing protein 2, ADCP-2, Dipeptidyl peptidase IV, DPP IV, T-cell activation antigen CD26, TP103, Dipeptidyl peptidase 4 membrane form, Dipeptidyl peptidase IV membrane form, Dipeptidyl peptidase 4 soluble form, Dipeptidyl peptidase IV soluble form ; # _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 ;EFSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILL EYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYN GITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSL SSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGR FRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQL SDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDF IILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINR RLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTP EDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMS HFIKQCFSLPPLEQKLISEEDLNSAVDHHHHHH ; _entity_poly.pdbx_seq_one_letter_code_can ;EFSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILL EYNYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYN GITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSL SSVTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGR FRPSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQL SDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDF IILNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINR RLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTP EDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMS HFIKQCFSLPPLEQKLISEEDLNSAVDHHHHHH ; _entity_poly.pdbx_strand_id A,B _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 GLU n 1 2 PHE n 1 3 SER n 1 4 ARG n 1 5 LYS n 1 6 THR n 1 7 TYR n 1 8 THR n 1 9 LEU n 1 10 THR n 1 11 ASP n 1 12 TYR n 1 13 LEU n 1 14 LYS n 1 15 ASN n 1 16 THR n 1 17 TYR n 1 18 ARG n 1 19 LEU n 1 20 LYS n 1 21 LEU n 1 22 TYR n 1 23 SER n 1 24 LEU n 1 25 ARG n 1 26 TRP n 1 27 ILE n 1 28 SER n 1 29 ASP n 1 30 HIS n 1 31 GLU n 1 32 TYR n 1 33 LEU n 1 34 TYR n 1 35 LYS n 1 36 GLN n 1 37 GLU n 1 38 ASN n 1 39 ASN n 1 40 ILE n 1 41 LEU n 1 42 VAL n 1 43 PHE n 1 44 ASN n 1 45 ALA n 1 46 GLU n 1 47 TYR n 1 48 GLY n 1 49 ASN n 1 50 SER n 1 51 SER n 1 52 VAL n 1 53 PHE n 1 54 LEU n 1 55 GLU n 1 56 ASN n 1 57 SER n 1 58 THR n 1 59 PHE n 1 60 ASP n 1 61 GLU n 1 62 PHE n 1 63 GLY n 1 64 HIS n 1 65 SER n 1 66 ILE n 1 67 ASN n 1 68 ASP n 1 69 TYR n 1 70 SER n 1 71 ILE n 1 72 SER n 1 73 PRO n 1 74 ASP n 1 75 GLY n 1 76 GLN n 1 77 PHE n 1 78 ILE n 1 79 LEU n 1 80 LEU n 1 81 GLU n 1 82 TYR n 1 83 ASN n 1 84 TYR n 1 85 VAL n 1 86 LYS n 1 87 GLN n 1 88 TRP n 1 89 ARG n 1 90 HIS n 1 91 SER n 1 92 TYR n 1 93 THR n 1 94 ALA n 1 95 SER n 1 96 TYR n 1 97 ASP n 1 98 ILE n 1 99 TYR n 1 100 ASP n 1 101 LEU n 1 102 ASN n 1 103 LYS n 1 104 ARG n 1 105 GLN n 1 106 LEU n 1 107 ILE n 1 108 THR n 1 109 GLU n 1 110 GLU n 1 111 ARG n 1 112 ILE n 1 113 PRO n 1 114 ASN n 1 115 ASN n 1 116 THR n 1 117 GLN n 1 118 TRP n 1 119 VAL n 1 120 THR n 1 121 TRP n 1 122 SER n 1 123 PRO n 1 124 VAL n 1 125 GLY n 1 126 HIS n 1 127 LYS n 1 128 LEU n 1 129 ALA n 1 130 TYR n 1 131 VAL n 1 132 TRP n 1 133 ASN n 1 134 ASN n 1 135 ASP n 1 136 ILE n 1 137 TYR n 1 138 VAL n 1 139 LYS n 1 140 ILE n 1 141 GLU n 1 142 PRO n 1 143 ASN n 1 144 LEU n 1 145 PRO n 1 146 SER n 1 147 TYR n 1 148 ARG n 1 149 ILE n 1 150 THR n 1 151 TRP n 1 152 THR n 1 153 GLY n 1 154 LYS n 1 155 GLU n 1 156 ASP n 1 157 ILE n 1 158 ILE n 1 159 TYR n 1 160 ASN n 1 161 GLY n 1 162 ILE n 1 163 THR n 1 164 ASP n 1 165 TRP n 1 166 VAL n 1 167 TYR n 1 168 GLU n 1 169 GLU n 1 170 GLU n 1 171 VAL n 1 172 PHE n 1 173 SER n 1 174 ALA n 1 175 TYR n 1 176 SER n 1 177 ALA n 1 178 LEU n 1 179 TRP n 1 180 TRP n 1 181 SER n 1 182 PRO n 1 183 ASN n 1 184 GLY n 1 185 THR n 1 186 PHE n 1 187 LEU n 1 188 ALA n 1 189 TYR n 1 190 ALA n 1 191 GLN n 1 192 PHE n 1 193 ASN n 1 194 ASP n 1 195 THR n 1 196 GLU n 1 197 VAL n 1 198 PRO n 1 199 LEU n 1 200 ILE n 1 201 GLU n 1 202 TYR n 1 203 SER n 1 204 PHE n 1 205 TYR n 1 206 SER n 1 207 ASP n 1 208 GLU n 1 209 SER n 1 210 LEU n 1 211 GLN n 1 212 TYR n 1 213 PRO n 1 214 LYS n 1 215 THR n 1 216 VAL n 1 217 ARG n 1 218 VAL n 1 219 PRO n 1 220 TYR n 1 221 PRO n 1 222 LYS n 1 223 ALA n 1 224 GLY n 1 225 ALA n 1 226 VAL n 1 227 ASN n 1 228 PRO n 1 229 THR n 1 230 VAL n 1 231 LYS n 1 232 PHE n 1 233 PHE n 1 234 VAL n 1 235 VAL n 1 236 ASN n 1 237 THR n 1 238 ASP n 1 239 SER n 1 240 LEU n 1 241 SER n 1 242 SER n 1 243 VAL n 1 244 THR n 1 245 ASN n 1 246 ALA n 1 247 THR n 1 248 SER n 1 249 ILE n 1 250 GLN n 1 251 ILE n 1 252 THR n 1 253 ALA n 1 254 PRO n 1 255 ALA n 1 256 SER n 1 257 MET n 1 258 LEU n 1 259 ILE n 1 260 GLY n 1 261 ASP n 1 262 HIS n 1 263 TYR n 1 264 LEU n 1 265 CYS n 1 266 ASP n 1 267 VAL n 1 268 THR n 1 269 TRP n 1 270 ALA n 1 271 THR n 1 272 GLN n 1 273 GLU n 1 274 ARG n 1 275 ILE n 1 276 SER n 1 277 LEU n 1 278 GLN n 1 279 TRP n 1 280 LEU n 1 281 ARG n 1 282 ARG n 1 283 ILE n 1 284 GLN n 1 285 ASN n 1 286 TYR n 1 287 SER n 1 288 VAL n 1 289 MET n 1 290 ASP n 1 291 ILE n 1 292 CYS n 1 293 ASP n 1 294 TYR n 1 295 ASP n 1 296 GLU n 1 297 SER n 1 298 SER n 1 299 GLY n 1 300 ARG n 1 301 TRP n 1 302 ASN n 1 303 CYS n 1 304 LEU n 1 305 VAL n 1 306 ALA n 1 307 ARG n 1 308 GLN n 1 309 HIS n 1 310 ILE n 1 311 GLU n 1 312 MET n 1 313 SER n 1 314 THR n 1 315 THR n 1 316 GLY n 1 317 TRP n 1 318 VAL n 1 319 GLY n 1 320 ARG n 1 321 PHE n 1 322 ARG n 1 323 PRO n 1 324 SER n 1 325 GLU n 1 326 PRO n 1 327 HIS n 1 328 PHE n 1 329 THR n 1 330 LEU n 1 331 ASP n 1 332 GLY n 1 333 ASN n 1 334 SER n 1 335 PHE n 1 336 TYR n 1 337 LYS n 1 338 ILE n 1 339 ILE n 1 340 SER n 1 341 ASN n 1 342 GLU n 1 343 GLU n 1 344 GLY n 1 345 TYR n 1 346 ARG n 1 347 HIS n 1 348 ILE n 1 349 CYS n 1 350 TYR n 1 351 PHE n 1 352 GLN n 1 353 ILE n 1 354 ASP n 1 355 LYS n 1 356 LYS n 1 357 ASP n 1 358 CYS n 1 359 THR n 1 360 PHE n 1 361 ILE n 1 362 THR n 1 363 LYS n 1 364 GLY n 1 365 THR n 1 366 TRP n 1 367 GLU n 1 368 VAL n 1 369 ILE n 1 370 GLY n 1 371 ILE n 1 372 GLU n 1 373 ALA n 1 374 LEU n 1 375 THR n 1 376 SER n 1 377 ASP n 1 378 TYR n 1 379 LEU n 1 380 TYR n 1 381 TYR n 1 382 ILE n 1 383 SER n 1 384 ASN n 1 385 GLU n 1 386 TYR n 1 387 LYS n 1 388 GLY n 1 389 MET n 1 390 PRO n 1 391 GLY n 1 392 GLY n 1 393 ARG n 1 394 ASN n 1 395 LEU n 1 396 TYR n 1 397 LYS n 1 398 ILE n 1 399 GLN n 1 400 LEU n 1 401 SER n 1 402 ASP n 1 403 TYR n 1 404 THR n 1 405 LYS n 1 406 VAL n 1 407 THR n 1 408 CYS n 1 409 LEU n 1 410 SER n 1 411 CYS n 1 412 GLU n 1 413 LEU n 1 414 ASN n 1 415 PRO n 1 416 GLU n 1 417 ARG n 1 418 CYS n 1 419 GLN n 1 420 TYR n 1 421 TYR n 1 422 SER n 1 423 VAL n 1 424 SER n 1 425 PHE n 1 426 SER n 1 427 LYS n 1 428 GLU n 1 429 ALA n 1 430 LYS n 1 431 TYR n 1 432 TYR n 1 433 GLN n 1 434 LEU n 1 435 ARG n 1 436 CYS n 1 437 SER n 1 438 GLY n 1 439 PRO n 1 440 GLY n 1 441 LEU n 1 442 PRO n 1 443 LEU n 1 444 TYR n 1 445 THR n 1 446 LEU n 1 447 HIS n 1 448 SER n 1 449 SER n 1 450 VAL n 1 451 ASN n 1 452 ASP n 1 453 LYS n 1 454 GLY n 1 455 LEU n 1 456 ARG n 1 457 VAL n 1 458 LEU n 1 459 GLU n 1 460 ASP n 1 461 ASN n 1 462 SER n 1 463 ALA n 1 464 LEU n 1 465 ASP n 1 466 LYS n 1 467 MET n 1 468 LEU n 1 469 GLN n 1 470 ASN n 1 471 VAL n 1 472 GLN n 1 473 MET n 1 474 PRO n 1 475 SER n 1 476 LYS n 1 477 LYS n 1 478 LEU n 1 479 ASP n 1 480 PHE n 1 481 ILE n 1 482 ILE n 1 483 LEU n 1 484 ASN n 1 485 GLU n 1 486 THR n 1 487 LYS n 1 488 PHE n 1 489 TRP n 1 490 TYR n 1 491 GLN n 1 492 MET n 1 493 ILE n 1 494 LEU n 1 495 PRO n 1 496 PRO n 1 497 HIS n 1 498 PHE n 1 499 ASP n 1 500 LYS n 1 501 SER n 1 502 LYS n 1 503 LYS n 1 504 TYR n 1 505 PRO n 1 506 LEU n 1 507 LEU n 1 508 LEU n 1 509 ASP n 1 510 VAL n 1 511 TYR n 1 512 ALA n 1 513 GLY n 1 514 PRO n 1 515 CYS n 1 516 SER n 1 517 GLN n 1 518 LYS n 1 519 ALA n 1 520 ASP n 1 521 THR n 1 522 VAL n 1 523 PHE n 1 524 ARG n 1 525 LEU n 1 526 ASN n 1 527 TRP n 1 528 ALA n 1 529 THR n 1 530 TYR n 1 531 LEU n 1 532 ALA n 1 533 SER n 1 534 THR n 1 535 GLU n 1 536 ASN n 1 537 ILE n 1 538 ILE n 1 539 VAL n 1 540 ALA n 1 541 SER n 1 542 PHE n 1 543 ASP n 1 544 GLY n 1 545 ARG n 1 546 GLY n 1 547 SER n 1 548 GLY n 1 549 TYR n 1 550 GLN n 1 551 GLY n 1 552 ASP n 1 553 LYS n 1 554 ILE n 1 555 MET n 1 556 HIS n 1 557 ALA n 1 558 ILE n 1 559 ASN n 1 560 ARG n 1 561 ARG n 1 562 LEU n 1 563 GLY n 1 564 THR n 1 565 PHE n 1 566 GLU n 1 567 VAL n 1 568 GLU n 1 569 ASP n 1 570 GLN n 1 571 ILE n 1 572 GLU n 1 573 ALA n 1 574 ALA n 1 575 ARG n 1 576 GLN n 1 577 PHE n 1 578 SER n 1 579 LYS n 1 580 MET n 1 581 GLY n 1 582 PHE n 1 583 VAL n 1 584 ASP n 1 585 ASN n 1 586 LYS n 1 587 ARG n 1 588 ILE n 1 589 ALA n 1 590 ILE n 1 591 TRP n 1 592 GLY n 1 593 TRP n 1 594 SER n 1 595 TYR n 1 596 GLY n 1 597 GLY n 1 598 TYR n 1 599 VAL n 1 600 THR n 1 601 SER n 1 602 MET n 1 603 VAL n 1 604 LEU n 1 605 GLY n 1 606 SER n 1 607 GLY n 1 608 SER n 1 609 GLY n 1 610 VAL n 1 611 PHE n 1 612 LYS n 1 613 CYS n 1 614 GLY n 1 615 ILE n 1 616 ALA n 1 617 VAL n 1 618 ALA n 1 619 PRO n 1 620 VAL n 1 621 SER n 1 622 ARG n 1 623 TRP n 1 624 GLU n 1 625 TYR n 1 626 TYR n 1 627 ASP n 1 628 SER n 1 629 VAL n 1 630 TYR n 1 631 THR n 1 632 GLU n 1 633 ARG n 1 634 TYR n 1 635 MET n 1 636 GLY n 1 637 LEU n 1 638 PRO n 1 639 THR n 1 640 PRO n 1 641 GLU n 1 642 ASP n 1 643 ASN n 1 644 LEU n 1 645 ASP n 1 646 HIS n 1 647 TYR n 1 648 ARG n 1 649 ASN n 1 650 SER n 1 651 THR n 1 652 VAL n 1 653 MET n 1 654 SER n 1 655 ARG n 1 656 ALA n 1 657 GLU n 1 658 ASN n 1 659 PHE n 1 660 LYS n 1 661 GLN n 1 662 VAL n 1 663 GLU n 1 664 TYR n 1 665 LEU n 1 666 LEU n 1 667 ILE n 1 668 HIS n 1 669 GLY n 1 670 THR n 1 671 ALA n 1 672 ASP n 1 673 ASP n 1 674 ASN n 1 675 VAL n 1 676 HIS n 1 677 PHE n 1 678 GLN n 1 679 GLN n 1 680 SER n 1 681 ALA n 1 682 GLN n 1 683 ILE n 1 684 SER n 1 685 LYS n 1 686 ALA n 1 687 LEU n 1 688 VAL n 1 689 ASP n 1 690 VAL n 1 691 GLY n 1 692 VAL n 1 693 ASP n 1 694 PHE n 1 695 GLN n 1 696 ALA n 1 697 MET n 1 698 TRP n 1 699 TYR n 1 700 THR n 1 701 ASP n 1 702 GLU n 1 703 ASP n 1 704 HIS n 1 705 GLY n 1 706 ILE n 1 707 ALA n 1 708 SER n 1 709 SER n 1 710 THR n 1 711 ALA n 1 712 HIS n 1 713 GLN n 1 714 HIS n 1 715 ILE n 1 716 TYR n 1 717 THR n 1 718 HIS n 1 719 MET n 1 720 SER n 1 721 HIS n 1 722 PHE n 1 723 ILE n 1 724 LYS n 1 725 GLN n 1 726 CYS n 1 727 PHE n 1 728 SER n 1 729 LEU n 1 730 PRO n 1 731 PRO n 1 732 LEU n 1 733 GLU n 1 734 GLN n 1 735 LYS n 1 736 LEU n 1 737 ILE n 1 738 SER n 1 739 GLU n 1 740 GLU n 1 741 ASP n 1 742 LEU n 1 743 ASN n 1 744 SER n 1 745 ALA n 1 746 VAL n 1 747 ASP n 1 748 HIS n 1 749 HIS n 1 750 HIS n 1 751 HIS n 1 752 HIS n 1 753 HIS n # _entity_src_gen.entity_id 1 _entity_src_gen.pdbx_src_id 1 _entity_src_gen.pdbx_alt_source_flag sample _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 human _entity_src_gen.gene_src_genus ? _entity_src_gen.pdbx_gene_src_gene 'DPP4, ADCP2, CD26' _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 'Homo sapiens' _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 9606 _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 'Pichia pastoris' _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 4922 _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 PLASMID _entity_src_gen.pdbx_host_org_vector ? _entity_src_gen.host_org_details ? _entity_src_gen.expression_system_id ? _entity_src_gen.plasmid_name pPICZalpha _entity_src_gen.plasmid_details ? _entity_src_gen.pdbx_description ? # _struct_ref.id 1 _struct_ref.db_name UNP _struct_ref.db_code DPP4_HUMAN _struct_ref.pdbx_db_accession P27487 _struct_ref.entity_id 1 _struct_ref.pdbx_seq_one_letter_code ;SRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEY NYVKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWTGKEDIIYNGI TDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSS VTNATSIQITAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFR PSEPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSD YTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFII LNETKFWYQMILPPHFDKSKKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRL GTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPED NLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHF IKQCFSLP ; _struct_ref.pdbx_align_begin 39 _struct_ref.pdbx_db_isoform ? # 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 3SX4 A 3 ? 730 ? P27487 39 ? 766 ? 39 766 2 1 3SX4 B 3 ? 730 ? P27487 39 ? 766 ? 39 766 # 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 3SX4 GLU A 1 ? UNP P27487 ? ? 'EXPRESSION TAG' 37 1 1 3SX4 PHE A 2 ? UNP P27487 ? ? 'EXPRESSION TAG' 38 2 1 3SX4 PRO A 731 ? UNP P27487 ? ? 'EXPRESSION TAG' 767 3 1 3SX4 LEU A 732 ? UNP P27487 ? ? 'EXPRESSION TAG' 768 4 1 3SX4 GLU A 733 ? UNP P27487 ? ? 'EXPRESSION TAG' 769 5 1 3SX4 GLN A 734 ? UNP P27487 ? ? 'EXPRESSION TAG' 770 6 1 3SX4 LYS A 735 ? UNP P27487 ? ? 'EXPRESSION TAG' 771 7 1 3SX4 LEU A 736 ? UNP P27487 ? ? 'EXPRESSION TAG' 772 8 1 3SX4 ILE A 737 ? UNP P27487 ? ? 'EXPRESSION TAG' 773 9 1 3SX4 SER A 738 ? UNP P27487 ? ? 'EXPRESSION TAG' 774 10 1 3SX4 GLU A 739 ? UNP P27487 ? ? 'EXPRESSION TAG' 775 11 1 3SX4 GLU A 740 ? UNP P27487 ? ? 'EXPRESSION TAG' 776 12 1 3SX4 ASP A 741 ? UNP P27487 ? ? 'EXPRESSION TAG' 777 13 1 3SX4 LEU A 742 ? UNP P27487 ? ? 'EXPRESSION TAG' 778 14 1 3SX4 ASN A 743 ? UNP P27487 ? ? 'EXPRESSION TAG' 779 15 1 3SX4 SER A 744 ? UNP P27487 ? ? 'EXPRESSION TAG' 780 16 1 3SX4 ALA A 745 ? UNP P27487 ? ? 'EXPRESSION TAG' 781 17 1 3SX4 VAL A 746 ? UNP P27487 ? ? 'EXPRESSION TAG' 782 18 1 3SX4 ASP A 747 ? UNP P27487 ? ? 'EXPRESSION TAG' 783 19 1 3SX4 HIS A 748 ? UNP P27487 ? ? 'EXPRESSION TAG' 784 20 1 3SX4 HIS A 749 ? UNP P27487 ? ? 'EXPRESSION TAG' 785 21 1 3SX4 HIS A 750 ? UNP P27487 ? ? 'EXPRESSION TAG' 786 22 1 3SX4 HIS A 751 ? UNP P27487 ? ? 'EXPRESSION TAG' 787 23 1 3SX4 HIS A 752 ? UNP P27487 ? ? 'EXPRESSION TAG' 788 24 1 3SX4 HIS A 753 ? UNP P27487 ? ? 'EXPRESSION TAG' 789 25 2 3SX4 GLU B 1 ? UNP P27487 ? ? 'EXPRESSION TAG' 37 26 2 3SX4 PHE B 2 ? UNP P27487 ? ? 'EXPRESSION TAG' 38 27 2 3SX4 PRO B 731 ? UNP P27487 ? ? 'EXPRESSION TAG' 767 28 2 3SX4 LEU B 732 ? UNP P27487 ? ? 'EXPRESSION TAG' 768 29 2 3SX4 GLU B 733 ? UNP P27487 ? ? 'EXPRESSION TAG' 769 30 2 3SX4 GLN B 734 ? UNP P27487 ? ? 'EXPRESSION TAG' 770 31 2 3SX4 LYS B 735 ? UNP P27487 ? ? 'EXPRESSION TAG' 771 32 2 3SX4 LEU B 736 ? UNP P27487 ? ? 'EXPRESSION TAG' 772 33 2 3SX4 ILE B 737 ? UNP P27487 ? ? 'EXPRESSION TAG' 773 34 2 3SX4 SER B 738 ? UNP P27487 ? ? 'EXPRESSION TAG' 774 35 2 3SX4 GLU B 739 ? UNP P27487 ? ? 'EXPRESSION TAG' 775 36 2 3SX4 GLU B 740 ? UNP P27487 ? ? 'EXPRESSION TAG' 776 37 2 3SX4 ASP B 741 ? UNP P27487 ? ? 'EXPRESSION TAG' 777 38 2 3SX4 LEU B 742 ? UNP P27487 ? ? 'EXPRESSION TAG' 778 39 2 3SX4 ASN B 743 ? UNP P27487 ? ? 'EXPRESSION TAG' 779 40 2 3SX4 SER B 744 ? UNP P27487 ? ? 'EXPRESSION TAG' 780 41 2 3SX4 ALA B 745 ? UNP P27487 ? ? 'EXPRESSION TAG' 781 42 2 3SX4 VAL B 746 ? UNP P27487 ? ? 'EXPRESSION TAG' 782 43 2 3SX4 ASP B 747 ? UNP P27487 ? ? 'EXPRESSION TAG' 783 44 2 3SX4 HIS B 748 ? UNP P27487 ? ? 'EXPRESSION TAG' 784 45 2 3SX4 HIS B 749 ? UNP P27487 ? ? 'EXPRESSION TAG' 785 46 2 3SX4 HIS B 750 ? UNP P27487 ? ? 'EXPRESSION TAG' 786 47 2 3SX4 HIS B 751 ? UNP P27487 ? ? 'EXPRESSION TAG' 787 48 2 3SX4 HIS B 752 ? UNP P27487 ? ? 'EXPRESSION TAG' 788 49 2 3SX4 HIS B 753 ? UNP P27487 ? ? 'EXPRESSION TAG' 789 50 # 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 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 HOH non-polymer . WATER ? 'H2 O' 18.015 ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.173 KXA non-polymer . '3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one' ? 'C22 H19 Cl2 N3 O2' 428.311 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 NAG D-saccharide . N-ACETYL-D-GLUCOSAMINE ? 'C8 H15 N O6' 221.208 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.crystals_number 1 _exptl.entry_id 3SX4 _exptl.method 'X-RAY DIFFRACTION' # _exptl_crystal.id 1 _exptl_crystal.density_Matthews 2.70 _exptl_crystal.density_meas ? _exptl_crystal.density_percent_sol 54.41 _exptl_crystal.description ? _exptl_crystal.F_000 ? _exptl_crystal.preparation ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' _exptl_crystal_grow.pH 8.5 _exptl_crystal_grow.temp 298 _exptl_crystal_grow.pdbx_details ;CRYSTALS GROWN IN 2 UL EQUIVOLUME MIXTURE OF PROTEIN SOLUTION (0.1 M NACL, 20 MM TRIS-HCL BUFFER PH 7.8, 9.8 MG/ML PROTEIN) AND CRYSTALLIZATION SOLUTION (17% W/V PEG 3350, 15% W/V GLYCEROL, 200 MM MGCL2, 100 MM TRIS-HCL BUFFER PH 8.5). SUFFICIENT 100 MM LIGAND STOCK SOLUTION (NEAT DMSO) ADDED TO ACHIEVE 1 MM LIGAND CONCENTRATION. SOAKED OVERNIGHT. HARVESTED DIRECTLY AND CRYO-STORED IN LN2. 2. For crystal 2: