Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T42658 | Target Info | |||
| Target Name | Herpesvirus ubiquitin-specific protease (HAUSP) | ||||
| Synonyms | Ubiquitin-specific-processing protease 7; Ubiquitin thioesterase 7; Ubiquitin carboxyl-terminal hydrolase 7; Herpesvirus-associated ubiquitin-specific protease; Deubiquitinating enzyme 7 | ||||
| Target Type | Preclinical Target | ||||
| Gene Name | USP7 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Bound form of Eupalinolide B | Ligand Info | |||||
| Structure Description | Crystal structure of USP7 in complex with its inhibitor | PDB:7XPY | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
GPLGSEAHLY
564 MQVQIVAEDQ574 FCGHQGNDMY584 DEEKVKYTVF594 KVLKNSSLAE604 FVQSLSQTMG 614 FPQDQIRLWP624 MQARSNGTKR634 PAMLDNEADG644 NKTMIELSDN654 ENPWTIFLET 664 VDPELAGATL676 PKFDKDHDVM686 LFLKMYDPKT696 RSLNYCGHIY706 TPISCKIRDL 716 LPVMCDRAGF726 IQDTSLILYE736 EVKPNLTERI746 QDYDVSLDKA756 LDELMDGDII 766 VFQKDDPEND776 NSELPTAKEY786 FRDLYHRVDV796 IFCDKTIPND806 PGFVVTLSNR 816 MNYFQVAKTV826 AQRLNTDPML836 LQFFKSQGYR846 DGPGNPLRHN856 YEGTLRDLLQ 866 FFKPRQPKKL876 YYQQLKMKIT886 DFENRRSFKC896 IWLNSQFREE906 EITLYPDKHG 916 CVRDLLEECK926 KAVELGEKAS936 GKLRLLEIVS946 YKIIGVHQED956 ELLECLSPAT 966 SRTFRIEEIP976 LDQVDIDKEN986 EMLVTVAHFH996 KEVFGTFGIP1006 FLLRIHQGEH 1016 FREVMKRIQS1026 LLDIQEKEFE1036 KFKFAIVMMG1046 RHQYINEDEY1056 EVNLKDFEPQ 1066 PGNMSHPRPW1076 LGLDHFNK
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| Ligand Name: 6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide | Ligand Info | |||||
| Structure Description | USP7 in complex with GNE6776 (6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl-[3,3'-bipyridine]-6-carboxamide) | PDB:5UQX | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [2] |
| PDB Sequence |
KHTGYVGLKN
218 QGATCYMNSL228 LQTLFFTNQL238 RKAVYMMPTE248 GDDSSKSVPL258 ALQRVFYELQ 268 HSDKPVGTKK278 LTKSFGWETL288 DSFMQHDVQE298 LCRVLLDNVE308 NKMKGTCVEG 318 TIPKLFRGKM328 VSYIQCKEVD338 YRSDRREDYY348 DIQLSIKGKK358 NIFESFVDYV 368 AVEQLDGDNK378 YDAGEHGLQE388 AEKGVKFLTL398 PPVLHLQLMR408 FMYDPQTDQN 418 IKINDRFEFP428 EQLPLDEFLQ438 KTDPKDPANY448 ILHAVLVHSG458 DNHGGHYVVY 468 LNPKGDGKWC478 KFDDDVVSRC488 TKEEAIEHNY498 GGHDDDLSVR508 HCTNAYMLVY 518 IRESKLSEVL528 QAVTDHDIPQ538 QLVERLQEEK548 RIEAQK
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| Ligand Name: 4-[2-Amino-4-Ethyl-5-(1h-Indazol-5-Yl)pyridin-3-Yl]phenol | Ligand Info | |||||
| Structure Description | USP7 in complex with GNE6640 (4-(2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl)phenol) | PDB:5UQV | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | No | [2] |
| PDB Sequence |
HTGYVGLKNQ
219 GATCYMNSLL229 QTLFFTNQLR239 KAVYMMPTEG249 DDSSKSVPLA259 LQRVFYELQH 269 SDKPVGTKKL279 TKSFGWETLD289 SFMQHDVQEL299 CRVLLDNVEN309 KMKGTCVEGT 319 IPKLFRGKMV329 SYIQCKEVDY339 RSDRREDYYD349 IQLSIKGKKN359 IFESFVDYVA 369 VEQLDGDNKY379 DAGEHGLQEA389 EKGVKFLTLP399 PVLHLQLMRF409 MIKINDRFEF 427 PEQLPLDEFL437 QKTDPKDPAN447 YILHAVLVHS457 GDNHGGHYVV467 YLNPKGDGKW 477 CKFDDDVVSR487 CTKEEAIEHN497 YGGHHCTNAY514 MLVYIRESKL524 SEVLQAVTDH 534 DIPQQLVERL544 QEEKRIEAQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8JM or .8JM2 or .8JM3 or :38JM;style chemicals stick;color identity;select .A:228 or .A:296 or .A:297 or .A:300 or .A:301 or .A:304 or .A:305 or .A:308 or .A:309 or .A:320 or .A:321 or .A:324 or .A:348 or .A:349 or .A:403 or .A:405 or .A:515; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Usp7-IN-3 | Ligand Info | |||||
| Structure Description | Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor | PDB:5N9T | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [3] |
| PDB Sequence |
SKKHTGYVGL
216 KNQGATCYMN226 SLLQTLFFTN236 QLRKAVYMMP246 TEGDDSSKSV256 PLALQRVFYE 266 LQHSDKPVGT276 KKLTKSFGWE286 TLDSFMQHDV296 QELCRVLLDN306 VENKMKGTCV 316 EGTIPKLFRG326 KMVSYIQCKE336 VDYRSDRRED346 YYDIQLSIKG356 KKNIFESFVD 366 YVAVEQLDGD376 NKYDAGEHGL386 QEAEKGVKFL396 TLPPVLHLQL406 MRFMYDPQTD 416 QNIKINDRFE426 FPEQLPLDEF436 LQKTDPKDPA446 NYILHAVLVH456 SGDNHGGHYV 466 VYLNPKGDGK476 WCKFDDDVVS486 RCTKEEAIEH496 NYGGHDDDLS506 VRHCTNAYML 516 VYIRESKLSE526 VLQAVTDHDI536 PQQLVERLQE546 EKRIEAQKRK556 ERQEHHH |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8QQ or .8QQ2 or .8QQ3 or :38QQ;style chemicals stick;color identity;select .A:224 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:420 or .A:456 or .A:458 or .A:459 or .A:460 or .A:461 or .A:465 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR224
3.518
HIS294
4.937
ASP295
2.644
VAL296
3.087
GLN297
3.084
GLN351
2.935
GLN405
3.906
LEU406
3.233
MET407
3.439
ARG408
3.286
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| Ligand Name: (R)-3-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-6-((2-(pyrrolidin-1-yl)ethyl)amino)pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of USP7 in complex with a 4-hydroxypiperidine based inhibitor | PDB:6F5H | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [4] |
| PDB Sequence |
SKKHTGYVGL
216 KNQGATCYMN226 SLLQTLFFTN236 QLRKAVYMMP246 TEGDDSSKSV256 PLALQRVFYE 266 LQHSDKPVGT276 KKLTKSFGWE286 TLDSFMQHDV296 QELCRVLLDN306 VENKMKGTCV 316 EGTIPKLFRG326 KMVSYIQCKE336 VDYRSDRRED346 YYDIQLSIKG356 KKNIFESFVD 366 YVAVEQLDGD376 NKYDAGEHGL386 QEAEKGVKFL396 TLPPVLHLQL406 MRFMYDPQTD 416 QNIKINDRFE426 FPEQLPLDEF436 LQKTDPKDPA446 NYILHAVLVH456 SGDNHGGHYV 466 VYLNPKGDGK476 WCKFDDDVVS486 RCTKEEAIEH496 NYGGRHCTNA513 YMLVYIRESK 523 LSEVLQAVTD533 HDIPQQLVER543 LQEEKRIEAQ553 KRKERQEHHH563 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CQ5 or .CQ52 or .CQ53 or :3CQ5;style chemicals stick;color identity;select .A:223 or .A:224 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:418 or .A:420 or .A:456 or .A:459 or .A:460 or .A:461 or .A:465 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS223
4.685
TYR224
3.584
HIS294
4.919
ASP295
3.014
VAL296
2.988
GLN297
3.150
GLN351
4.408
GLN405
4.163
LEU406
3.400
MET407
3.574
ARG408
3.134
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| Ligand Name: (R)-7-Bromo-3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)thieno[3,2-d]pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | Crystal structure of USP7 in complex with a potent, selective and reversible small-molecule inhibitor | PDB:5N9R | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [3] |
| PDB Sequence |
MSKKHTGYVG
215 LKNQGATCYM225 NSLLQTLFFT235 NQLRKAVYMM245 PTEGDDSSKS255 VPLALQRVFY 265 ELQHSDKPVG275 TKKLTKSFGW285 ETLDSFMQHD295 VQELCRVLLD305 NVENKMKGTC 315 VEGTIPKLFR325 GKMVSYIQCK335 EVDYRSDRRE345 DYYDIQLSIK355 GKKNIFESFV 365 DYVAVEQLDG375 DNKYDAGEHG385 LQEAEKGVKF395 LTLPPVLHLQ405 LMRFMYDPQT 415 DQNIKINDRF425 EFPEQLPLDE435 FLQKTDPKDP445 ANYILHAVLV455 HSGDNHGGHY 465 VVYLNPKGDG475 KWCKFDDDVV485 SRCTKEEAIE495 HNYGGHDDLS506 VRHCTNAYML 516 VYIRESKLSE526 VLQAVTDHDI536 PQQLVERLQE546 EKRIEAQKRK556 ERQEHH |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8RN or .8RN2 or .8RN3 or :38RN;style chemicals stick;color identity;select .A:223 or .A:224 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:420 or .A:456 or .A:459 or .A:460 or .A:461 or .A:465 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[2-[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]ethanesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of USP7 in complex with the covalent inhibitor, FT827 | PDB:5NGF | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [5] |
| PDB Sequence |
KHTGYVGLKN
218 QGATCYMNSL228 LQTLFFTNQL238 RKAVYMMPTE248 GDDSSKSVPL258 ALQRVFYELQ 268 HSDKPVGTKK278 LTKSFGWETL288 DSFMQHDVQE298 LCRVLLDNVE308 NKMKGTCVEG 318 TIPKLFRGKM328 VSYIQCKEVD338 YRSDRREDYY348 DIQLSIKGKK358 NIFESFVDYV 368 AVEQLDGDNK378 YDAGEHGLQE388 AEKGVKFLTL398 PPVLHLQLMR408 FMYNIKINDR 424 FEFPEQLPLD434 EFLQKTDPKD444 PANYILHAVL454 VHSGDNHGGH464 YVVYLNPKGD 474 GKWCKFDDDV484 VSRCTKEEAI494 EHNYGGHCTN512 AYMLVYIRES522 KLSEVLQAVT 532 DHDIPQQLVE542 RLQEEKRIEA552 QK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8WN or .8WN2 or .8WN3 or :38WN;style chemicals stick;color identity;select .A:223 or .A:224 or .A:291 or .A:292 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:456 or .A:460 or .A:461 or .A:462 or .A:463 or .A:465 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS223
1.814
TYR224
3.717
PHE291
4.301
MET292
3.176
HIS294
4.216
ASP295
2.769
VAL296
2.967
GLN297
2.993
GLN351
4.120
GLN405
3.976
LEU406
3.491
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| Ligand Name: (S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of USP7 in complex with the non-covalent inhibitor, FT671 | PDB:5NGE | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [5] |
| PDB Sequence |
GYVGLKNQGA
221 TCYMNSLLQT231 LFFTNQLRKA241 VYMMPTEGDD251 SSKSVPLALQ261 RVFYELQHSD 271 KPVGTKKLTK281 SFGWETLDSF291 MQHDVQELCR301 VLLDNVENKM311 KGTCVEGTIP 321 KLFRGKMVSY331 IQCKEVDYRS341 DRREDYYDIQ351 LSIKGKKNIF361 ESFVDYVAVE 371 QLDGDNKYDA381 GEHGLQEAEK391 GVKFLTLPPV401 LHLQLMRFMY411 DPQTDQNIKI 421 NDRFEFPEQL431 PLDEFLQKTD441 PKDPANYILH451 AVLVHSGDNH461 GGHYVVYLNP 471 KGDGKWCKFD481 DDVVSRCTKE491 EAIEHNYGGH501 CTNAYMLVYI519 RESKLSEVLQ 529 AVTDHDIPQQ539 LVERLQEEKR549 IEAQKRK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8WK or .8WK2 or .8WK3 or :38WK;style chemicals stick;color identity;select .A:223 or .A:224 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:420 or .A:456 or .A:458 or .A:459 or .A:460 or .A:461 or .A:465 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS223
4.709
TYR224
3.487
HIS294
4.915
ASP295
2.739
VAL296
2.950
GLN297
3.188
GLN351
3.774
GLN405
3.936
LEU406
3.447
MET407
3.626
ARG408
3.281
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| Ligand Name: Usp7-IN-1 | Ligand Info | |||||
| Structure Description | Structure of DUB complex | PDB:5VSB | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [6] |
| PDB Sequence |
TGYVGLKNQG
220 ATCYMNSLLQ230 TLFFTNQLRK240 AVYMMPTEGD250 DSSKSVPLAL260 QRVFYELQHS 270 DKPVGTKKLT280 KSFGWETLDS290 FMQHDVQELC300 RVLLDNVENK310 MKGTCVEGTI 320 PKLFRGKMVS330 YIQCKEVDYR340 SDRREDYYDI350 QLSIKGKKNI360 FESFVDYVAV 370 EQLDGDNKYD380 AGEHGLQEAE390 KGVKFLTLPP400 VLHLQLMRFM410 YDPQTDQNIK 420 INDRFEFPEQ430 LPLDEFLQKT440 DPKDPANYIL450 HAVLVHSGDN460 HGGHYVVYLN 470 PKGDGKWCKF480 DDDVVSRCTK490 EEAIEHNYGG500 CTNAYMLVYI519 RESKLSEVLQ 529 AVTDHDIPQQ539 LVERLQEEKR549 IEAQK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9QA or .9QA2 or .9QA3 or :39QA;style chemicals stick;color identity;select .A:224 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:420 or .A:456 or .A:459 or .A:460 or .A:461 or .A:465 or .A:512 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR224
3.228
HIS294
4.323
ASP295
2.578
VAL296
2.618
GLN297
2.666
GLN351
3.483
GLN405
3.628
LEU406
3.113
MET407
3.269
ARG408
3.064
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| Ligand Name: N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide | Ligand Info | |||||
| Structure Description | Structure of DUB complex | PDB:5VS6 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [6] |
| PDB Sequence |
KKHTGYVGLK
217 NQGATCYMNS227 LLQTLFFTNQ237 LRKAVYMMPT247 EGDDSSKSVP257 LALQRVFYEL 267 QHSDKPVGTK277 KLTKSFGWET287 LDSFMQHDVQ297 ELCRVLLDNV307 ENKMKGTCVE 317 GTIPKLFRGK327 MVSYIQCKEV337 DYRSDRREDY347 YDIQLSIKGK357 KNIFESFVDY 367 VAVEQLDGDN377 KYDAGEHGLQ387 EAEKGVKFLT397 LPPVLHLQLM407 RFMYDPQTDQ 417 NIKINDRFEF427 PEQLPLDEFL437 QKTDPKDPAN447 YILHAVLVHS457 GDNHGGHYVV 467 YLNPKGDGKW477 CKFDDDVVSR487 CTKEEAIEHN497 YGGHCTNAYM515 LVYIRESKLS 525 EVLQAVTDHD535 IPQQLVERLQ545 EEKRIEAQK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9QD or .9QD2 or .9QD3 or :39QD;style chemicals stick;color identity;select .A:223 or .A:224 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:420 or .A:456 or .A:459 or .A:460 or .A:461 or .A:465 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one | Ligand Info | |||||
| Structure Description | Structure of DUB complex | PDB:5VSK | ||||
| Method | X-ray diffraction | Resolution | 3.33 Å | Mutation | No | [6] |
| PDB Sequence |
KKHTGYVGLK
217 NQGATCYMNS227 LLQTLFFTNQ237 LRKAVYMMPT247 EGDDSSKSVP257 LALQRVFYEL 267 QHSDKPVGTK277 KLTKSFGWET287 LDSFMQHDVQ297 ELCRVLLDNV307 ENKMKGTCVE 317 GTIPKLFRGK327 MVSYIQCKEV337 DYRSDRREDY347 YDIQLSIKGK357 KNIFESFVDY 367 VAVEQLDGDN377 KYDAGEHGLQ387 EAEKGVKFLT397 LPPVLHLQLM407 RFMNIKINDR 424 FEFPEQLPLD434 EFLQKTDPKD444 PANYILHAVL454 VHSGDNHGGH464 YVVYLNPKGD 474 GKWCKFDDDV484 VSRCTKEEAI494 EHNYGGHCTN512 AYMLVYIRES522 KLSEVLQAVT 532 DHDIPQQLVE542 RLQEEKRIEA552
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9HS or .9HS2 or .9HS3 or :39HS;style chemicals stick;color identity;select .A:223 or .A:224 or .A:291 or .A:292 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:419 or .A:420 or .A:421 or .A:456 or .A:460 or .A:462 or .A:465 or .A:512 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS223
4.575
TYR224
2.753
PHE291
3.870
MET292
4.839
HIS294
3.099
ASP295
2.811
VAL296
2.511
GLN297
2.938
GLN351
3.100
GLN405
3.659
LEU406
3.644
MET407
3.472
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|||||
| Ligand Name: 3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one | Ligand Info | |||||
| Structure Description | USP7 IN COMPLEX WITH LIGAND COMPOUND 1 | PDB:6VN4 | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [7] |
| PDB Sequence |
SKKHTGYVGL
216 KNQGATCYMN226 SLLQTLFFTN236 QLRKAVYMMP246 TEGDDSSKSV256 PLALQRVFYE 266 LQHSDKPVGT276 KKLTKSFGWE286 TLDSFMQHDV296 QELCRVLLDN306 VENKMKGTCV 316 EGTIPKLFRG326 KMVSYIQCKE336 VDYRSDRRED346 YYDIQLSIKG356 KKNIFESFVD 366 YVAVEQLDGD376 NKYDAGEHGL386 QEAEKGVKFL396 TLPPVLHLQL406 MRFMYDPQTD 416 QNIKINDRFE426 FPEQLPLDEF436 LQKTDPKDPA446 NYILHAVLVH456 SGDNHGGHYV 466 VYLNPKGDGK476 WCKFDDDVVS486 RCTKEEAIEH496 NYGGHCTNAY514 MLVYIRESKL 524 SEVLQAVTDH534 DIPQQLVERL544 QEEKRIEAQK554 R
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R4D or .R4D2 or .R4D3 or :3R4D;style chemicals stick;color identity;select .A:223 or .A:224 or .A:291 or .A:292 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:420 or .A:456 or .A:460 or .A:461 or .A:465 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS223
4.609
TYR224
3.506
PHE291
4.902
MET292
3.620
HIS294
4.219
ASP295
2.579
VAL296
3.319
GLN297
2.605
GLN351
3.721
GLN405
3.599
LEU406
3.227
|
|||||
| Ligand Name: 1-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione | Ligand Info | |||||
| Structure Description | USP7 IN COMPLEX WITH LIGAND COMPOUND 23 | PDB:6VN3 | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [7] |
| PDB Sequence |
KKHTGYVGLK
217 NQGATCYMNS227 LLQTLFFTNQ237 LRKAVYMMPT247 EGDDSSKSVP257 LALQRVFYEL 267 QHSDKPVGTK277 KLTKSFGWET287 LDSFMQHDVQ297 ELCRVLLDNV307 ENKMKGTCVE 317 GTIPKLFRGK327 MVSYIQCKEV337 DYRSDRREDY347 YDIQLSIKGK357 KNIFESFVDY 367 VAVEQLDGDN377 KYDAGEHGLQ387 EAEKGVKFLT397 LPPVLHLQLM407 RFMNIKINDR 424 FEFPEQLPLD434 EFLQKTDPKD444 PANYILHAVL454 VHSGDNHGGH464 YVVYLNPKGD 474 GKWCKFDDDV484 VSRCTKEEAI494 EHNYGGHTNA513 YMLVYIRESK523 LSEVLQAVTD 533 HDIPQQLVER543 LQEEKRIEA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R3Y or .R3Y2 or .R3Y3 or :3R3Y;style chemicals stick;color identity;select .A:224 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:420 or .A:456 or .A:459 or .A:460 or .A:461 or .A:462 or .A:465 or .A:512 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR224
3.787
PHE291
4.316
MET292
2.645
GLN293
4.415
HIS294
2.894
ASP295
3.088
VAL296
2.871
GLN297
2.660
GLN351
4.071
GLN405
4.200
LEU406
3.606
MET407
3.430
|
|||||
| Ligand Name: [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | Ligand Info | |||||
| Structure Description | USP7 IN COMPLEX WITH LIGAND COMPOUND 7 | PDB:6VN5 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [7] |
| PDB Sequence |
SKKHTGYVGL
216 KNQGATCYMN226 SLLQTLFFTN236 QLRKAVYMMP246 TEGDDSSKSV256 PLALQRVFYE 266 LQHSDKPVGT276 KKLTKSFGWE286 TLDSFMQHDV296 QELCRVLLDN306 VENKMKGTCV 316 EGTIPKLFRG326 KMVSYIQCKE336 VDYRSDRRED346 YYDIQLSIKG356 KKNIFESFVD 366 YVAVEQLDGD376 NKYDAGEHGL386 QEAEKGVKFL396 TLPPVLHLQL406 MRFMYDPQTD 416 QNIKINDRFE426 FPEQLPLDEF436 LQKTDPKDPA446 NYILHAVLVH456 SGDNHGGHYV 466 VYLNPKGDGK476 WCKFDDDVVS486 RCTKEEAIEH496 NYGGTNAYML516 VYIRESKLSE 526 VLQAVTDHDI536 PQQLVERLQE546 EKRIEAQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R41 or .R412 or .R413 or :3R41;style chemicals stick;color identity;select .A:224 or .A:291 or .A:292 or .A:294 or .A:295 or .A:296 or .A:297 or .A:405 or .A:408 or .A:409 or .A:420 or .A:456 or .A:459 or .A:460 or .A:461 or .A:465 or .A:512 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[[7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione | Ligand Info | |||||
| Structure Description | USP7 IN COMPLEX WITH LIGAND COMPOUND 18 | PDB:6VN2 | ||||
| Method | X-ray diffraction | Resolution | 2.93 Å | Mutation | No | [7] |
| PDB Sequence |
SKKHTGYVGL
216 KNQGATCYMN226 SLLQTLFFTN236 QLRKAVYMMP246 TEGDDSSKSV256 PLALQRVFYE 266 LQHSDKPVGT276 KKLTKSFGWE286 TLDSFMQHDV296 QELCRVLLDN306 VENKMKGTCV 316 EGTIPKLFRG326 KMVSYIQCKE336 VDYRSDRRED346 YYDIQLSIKG356 KKNIFESFVD 366 YVAVEQLDGD376 NKYDAGEHGL386 QEAEKGVKFL396 TLPPVLHLQL406 MRFMYDPQTD 416 QNIKINDRFE426 FPEQLPLDEF436 LQKTDPKDPA446 NYILHAVLVH456 SGDNHGGHYV 466 VYLNPKGDGK476 WCKFDDDVVS486 RCTKEEAIEH496 NYGGHDDTNA513 YMLVYIRESK 523 LSEVLQAVTD533 HDIPQQLVER543 LQEEKRIEAQ553 K
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R44 or .R442 or .R443 or :3R44;style chemicals stick;color identity;select .A:224 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:420 or .A:456 or .A:460 or .A:465 or .A:512 or .A:513 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR224
3.654
PHE291
4.416
MET292
3.085
GLN293
4.910
HIS294
3.137
ASP295
2.727
VAL296
2.876
GLN297
2.793
GLN351
4.317
GLN405
4.118
LEU406
3.662
|
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| Ligand Name: [(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone | Ligand Info | |||||
| Structure Description | USP7 IN COMPLEX WITH LIGAND COMPOUND 14 | PDB:6VN6 | ||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | No | [7] |
| PDB Sequence |
SKKHTGYVGL
216 KNTCYMNSLL229 QTLFFTNQLR239 KAVYMMPTEG249 DDSSKSVPLA259 LQRVFYELQH 269 SDKPVGTKKL279 TKSFGWETLD289 SFMQHDVQEL299 CRVLLDNVEN309 KMKGTCVEGT 319 IPKLFRGKMV329 SYIQCKEVDY339 RSDRREDYYD349 IQLSIKGKKN359 IFESFVDYVA 369 VEQLDGDNKY379 DAGEHGLQEA389 EKGVKFLTLP399 PVLHLQLMRF409 MYDPQTDQNI 419 KINDRFEFPE429 QLPLDEFLQK439 TDPKDPANYI449 LHAVLVHSGD459 NHGGHYVVYL 469 NPKGDGKWCK479 FDDDVVSRCT489 KEEAIEHNYG499 TNAYMLVYIR520 ESKLSEVLQA 530 VTDHDIPQQL540 VERLQEEKRI550 EAQKR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R4J or .R4J2 or .R4J3 or :3R4J;style chemicals stick;color identity;select .A:224 or .A:291 or .A:292 or .A:293 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:420 or .A:456 or .A:459 or .A:460 or .A:465 or .A:512 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR224
3.676
PHE291
4.591
MET292
2.952
GLN293
4.552
HIS294
3.230
ASP295
2.796
VAL296
2.938
GLN297
2.811
GLN351
3.521
GLN405
3.640
LEU406
3.156
|
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| Ligand Name: Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate | Ligand Info | |||||
| Structure Description | USP7 in complex with a novel inhibitor | PDB:6M1K | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [8] |
| PDB Sequence |
KHTGYVGLKN
218 QGATCYMNSL228 LQTLFFTNQL238 RKAVYMMPTE248 GDDSSKSVPL258 ALQRVFYELQ 268 HSDKPVGTKK278 LTKSFGWETL288 DSFMQHDVQE298 LCRVLLDNVE308 NKMKGTCVEG 318 TIPKLFRGKM328 VSYIQCKEVD338 YRSDRREDYY348 DIQLSIKGKK358 NIFESFVDYV 368 AVEQLDGDNK378 YDAGEHGLQE388 AEKGVKFLTL398 PPVLHLQLMR408 FMYDPQTDQN 418 IKINDRFEFP428 EQLPLDEFLQ438 KTDPKDPANY448 ILHAVLVHSG458 DNHGGHYVVY 468 LNPKGDGKWC478 KFDDDVVSRC488 TKEEAIEHNY498 GGHHCTNAYM515 LVYIRESKLS 525 EVLQAVTDHD535 IPQQLVERLQ545 EEKRIEAQ
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EZF or .EZF2 or .EZF3 or :3EZF;style chemicals stick;color identity;select .A:224 or .A:294 or .A:295 or .A:296 or .A:297 or .A:351 or .A:405 or .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:418 or .A:419 or .A:420 or .A:456 or .A:459 or .A:460 or .A:461 or .A:465 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR224
3.953
HIS294
4.683
ASP295
3.256
VAL296
2.853
GLN297
3.108
GLN351
3.383
GLN405
4.135
LEU406
3.363
MET407
3.329
ARG408
3.299
PHE409
3.174
|
|||||
| Ligand Name: 4-[3-(1-Methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol | Ligand Info | |||||
| Structure Description | USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | PDB:5WHC | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [9] |
| PDB Sequence |
KHTGYVGLKN
218 QGATCYMNSL228 LQTLFFTNQL238 RKAVYMMPTE248 GDDSSKSVPL258 ALQRVFYELQ 268 HSDKPVGTKK278 LTKSFGWETL288 DSFMQHDVQE298 LCRVLLDNVE308 NKMKGTCVEG 318 TIPKLFRGKM328 VSYIQCKEVD338 YRSDRREDYY348 DIQLSIKGKK358 NIFESFVDYV 368 AVEQLDGDNK378 YDAGEHGLQE388 AEKGVKFLTL398 PPVLHLQLMR408 FMYDPQTDQN 418 IKINDRFEFP428 EQLPLDEFLQ438 KTDPKDPANY448 ILHAVLVHSG458 DNHGGHYVVY 468 LNPKGDGKWC478 KFDDDVVSRC488 TKEEAIEHNY498 GGHCTNAYML516 VYIRESKLSE 526 VLQAVTDHDI536 PQQLVERLQE546 EKRIEAQK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AJJ or .AJJ2 or .AJJ3 or :3AJJ;style chemicals stick;color identity;select .A:297 or .A:300 or .A:301 or .A:304 or .A:305 or .A:308 or .A:320 or .A:324 or .A:348 or .A:349 or .A:403 or .A:405 or .A:515; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Neuroinflammation inhibition by small-molecule targeting USP7 noncatalytic domain for neurodegenerative disease therapy. Sci Adv. 2022 Aug 12;8(32):eabo0789. | ||||
| REF 2 | USP7 small-molecule inhibitors interfere with ubiquitin binding. Nature. 2017 Oct 26;550(7677):534-538. | ||||
| REF 3 | Discovery and characterization of highly potent and selective allosteric USP7 inhibitors. Nat Chem Biol. 2018 Feb;14(2):118-125. | ||||
| REF 4 | Identification and Structure-Guided Development of Pyrimidinone Based USP7 Inhibitors. ACS Med Chem Lett. 2018 Feb 21;9(3):238-243. | ||||
| REF 5 | Molecular basis of USP7 inhibition by selective small-molecule inhibitors. Nature. 2017 Oct 26;550(7677):481-486. | ||||
| REF 6 | Structure-Guided Development of a Potent and Selective Non-covalent Active-Site Inhibitor of USP7. Cell Chem Biol. 2017 Dec 21;24(12):1490-1500.e11. | ||||
| REF 7 | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity. J Med Chem. 2020 May 28;63(10):5398-5420. | ||||
| REF 8 | N-benzylpiperidinol derivatives as novel USP7 inhibitors: Structure-activity relationships and X-ray crystallographic studies. Eur J Med Chem. 2020 Aug 1;199:112279. | ||||
| REF 9 | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques. J Med Chem. 2017 Dec 28;60(24):10056-10070. | ||||
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