data_50024 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Smurf1 HECT ; _BMRB_accession_number 50024 _BMRB_flat_file_name bmr50024.str _Entry_type original _Submission_date 2019-09-23 _Accession_date 2019-09-23 _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 Wiesner Silke . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 28 "13C chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-21 original BMRB . stop_ _Original_release_date 2019-09-23 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The WW1 Domain Enhances Autoinhibition in Smurf Ubiquitin Ligases ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31628949 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ruetalo Natalia . . 2 Anders Samira . . 3 Stollmaier Carsten . . 4 Jaeckl Magnus . . 5 Schuetz-Stoffregen Mira . . 6 Stefan Nadine . . 7 Wolf Christine . . 8 Wiesner Silke . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 431 _Journal_issue 24 _Journal_ISSN 1089-8638 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4834 _Page_last 4847 _Year 2019 _Details . loop_ _Keyword 'HECT ligases, HECT domain, methyl NMR, autoinhibition, Smurf1' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name sf1hect _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label sf1hect $entity_1 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 sf1hect _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 731 _Mol_residue_sequence ; MSNPGTRRNGSSIKIRLTVL CAKNLAKKDFFRLPDPFAKI VVDGSGQCHSTDTVKNTLDP KWNQHYDLYVGKTDSITISV WNHKKIHKKQGAGFLGCVRL LSNAISRLKDTGYQRLDLCK LNPSDTDAVRGQIVVSLQTR DRIGTGGSVVDCRGLLENEG TVYEDSGPGRPLSCFMEEPA PYTDSTGAAAGGGNCRFVES PSQDQRLQAQRLRNPDVRGS LQTPQNRPHGHQSPELPEGY EQRTTVQGQVYFLHTQTGVS TWHDPRIPRDLNSVNCDELG PLPPGWEVRSTVSGRIYFVD HNNRTTQFTDPRLHHIMNHQ CQLKEPSQPLPLPSEGSLED EELPAQRYERDLVQKLKVLR HELSLQQPQAGHCRIEVSRE EIFEESYRQIMKMRPKDLKK RLMVKFRGEEGLDYGGVARE WLYLLCHEMLNPYYGLFQYS TDNIYMLQINPDSSINPDHL SYFHFVGRIMGLAVFHGHYI NGGFTVPFYKQLLGKPIQLS DLESVDPELHKSLVWILEND ITPVLDHTFCVEHNAFGRIL QHELKPNGRNVPVTEENKKE YVRLYVNWRFMRGIEAQFLA LQKGFNELIPQHLLKPFDQK ELELIIGGLDKIDLNDWKSN TRLKHCVADSNIVRWFWQAV ETFDEERRARLLQFVTGSTR VPLQGFKALQGSTGAAGPRL FTIHLIDANTDNLPKAHTCF NRIDIPPYESYEKLYEKLLT AVEETCGFAVE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASN 4 PRO 5 GLY 6 THR 7 ARG 8 ARG 9 ASN 10 GLY 11 SER 12 SER 13 ILE 14 LYS 15 ILE 16 ARG 17 LEU 18 THR 19 VAL 20 LEU 21 CYS 22 ALA 23 LYS 24 ASN 25 LEU 26 ALA 27 LYS 28 LYS 29 ASP 30 PHE 31 PHE 32 ARG 33 LEU 34 PRO 35 ASP 36 PRO 37 PHE 38 ALA 39 LYS 40 ILE 41 VAL 42 VAL 43 ASP 44 GLY 45 SER 46 GLY 47 GLN 48 CYS 49 HIS 50 SER 51 THR 52 ASP 53 THR 54 VAL 55 LYS 56 ASN 57 THR 58 LEU 59 ASP 60 PRO 61 LYS 62 TRP 63 ASN 64 GLN 65 HIS 66 TYR 67 ASP 68 LEU 69 TYR 70 VAL 71 GLY 72 LYS 73 THR 74 ASP 75 SER 76 ILE 77 THR 78 ILE 79 SER 80 VAL 81 TRP 82 ASN 83 HIS 84 LYS 85 LYS 86 ILE 87 HIS 88 LYS 89 LYS 90 GLN 91 GLY 92 ALA 93 GLY 94 PHE 95 LEU 96 GLY 97 CYS 98 VAL 99 ARG 100 LEU 101 LEU 102 SER 103 ASN 104 ALA 105 ILE 106 SER 107 ARG 108 LEU 109 LYS 110 ASP 111 THR 112 GLY 113 TYR 114 GLN 115 ARG 116 LEU 117 ASP 118 LEU 119 CYS 120 LYS 121 LEU 122 ASN 123 PRO 124 SER 125 ASP 126 THR 127 ASP 128 ALA 129 VAL 130 ARG 131 GLY 132 GLN 133 ILE 134 VAL 135 VAL 136 SER 137 LEU 138 GLN 139 THR 140 ARG 141 ASP 142 ARG 143 ILE 144 GLY 145 THR 146 GLY 147 GLY 148 SER 149 VAL 150 VAL 151 ASP 152 CYS 153 ARG 154 GLY 155 LEU 156 LEU 157 GLU 158 ASN 159 GLU 160 GLY 161 THR 162 VAL 163 TYR 164 GLU 165 ASP 166 SER 167 GLY 168 PRO 169 GLY 170 ARG 171 PRO 172 LEU 173 SER 174 CYS 175 PHE 176 MET 177 GLU 178 GLU 179 PRO 180 ALA 181 PRO 182 TYR 183 THR 184 ASP 185 SER 186 THR 187 GLY 188 ALA 189 ALA 190 ALA 191 GLY 192 GLY 193 GLY 194 ASN 195 CYS 196 ARG 197 PHE 198 VAL 199 GLU 200 SER 201 PRO 202 SER 203 GLN 204 ASP 205 GLN 206 ARG 207 LEU 208 GLN 209 ALA 210 GLN 211 ARG 212 LEU 213 ARG 214 ASN 215 PRO 216 ASP 217 VAL 218 ARG 219 GLY 220 SER 221 LEU 222 GLN 223 THR 224 PRO 225 GLN 226 ASN 227 ARG 228 PRO 229 HIS 230 GLY 231 HIS 232 GLN 233 SER 234 PRO 235 GLU 236 LEU 237 PRO 238 GLU 239 GLY 240 TYR 241 GLU 242 GLN 243 ARG 244 THR 245 THR 246 VAL 247 GLN 248 GLY 249 GLN 250 VAL 251 TYR 252 PHE 253 LEU 254 HIS 255 THR 256 GLN 257 THR 258 GLY 259 VAL 260 SER 261 THR 262 TRP 263 HIS 264 ASP 265 PRO 266 ARG 267 ILE 268 PRO 269 ARG 270 ASP 271 LEU 272 ASN 273 SER 274 VAL 275 ASN 276 CYS 277 ASP 278 GLU 279 LEU 280 GLY 281 PRO 282 LEU 283 PRO 284 PRO 285 GLY 286 TRP 287 GLU 288 VAL 289 ARG 290 SER 291 THR 292 VAL 293 SER 294 GLY 295 ARG 296 ILE 297 TYR 298 PHE 299 VAL 300 ASP 301 HIS 302 ASN 303 ASN 304 ARG 305 THR 306 THR 307 GLN 308 PHE 309 THR 310 ASP 311 PRO 312 ARG 313 LEU 314 HIS 315 HIS 316 ILE 317 MET 318 ASN 319 HIS 320 GLN 321 CYS 322 GLN 323 LEU 324 LYS 325 GLU 326 PRO 327 SER 328 GLN 329 PRO 330 LEU 331 PRO 332 LEU 333 PRO 334 SER 335 GLU 336 GLY 337 SER 338 LEU 339 GLU 340 ASP 341 GLU 342 GLU 343 LEU 344 PRO 345 ALA 346 GLN 347 ARG 348 TYR 349 GLU 350 ARG 351 ASP 352 LEU 353 VAL 354 GLN 355 LYS 356 LEU 357 LYS 358 VAL 359 LEU 360 ARG 361 HIS 362 GLU 363 LEU 364 SER 365 LEU 366 GLN 367 GLN 368 PRO 369 GLN 370 ALA 371 GLY 372 HIS 373 CYS 374 ARG 375 ILE 376 GLU 377 VAL 378 SER 379 ARG 380 GLU 381 GLU 382 ILE 383 PHE 384 GLU 385 GLU 386 SER 387 TYR 388 ARG 389 GLN 390 ILE 391 MET 392 LYS 393 MET 394 ARG 395 PRO 396 LYS 397 ASP 398 LEU 399 LYS 400 LYS 401 ARG 402 LEU 403 MET 404 VAL 405 LYS 406 PHE 407 ARG 408 GLY 409 GLU 410 GLU 411 GLY 412 LEU 413 ASP 414 TYR 415 GLY 416 GLY 417 VAL 418 ALA 419 ARG 420 GLU 421 TRP 422 LEU 423 TYR 424 LEU 425 LEU 426 CYS 427 HIS 428 GLU 429 MET 430 LEU 431 ASN 432 PRO 433 TYR 434 TYR 435 GLY 436 LEU 437 PHE 438 GLN 439 TYR 440 SER 441 THR 442 ASP 443 ASN 444 ILE 445 TYR 446 MET 447 LEU 448 GLN 449 ILE 450 ASN 451 PRO 452 ASP 453 SER 454 SER 455 ILE 456 ASN 457 PRO 458 ASP 459 HIS 460 LEU 461 SER 462 TYR 463 PHE 464 HIS 465 PHE 466 VAL 467 GLY 468 ARG 469 ILE 470 MET 471 GLY 472 LEU 473 ALA 474 VAL 475 PHE 476 HIS 477 GLY 478 HIS 479 TYR 480 ILE 481 ASN 482 GLY 483 GLY 484 PHE 485 THR 486 VAL 487 PRO 488 PHE 489 TYR 490 LYS 491 GLN 492 LEU 493 LEU 494 GLY 495 LYS 496 PRO 497 ILE 498 GLN 499 LEU 500 SER 501 ASP 502 LEU 503 GLU 504 SER 505 VAL 506 ASP 507 PRO 508 GLU 509 LEU 510 HIS 511 LYS 512 SER 513 LEU 514 VAL 515 TRP 516 ILE 517 LEU 518 GLU 519 ASN 520 ASP 521 ILE 522 THR 523 PRO 524 VAL 525 LEU 526 ASP 527 HIS 528 THR 529 PHE 530 CYS 531 VAL 532 GLU 533 HIS 534 ASN 535 ALA 536 PHE 537 GLY 538 ARG 539 ILE 540 LEU 541 GLN 542 HIS 543 GLU 544 LEU 545 LYS 546 PRO 547 ASN 548 GLY 549 ARG 550 ASN 551 VAL 552 PRO 553 VAL 554 THR 555 GLU 556 GLU 557 ASN 558 LYS 559 LYS 560 GLU 561 TYR 562 VAL 563 ARG 564 LEU 565 TYR 566 VAL 567 ASN 568 TRP 569 ARG 570 PHE 571 MET 572 ARG 573 GLY 574 ILE 575 GLU 576 ALA 577 GLN 578 PHE 579 LEU 580 ALA 581 LEU 582 GLN 583 LYS 584 GLY 585 PHE 586 ASN 587 GLU 588 LEU 589 ILE 590 PRO 591 GLN 592 HIS 593 LEU 594 LEU 595 LYS 596 PRO 597 PHE 598 ASP 599 GLN 600 LYS 601 GLU 602 LEU 603 GLU 604 LEU 605 ILE 606 ILE 607 GLY 608 GLY 609 LEU 610 ASP 611 LYS 612 ILE 613 ASP 614 LEU 615 ASN 616 ASP 617 TRP 618 LYS 619 SER 620 ASN 621 THR 622 ARG 623 LEU 624 LYS 625 HIS 626 CYS 627 VAL 628 ALA 629 ASP 630 SER 631 ASN 632 ILE 633 VAL 634 ARG 635 TRP 636 PHE 637 TRP 638 GLN 639 ALA 640 VAL 641 GLU 642 THR 643 PHE 644 ASP 645 GLU 646 GLU 647 ARG 648 ARG 649 ALA 650 ARG 651 LEU 652 LEU 653 GLN 654 PHE 655 VAL 656 THR 657 GLY 658 SER 659 THR 660 ARG 661 VAL 662 PRO 663 LEU 664 GLN 665 GLY 666 PHE 667 LYS 668 ALA 669 LEU 670 GLN 671 GLY 672 SER 673 THR 674 GLY 675 ALA 676 ALA 677 GLY 678 PRO 679 ARG 680 LEU 681 PHE 682 THR 683 ILE 684 HIS 685 LEU 686 ILE 687 ASP 688 ALA 689 ASN 690 THR 691 ASP 692 ASN 693 LEU 694 PRO 695 LYS 696 ALA 697 HIS 698 THR 699 CYS 700 PHE 701 ASN 702 ARG 703 ILE 704 ASP 705 ILE 706 PRO 707 PRO 708 TYR 709 GLU 710 SER 711 TYR 712 GLU 713 LYS 714 LEU 715 TYR 716 GLU 717 LYS 718 LEU 719 LEU 720 THR 721 ALA 722 VAL 723 GLU 724 GLU 725 THR 726 CYS 727 GLY 728 PHE 729 ALA 730 VAL 731 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _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 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . plasmid pProExHTb 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 $entity_1 0.04 mM '1H,13C-Ile,Met methyl' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _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 'ionic strength' 0.5 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 h2o C 13 h ppm 4.8 internal indirect . . . 1 h2o H 1 h ppm 4.8 internal indirect . . . 1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name sf1hect _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 1 375 375 ILE HD1 H 0.276 0.000 . 2 375 375 ILE CD1 C 10.193 0.000 . 3 382 382 ILE HD1 H 1.286 0.000 . 4 382 382 ILE CD1 C 13.529 0.000 . 5 390 390 ILE HD1 H 0.970 0.000 . 6 390 390 ILE CD1 C 8.655 0.000 . 7 391 391 MET HE H 1.561 0.000 . 8 391 391 MET CE C 11.813 0.000 . 9 393 393 MET HE H 1.978 0.000 . 10 393 393 MET CE C 15.978 0.000 . 11 403 403 MET HE H 1.508 0.000 . 12 403 403 MET CE C 13.875 0.000 . 13 429 429 MET HE H 1.901 0.000 . 14 429 429 MET CE C 15.405 0.000 . 15 444 444 ILE HD1 H 0.551 0.000 . 16 444 444 ILE CD1 C 10.791 0.000 . 17 446 446 MET HE H 2.168 0.000 . 18 446 446 MET CE C 15.449 0.000 . 19 449 449 ILE HD1 H 0.822 0.000 . 20 449 449 ILE CD1 C 10.545 0.000 . 21 455 455 ILE HD1 H 0.843 0.000 . 22 455 455 ILE CD1 C 10.673 0.000 . 23 469 469 ILE HD1 H 0.464 0.000 . 24 469 469 ILE CD1 C 22.676 0.000 . 25 470 470 MET HE H 1.724 0.000 . 26 470 470 MET CE C 14.131 0.000 . 27 480 480 ILE HD1 H 0.697 0.000 . 28 480 480 ILE CD1 C 8.754 0.000 . 29 497 497 ILE HD1 H 0.493 0.000 . 30 497 497 ILE CD1 C 9.364 0.000 . 31 516 516 ILE HD1 H 0.947 0.000 . 32 516 516 ILE CD1 C 10.727 0.000 . 33 539 539 ILE HD1 H 0.742 0.000 . 34 539 539 ILE CD1 C 9.063 0.000 . 35 571 571 MET HE H 1.677 0.000 . 36 571 571 MET CE C 13.816 0.000 . 37 574 574 ILE HD1 H 0.873 0.000 . 38 574 574 ILE CD1 C 12.890 0.000 . 39 589 589 ILE HD1 H 0.710 0.000 . 40 589 589 ILE CD1 C 24.063 0.000 . 41 605 605 ILE HD1 H -0.050 0.000 . 42 605 605 ILE CD1 C 9.711 0.000 . 43 606 606 ILE HD1 H 0.837 0.000 . 44 606 606 ILE CD1 C 10.977 0.000 . 45 612 612 ILE HD1 H 0.799 0.000 . 46 612 612 ILE CD1 C 10.946 0.000 . 47 632 632 ILE HD1 H 1.207 0.000 . 48 632 632 ILE CD1 C 11.635 0.000 . 49 683 683 ILE HD1 H 0.128 0.000 . 50 683 683 ILE CD1 C 11.055 0.000 . 51 686 686 ILE HD1 H 0.662 0.000 . 52 686 686 ILE CD1 C 11.671 0.000 . 53 703 703 ILE HD1 H 1.026 0.000 . 54 703 703 ILE CD1 C 11.128 0.000 . 55 705 705 ILE HD1 H 0.791 0.000 . 56 705 705 ILE CD1 C 10.575 0.000 . stop_ save_