Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T83198 | Target Info | |||
| Target Name | Cysteines of Keap1 (KEAP1 Cysteines) | ||||
| Synonyms | Kelch-like protein 19-Cysteines; Kelch-like ECH-associated protein 1-Cysteines; KLHL19-Cysteines; KIAA0132-Cysteines; INrf2-Cysteines; Cytosolic inhibitor of Nrf2-Cysteines | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | KEAP1 | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tecfidera | Ligand Info | |||||
| Structure Description | Crystal structure of Keap1 in complex with dimethyl fumarate (DMF) | PDB:6LRZ | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [1] |
| PDB Sequence |
RGSHMVGRLI
328 YTAGGYFRQS338 LSYLEAYNPS348 NGSWLRLADL358 QVPRSGLAGC368 VVGGLLYAVG 378 GRNNSPDGNT388 DSSALDCYNP398 MTNQWSPCAS408 MSVPRNRIGV418 GVIDGHIYAV 428 GGSHGCIHHS438 SVERYEPERD448 EWHLVAPMLT458 RRIGVGVAVL468 NRLLYAVGGF 478 DGTNRLNSAE488 CYYPERNEWR498 MITPMNTIRS508 GAGVCVLHNC518 IYAAGGYDGQ 528 DQLNSVERYD538 VETETWTFVA548 PMRHHRSALG558 ITVHQGKIYV568 LGGYDGHTFL 578 DSVECYDPDS588 DTWSEVTRMT598 SGRSGVGVAV608 TMEPC
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| Ligand Name: 1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane | Ligand Info | |||||
| Structure Description | Crystal structure of Keap1 in complex with dimethyl fumarate (DMF) | PDB:6LRZ | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [1] |
| PDB Sequence |
RGSHMVGRLI
328 YTAGGYFRQS338 LSYLEAYNPS348 NGSWLRLADL358 QVPRSGLAGC368 VVGGLLYAVG 378 GRNNSPDGNT388 DSSALDCYNP398 MTNQWSPCAS408 MSVPRNRIGV418 GVIDGHIYAV 428 GGSHGCIHHS438 SVERYEPERD448 EWHLVAPMLT458 RRIGVGVAVL468 NRLLYAVGGF 478 DGTNRLNSAE488 CYYPERNEWR498 MITPMNTIRS508 GAGVCVLHNC518 IYAAGGYDGQ 528 DQLNSVERYD538 VETETWTFVA548 PMRHHRSALG558 ITVHQGKIYV568 LGGYDGHTFL 578 DSVECYDPDS588 DTWSEVTRMT598 SGRSGVGVAV608 TMEPC
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| Ligand Name: 4-Amino-6-mercaptopyrazolo[3,4-d]pyrimidine | Ligand Info | |||||
| Structure Description | Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione | PDB:5WIY | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [2] |
| PDB Sequence |
RLIYTAGGYF
335 RQSLSYLEAY345 NPSDGTWLRL355 ADLQVPRSGL365 AGCVVGGLLY375 AVGGRNNSPD 385 GNTDSSALDC395 YNPMTNQWSP405 CAPMSVPRNR415 IGVGVIDGHI425 YAVGGSHGCI 435 HHNSVERYEP445 ERDEWHLVAP455 MLTRRIGVGV465 AVLNRLLYAV475 GGFDGTNRLN 485 SAECYYPERN495 EWRMITAMNT505 IRSGAGVCVL515 HNCIYAAGGY525 DGQDQLNSVE 535 RYDVATATWT545 FVAPMKHRRS555 ALGITVHQGR565 IYVLGGYDGH575 TFLDSVECYD 585 PDTDTWSEVT595 RMTSGRSGVG605 VAVT
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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 .1XM or .1XM2 or .1XM3 or :31XM;style chemicals stick;color identity;select .A:415 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:572; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(4-Hydroxyphenyl)propionic acid | Ligand Info | |||||
| Structure Description | Kelch domain of human Keap1 bound to inhibitory small molecule fragment: hydroxyphenyl propionic acid | PDB:5WHL | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
TAGGYFRQSL
339 SYLEAYNPSD349 GTWLRLADLQ359 VPRSGLAGCV369 VGGLLYAVGG379 RNNSPDGNTD 389 SSALDCYNPM399 TNQWSPCAPM409 SVPRNRIGVG419 VIDGHIYAVG429 GSHGCIHHNS 439 VERYEPERDE449 WHLVAPMLTR459 RIGVGVAVLN469 RLLYAVGGFD479 GTNRLNSAEC 489 YYPERNEWRM499 ITAMNTIRSG509 AGVCVLHNCI519 YAAGGYDGQD529 QLNSVERYDV 539 ATATWTFVAP549 MKHRRSALGI559 TVHQGRIYVL569 GGYDGHTFLD579 SVECYDPDTD 589 TWSEVTRMTS599 GRSGVGVAVT609
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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 .HPP or .HPP2 or .HPP3 or :3HPP;style chemicals stick;color identity;select .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(3-((3-(5-(Furan-2-Yl)-1,3,4-Oxadiazol-2-Yl)ureido)methyl)phenoxy)acetic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Keap1 in Complex with Synthetic Small Molecular based on a co-crystallization | PDB:3VNG | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
PKVGRLIYTA
10 GGYFRQSLSY20 LEAYNPSDGT30 WLRLADLQVP40 RSGLAGCVVG50 GLLYAVGGRN 60 NSPDGNTDSS70 ALDCYNPMTN80 QWSPCAPMSV90 PRNRIGVGVI100 DGHIYAVGGS 110 HGCIHHNSVE120 RYEPERDEWH130 LVAPMLTRRI140 GVGVAVLNRL150 LYAVGGFDGT 160 NRLNSAECYY170 PERNEWRMIT180 AMNTIRSGAG190 VCVLHNCIYA200 AGGYDGQDQL 210 NSVERYDVET220 ETWTFVAPMK230 HRRSALGITV240 HQGRIYVLGG250 YDGHTFLDSV 260 ECYDPDTDTW270 SEVTRMTSGR280 SGVGVAVT
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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 .FUU or .FUU2 or .FUU3 or :3FUU;style chemicals stick;color identity;select .A:13 or .A:15 or .A:17 or .A:42 or .A:43 or .A:59 or .A:61 or .A:251 or .A:256 or .A:281; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1s,2r)-2-{[(1s)-5-Methyl-1-[(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid | Ligand Info | |||||
| Structure Description | Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | PDB:4L7D | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [4] |
| PDB Sequence |
RLIYTAGGYF
335 RQSLSYLEAY345 NPSDGTWLDL355 ADLQVPRSGL365 AGCVVGGLLY375 AVGGRNNSPD 385 GNTDSSALDC395 YNPMTNQWSP405 CAPMSVPRNR415 IGVGVIDGHI425 YAVGGSHGCI 435 HHNSVERYEP445 ERDEWHLVAP455 MLTRRIGVGV465 AVLNRLLYAV475 GGFDGTNRLN 485 SAECYYPERN495 EWRMITAMNT505 IRSGAGVCVL515 HNCIYAAGGY525 DGQDQLNSVE 535 RYDVETETWT545 FVAPMKHRRS555 ALGITVHQGR565 IYVLGGYDGH575 TFLDSVECYD 585 PDTDTWSEVT595 RMTSGRSGVG605 VAVTLE
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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 .1VX or .1VX2 or .1VX3 or :31VX;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:414 or .A:415 or .A:462 or .A:508 or .A:509 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{[(1s)-2-{[(1r,2s)-2-(1h-Tetrazol-5-Yl)cyclohexyl]carbonyl}-1,2,3,4-Tetrahydroisoquinolin-1-Yl]methyl}-1h-Isoindole-1,3(2h)-Dione | Ligand Info | |||||
| Structure Description | Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione | PDB:4L7C | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [4] |
| PDB Sequence |
RLIYTAGGYF
335 RQSLSYLEAY345 NPSDGTWLDL355 ADLQVPRSGL365 AGCVVGGLLY375 AVGGRNNSPD 385 GNTDSSALDC395 YNPMTNQWSP405 CAPMSVPRNR415 IGVGVIDGHI425 YAVGGSHGCI 435 HHNSVERYEP445 ERDEWHLVAP455 MLTRRIGVGV465 AVLNRLLYAV475 GGFDGTNRLN 485 SAECYYPERN495 EWRMITAMNT505 IRSGAGVCVL515 HNCIYAAGGY525 DGQDQLNSVE 535 RYDVETETWT545 FVAPMKHRRS555 ALGITVHQGR565 IYVLGGYDGH575 TFLDSVECYD 585 PDTDTWSEVT595 RMTSGRSGVG605 VAVTLE
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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 .1VW or .1VW2 or .1VW3 or :31VW;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:414 or .A:415 or .A:462 or .A:509 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1s,2r)-2-{[(1s)-1-[(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid | Ligand Info | |||||
| Structure Description | STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid | PDB:4N1B | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [4] |
| PDB Sequence |
RLIYTAGGYF
335 RQSLSYLEAY345 NPSDGTWLDL355 ADLQVPRSGL365 AGCVVGGLLY375 AVGGRNNSPD 385 GNTDSSALDC395 YNPMTNQWSP405 CAPMSVPRNR415 IGVGVIDGHI425 YAVGGSHGCI 435 HHNSVERYEP445 ERDEWHLVAP455 MLTRRIGVGV465 AVLNRLLYAV475 GGFDGTNRLN 485 SAECYYPERN495 EWRMITAMNT505 IRSGAGVCVL515 HNCIYAAGGY525 DGQDQLNSVE 535 RYDVETETWT545 FVAPMKHRRS555 ALGITVHQGR565 IYVLGGYDGH575 TFLDSVECYD 585 PDTDTWSEVT595 RMTSGRSGVG605 VAVTLE
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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 .2FS or .2FS2 or .2FS3 or :32FS;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:414 or .A:415 or .A:462 or .A:508 or .A:509 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; 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,N'-Naphthalene-1,4-Diylbis(4-Methoxybenzenesulfonamide) | Ligand Info | |||||
| Structure Description | Crystal structure of cpd 16 bound to Keap1 Kelch domain | PDB:4IQK | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [5] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSNGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
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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 .IQK or .IQK2 or .IQK3 or :3IQK;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:415 or .A:462 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-({5-[(2,4-Dimethylphenyl)sulfonyl]-6-Oxo-1,6-Dihydropyrimidin-2-Yl}sulfanyl)-N-[2-(Trifluoromethyl)phenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of cpd 15 bound to Keap1 Kelch domain | PDB:4IN4 | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [5] |
| PDB Sequence |
PKVGRLIYTA
331 GGYFRQSLSY341 LEAYNPSDGT351 WLRLADLQVP361 RSGLAGCVVG371 GLLYAVGGRN 381 NSPDGNTDSS391 ALDCYNPMTN401 QWSPCAPMSV411 PRNRIGVGVI421 DGHIYAVGGS 431 HGCIHHNSVE441 RYEPERDEWH451 LVAPMLTRRI461 GVGVAVLNRL471 LYAVGGFDGT 481 NRLNSAECYY491 PERNEWRMIT501 AMNTIRSGAG511 VCVLHNCIYA521 AGGYDGQDQL 531 NSVERYDVET541 ETWTFVAPMK551 HRRSALGITV561 HQGRIYVLGG571 YDGHTFLDSV 581 ECYDPDTDTW591 SEVTRMTSGR601 SGVGVAVT
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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 .4ID or .4ID2 or .4ID3 or :34ID;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:414 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR334
3.179
SER363
3.446
GLY364
3.271
ARG380
3.656
ASN382
4.178
ASN414
4.508
ARG415
2.936
ILE461
3.910
GLY462
4.004
PHE478
3.563
ARG483
2.851
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| Ligand Name: (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide | Ligand Info | |||||
| Structure Description | Keap1 compound complex | PDB:7Q6S | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [6] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
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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 .91M or .91M2 or .91M3 or :391M;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid | Ligand Info | |||||
| Structure Description | Keap1 compound complex | PDB:7Q8R | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [6] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
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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 .9IB or .9IB2 or .9IB3 or :39IB;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide | Ligand Info | |||||
| Structure Description | Keap1 compound complex | PDB:7Q5H | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [6] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
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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 .92I or .92I2 or .92I3 or :392I;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:382 or .A:415 or .A:462 or .A:509 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Keap1-Nrf2-IN-5 | Ligand Info | |||||
| Structure Description | Keap1 macrocycle complex | PDB:6Z6A | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [7] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
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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 .Q9E or .Q9E2 or .Q9E3 or :3Q9E;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:382 or .A:414 or .A:415 or .A:462 or .A:509 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Keap1-Nrf2-IN-6 | Ligand Info | |||||
| Structure Description | Keap1 compound complex | PDB:7Q96 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [6] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
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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 .9P0 or .9P02 or .9P03 or :39P0;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:387 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR334
3.479
SER363
3.680
GLY364
3.197
ARG380
4.983
ASN382
3.459
ASN387
4.835
ARG415
3.366
ILE461
3.939
GLY462
4.340
PHE478
4.062
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| Ligand Name: (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide | Ligand Info | |||||
| Structure Description | Keap1 compound complex | PDB:7Q6Q | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [6] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8ZL or .8ZL2 or .8ZL3 or :38ZL;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:415 or .A:462 or .A:483 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid | Ligand Info | |||||
| Structure Description | KEAP1 Kelch domain in complex with Compound 9 | PDB:6TYM | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [8] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVETETW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .08A or .08A2 or .08A3 or :308A;style chemicals stick;color identity;select .A:334 or .A:336 or .A:363 or .A:364 or .A:380 or .A:382 or .A:387 or .A:414 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:574 or .A:575 or .A:576 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR334
3.162
ARG336
4.320
SER363
4.376
GLY364
3.614
ARG380
2.864
ASN382
2.913
ASN387
3.639
ASN414
3.025
ARG415
3.578
ILE461
3.609
GLY462
3.912
PHE478
3.571
ARG483
2.786
|
|||||
| Ligand Name: (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid | Ligand Info | |||||
| Structure Description | KEAP1 Kelch domain in complex with Compound 2 | PDB:6TYP | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| PDB Sequence |
RLIYTAGGYF
335 RQSLSYLEAY345 NPSDGTWLRL355 ADLQVPRSGL365 AGCVVGGLLY375 AVGGRNNSPD 385 GNTDSSALDC395 YNPMTNQWSP405 CAPMSVPRNR415 IGVGVIDGHI425 YAVGGSHGCI 435 HHNSVERYEP445 ERDEWHLVAP455 MLTRRIGVGV465 AVLNRLLYAV475 GGFDGTNRLN 485 SAECYYPERN495 EWRMITAMNT505 IRSGAGVCVL515 HNCIYAAGGY525 DGQDQLNSVE 535 RYDVETETWT545 FVAPMKHRRS555 ALGITVHQGR565 IYVLGGYDGH575 TFLDSVECYD 585 PDTDTWSEVT595 RMTSGRSGVG605 VAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PKG or .PKG2 or .PKG3 or :3PKG;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | KEAP1 IN COMPLEX WITH COMPOUND 6 | PDB:6SP1 | ||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [9] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQ8 or .LQ82 or .LQ83 or :3LQ8;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:365 or .A:366 or .A:380 or .A:382 or .A:414 or .A:415 or .A:416 or .A:462 or .A:508 or .A:509 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603 or .A:604 or .A:605; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR334
3.577
SER363
4.486
GLY364
3.341
LEU365
2.645
ALA366
4.854
ARG380
3.357
ASN382
3.805
ASN414
2.883
ARG415
3.233
ILE416
3.998
GLY462
3.666
|
|||||
| Ligand Name: (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide | Ligand Info | |||||
| Structure Description | KEAP1 IN COMPLEX WITH COMPOUND 23 | PDB:6SP4 | ||||
| Method | X-ray diffraction | Resolution | 2.59 Å | Mutation | No | [9] |
| PDB Sequence |
RLIYTAGGYF
335 RQSLSYLEAY345 NPSDGTWLRL355 ADLQVPRSGL365 AGCVVGGLLY375 AVGGRNNSPD 385 GNTDSSALDC395 YNPMTNQWSP405 CAPMSVPRNR415 IGVGVIDGHI425 YAVGGSHGCI 435 HHNSVERYEP445 ERDEWHLVAP455 MLTRRIGVGV465 AVLNRLLYAV475 GGFDGTNRLN 485 SAECYYPERN495 EWRMITAMNT505 IRSGAGVCVL515 HNCIYAAGGY525 DGQDQLNSVE 535 RYDVATATWT545 FVAPMKHRRS555 ALGITVHQGR565 IYVLGGYDGH575 TFLDSVECYD 585 PDTDTWSEVT595 RMTSGRSGVG605 VAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LQK or .LQK2 or .LQK3 or :3LQK;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:365 or .A:366 or .A:380 or .A:414 or .A:415 or .A:416 or .A:462 or .A:509 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603 or .A:604; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(4-Aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with NXPZ-2 | PDB:7XM2 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNTD 389 SSALDCYNPM399 TNQWSPCAPM409 SVPRNRIGVG419 VIDGHIYAVG429 GSHGCIHHNS 439 VERYEPERDE449 WHLVAPMLTR459 RIGVGVAVLN469 RLLYAVGGFD479 GTNRLNSAEC 489 YYPERNEWRM499 ITAMNTIRSG509 AGVCVLHNCI519 YAAGGYDGQD529 QLNSVERYDV 539 ETETWTFVAP549 MKHRRSALGI559 TVHQGRIYVL569 GGYDGHTFLD579 SVECYDPDTD 589 TWSEVTRMTS599 GRSGVGVAVT609
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GFD or .GFD2 or .GFD3 or :3GFD;style chemicals stick;color identity;select .X:333 or .X:334 or .X:363 or .X:364 or .X:379 or .X:380 or .X:414 or .X:415 or .X:461 or .X:462 or .X:463 or .X:477 or .X:478 or .X:483 or .X:508 or .X:509 or .X:525 or .X:530 or .X:555 or .X:556 or .X:572 or .X:577 or .X:602 or .X:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY333
4.853
TYR334
2.814
SER363
2.201
GLY364
2.932
GLY379
4.302
ARG380
3.193
ASN414
1.832
ARG415
2.422
ILE461
3.079
GLY462
2.678
VAL463
4.591
GLY477
4.286
|
|||||
| Ligand Name: N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide | Ligand Info | |||||
| Structure Description | Keap1 Kelch domain (residues 322-609) in complex with 6i | PDB:7XM5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [10] |
| PDB Sequence |
VGRLIYTAGG
333 YFRQSLSYLE343 AYNPSDGTWL353 RLADLQVPRS363 GLAGCVVGGL373 LYAVGGRNNT 388 DSSALDCYNP398 MTNQWSPCAP408 MSVPRNRIGV418 GVIDGHIYAV428 GGSHGCIHHN 438 SVERYEPERD448 EWHLVAPMLT458 RRIGVGVAVL468 NRLLYAVGGF478 DGTNRLNSAE 488 CYYPERNEWR498 MITAMNTIRS508 GAGVCVLHNC518 IYAAGGYDGQ528 DQLNSVERYD 538 VETETWTFVA548 PMKHRRSALG558 ITVHQGRIYV568 LGGYDGHTFL578 DSVECYDPDT 588 DTWSEVTRMT598 SGRSGVGVAV608 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GCI or .GCI2 or .GCI3 or :3GCI;style chemicals stick;color identity;select .A:333 or .A:334 or .A:335 or .A:336 or .A:337 or .A:363 or .A:364 or .A:379 or .A:380 or .A:389 or .A:414 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:574 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY333
4.979
TYR334
2.810
PHE335
3.670
ARG336
2.575
GLN337
4.680
SER363
2.659
GLY364
2.980
GLY379
4.871
ARG380
2.474
ASP389
4.844
ASN414
2.584
ARG415
2.944
ILE461
3.866
GLY462
3.648
|
|||||
| Ligand Name: N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6e | PDB:7XM4 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [10] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNTD 389 SSALDCYNPM399 TNQWSPCAPM409 SVPRNRIGVG419 VIDGHIYAVG429 GSHGCIHHNS 439 VERYEPERDE449 WHLVAPMLTR459 RIGVGVAVLN469 RLLYAVGGFD479 GTNRLNSAEC 489 YYPERNEWRM499 ITAMNTIRSG509 AGVCVLHNCI519 YAAGGYDGQD529 QLNSVERYDV 539 ETETWTFVAP549 MKHRRSALGI559 TVHQGRIYVL569 GGYDGHTFLD579 SVECYDPDTD 589 TWSEVTRMTS599 GRSGVGVAVT609
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GDJ or .GDJ2 or .GDJ3 or :3GDJ;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:365 or .A:379 or .A:380 or .A:414 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:574 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR334
3.139
SER363
2.243
GLY364
2.886
LEU365
4.786
GLY379
4.159
ARG380
2.717
ASN414
2.003
ARG415
2.933
ILE461
2.583
GLY462
3.442
PHE478
3.375
ARG483
3.253
|
|||||
| Ligand Name: Keap1-Nrf2-IN-11 | Ligand Info | |||||
| Structure Description | Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6k | PDB:7XM3 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [10] |
| PDB Sequence |
KVGRLIYTAG
332 GYFRQSLSYL342 EAYNPSDGTW352 LRLADLQVPR362 SGLAGCVVGG372 LLYAVGGRNN 382 TDSSALDCYN397 PMTNQWSPCA407 PMSVPRNRIG417 VGVIDGHIYA427 VGGSHGCIHH 437 NSVERYEPER447 DEWHLVAPML457 TRRIGVGVAV467 LNRLLYAVGG477 FDGTNRLNSA 487 ECYYPERNEW497 RMITAMNTIR507 SGAGVCVLHN517 CIYAAGGYDG527 QDQLNSVERY 537 DVETETWTFV547 APMKHRRSAL557 GITVHQGRIY567 VLGGYDGHTF577 LDSVECYDPD 587 TDTWSEVTRM597 TSGRSGVGVA607 VT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GED or .GED2 or .GED3 or :3GED;style chemicals stick;color identity;select .A:334 or .A:336 or .A:363 or .A:364 or .A:365 or .A:379 or .A:380 or .A:414 or .A:415 or .A:461 or .A:462 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR334
3.007
ARG336
4.636
SER363
2.763
GLY364
2.857
LEU365
4.853
GLY379
4.493
ARG380
2.979
ASN414
1.891
ARG415
2.767
ILE461
3.470
GLY462
3.746
PHE478
3.099
|
|||||
| Ligand Name: (1r,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | PDB:4IFN | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [11] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVETETW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .12O or .12O2 or .12O3 or :312O;style chemicals stick;color identity;select .X:334 or .X:363 or .X:364 or .X:380 or .X:382 or .X:414 or .X:415 or .X:462 or .X:508 or .X:509 or .X:555 or .X:556 or .X:572 or .X:577 or .X:602 or .X:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine | Ligand Info | |||||
| Structure Description | Crystal structure of N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine bound to human Keap1 Kelch domain | PDB:6V6Z | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [12] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVATATW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q5Y or .Q5Y2 or .Q5Y3 or :3Q5Y;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:382 or .A:414 or .A:415 or .A:462 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine | Ligand Info | |||||
| Structure Description | Crystal structure of N-(4-((4-methoxy-N-(2,2,2-trifluoroethyl)phenyl)sulfonamido)isoquinolin-1-yl)-N-((4-methoxyphenyl)sulfonyl)glycine bound to human Keap1 Kelch domain | PDB:6UF0 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [13] |
| PDB Sequence |
VGRLIYTAGG
333 YFRQSLSYLE343 AYNPSDGTWL353 RLADLQVPRS363 GLAGCVVGGL373 LYAVGGRNNS 383 PDGNTDSSAL393 DCYNPMTNQW403 SPCAPMSVPR413 NRIGVGVIDG423 HIYAVGGSHG 433 CIHHNSVERY443 EPERDEWHLV453 APMLTRRIGV463 GVAVLNRLLY473 AVGGFDGTNR 483 LNSAECYYPE493 RNEWRMITAM503 NTIRSGAGVC513 VLHNCIYAAG523 GYDGQDQLNS 533 VERYDVATAT543 WTFVAPMKHR553 RSALGITVHQ563 GRIYVLGGYD573 GHTFLDSVEC 583 YDPDTDTWSE593 VTRMTSGRSG603 VGVAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q5V or .Q5V2 or .Q5V3 or :3Q5V;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:414 or .A:415 or .A:461 or .A:462 or .A:477 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR334
2.970
SER363
3.467
GLY364
3.860
ARG380
3.340
ASN414
2.877
ARG415
2.633
ILE461
2.978
GLY462
3.963
GLY477
4.663
PHE478
3.279
ARG483
3.358
|
|||||
| Ligand Name: Keap1-Nrf2-IN-9 | Ligand Info | |||||
| Structure Description | Keap1 - inhibitor complex | PDB:6HWS | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [14] |
| PDB Sequence |
GRLIYTAGGY
334 FRQSLSYLEA344 YNPSDGTWLR354 LADLQVPRSG364 LAGCVVGGLL374 YAVGGRNNSP 384 DGNTDSSALD394 CYNPMTNQWS404 PCAPMSVPRN414 RIGVGVIDGH424 IYAVGGSHGC 434 IHHNSVERYE444 PERDEWHLVA454 PMLTRRIGVG464 VAVLNRLLYA474 VGGFDGTNRL 484 NSAECYYPER494 NEWRMITAMN504 TIRSGAGVCV514 LHNCIYAAGG524 YDGQDQLNSV 534 ERYDVETETW544 TFVAPMKHRR554 SALGITVHQG564 RIYVLGGYDG574 HTFLDSVECY 584 DPDTDTWSEV594 TRMTSGRSGV604 GVAVT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GX8 or .GX82 or .GX83 or :3GX8;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:380 or .A:414 or .A:415 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:577 or .A:602 or .A:603; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,2'-(Naphthalene-1,4-Diylbis(((4-Methoxyphenyl)sulfonyl)azanediyl))diacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain | PDB:4XMB | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [15] |
| PDB Sequence |
VGRLIYTAGG
333 YFRQSLSYLE343 AYNPSDGTWL353 RLADLQVPRS363 GLAGCVVGGL373 LYAVGGRNNS 383 PDGNTDSSAL393 DCYNPMTNQW403 SPCAPMSVPR413 NRIGVGVIDG423 HIYAVGGSHG 433 CIHHNSVERY443 EPERDEWHLV453 APMLTRRIGV463 GVAVLNRLLY473 AVGGFDGTNR 483 LNSAECYYPE493 RNEWRMITAM503 NTIRSGAGVC513 VLHNCIYAAG523 GYDGQDQLNS 533 VERYDVETET543 WTFVAPMKHR553 RSALGITVHQ563 GRIYVLGGYD573 GHTFLDSVEC 583 YDPDTDTWSE593 VTRMTSGRSG603 VGVAVT
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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 .41P or .41P2 or .41P3 or :341P;style chemicals stick;color identity;select .A:334 or .A:363 or .A:364 or .A:365 or .A:379 or .A:380 or .A:414 or .A:415 or .A:461 or .A:462 or .A:477 or .A:478 or .A:483 or .A:508 or .A:509 or .A:525 or .A:530 or .A:555 or .A:556 or .A:572 or .A:574 or .A:577 or .A:602 or .A:603; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR334
2.669
SER363
2.074
GLY364
3.055
LEU365
4.822
GLY379
4.241
ARG380
2.913
ASN414
1.874
ARG415
2.669
ILE461
2.280
GLY462
3.362
GLY477
4.289
PHE478
3.067
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| Ligand Name: (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-pyridin-3-yl-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063 | PDB:5DAF | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [16] |
| PDB Sequence |
RTFSYTLEDH
59 TKQAFGIMNE69 LRLSQQLCDV79 TLQVKYQDAP89 AAQFMAHKVV99 LASSSPVFKA 109 MFTMEVVSIE126 GIHPKVMERL136 IEFAYTASIS146 MGEKCVLHVM156 NGAVMYQIDS 166 VVRACSDFLV176 Q
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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 .58E or .58E2 or .58E3 or :358E;style chemicals stick;color identity;select .A:85 or .A:129 or .A:131 or .A:132 or .A:135 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:154 or .A:155; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014 | PDB:5DAD | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [16] |
| PDB Sequence |
RTFSYTLEDH
59 TKQAFGIMNE69 LRLSQQLCDV79 TLQVKYQDAP89 AAQFMAHKVV99 LASSSPVFKA 109 MFTMEVVSIE126 GIHPKVMERL136 IEFAYTASIS146 MGEKCVLHVM156 NGAVMYQIDS 166 VVRACSDFLV176 QQL
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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 .TX6 or .TX62 or .TX63 or :3TX6;style chemicals stick;color identity;select .A:85 or .A:129 or .A:131 or .A:132 or .A:135 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:154 or .A:155; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Britannin | Ligand Info | |||||
| Structure Description | BTB domain of KEAP1 in complex with XX3 | PDB:5GIT | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [17] |
| PDB Sequence |
TFSYTLEDHT
60 KQAFGIMNEL70 RLSQQLCDVT80 LQVKYQDAPA90 AQFMAHKVVL100 ASSSPVFKAM 110 FTNGLREQGM120 EVVSIEGIHP130 KVMERLIEFA140 YTASISMGEK150 CVLHVMNGAV 160 MYQIDSVVRA170 CADFLVQQLD180
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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 .XXT or .XXT2 or .XXT3 or :3XXT;style chemicals stick;color identity;select .A:85 or .A:129 or .A:131 or .A:132 or .A:135 or .A:150 or .A:151 or .A:154 or .A:155; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (13alpha,18alpha)-2-Cyano-3-Hydroxy-12-Oxooleana-2,9(11)-Dien-28-Oic Acid | Ligand Info | |||||
| Structure Description | BTB domain of KEAP1 in complex with CDDO | PDB:4CXT | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | Yes | [18] |
| PDB Sequence |
NRTFSYTLED
58 HTKQAFGIMN68 ELRLSQQLCD78 VTLQVKYQDA88 PAAQFMAHKV98 VLASSSPVFK 108 AMFTNGLREQ118 GMEVVSIEGI128 HPKVMERLIE138 FAYTASISMG148 EKCVLHVMNG 158 AVMYQIDSVV168 RACADFLVQQ178 LD
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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 .SXJ or .SXJ2 or .SXJ3 or :3SXJ;style chemicals stick;color identity;select .A:85 or .A:86 or .A:129 or .A:131 or .A:132 or .A:135 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:154 or .A:155; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[4-[(5R)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human KEAP1 BTB Domain in Complex with isoxazoline-based inhibitor | PDB:6FFM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [19] |
| PDB Sequence |
RTFSYTLEDH
59 TKQAFGIMNE69 LRLSQQLCDV79 TLQVKYQDAP89 AAQFMAHKVV99 LASSSPVFKA 109 MFTNGLREQG119 MEVVSIEGIH129 PKVMERLIEF139 AYTASISMGE149 KCVLHVMNGA 159 VMYQIDSVVR169 ACADFLVQQL179 D
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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 .D8N or .D8N2 or .D8N3 or :3D8N;style chemicals stick;color identity;select .A:87 or .A:129 or .A:131 or .A:150 or .A:151 or .A:154; 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 | Structural insights into the multiple binding modes of Dimethyl Fumarate (DMF) and its analogs to the Kelch domain of Keap1. FEBS J. 2021 Mar;288(5):1599-1613. | ||||
| REF 2 | Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2). Biochemistry. 2020 Feb 4;59(4):563-581. | ||||
| REF 3 | Crystal Structure of Keap1 in Complex with Synthetic Small Molecular based on a co-crystallization | ||||
| REF 4 | Binding mode and structure-activity relationships around direct inhibitors of the Nrf2-Keap1 complex. ChemMedChem. 2014 Apr;9(4):699-705. | ||||
| REF 5 | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg Med Chem. 2013 Jul 15;21(14):4011-9. | ||||
| REF 6 | Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. J Med Chem. 2022 Feb 24;65(4):3473-3517. | ||||
| REF 7 | Mining Natural Products for Macrocycles to Drug Difficult Targets. J Med Chem. 2021 Jan 28;64(2):1054-1072. | ||||
| REF 8 | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg Med Chem Lett. 2020 Feb 15;30(4):126852. | ||||
| REF 9 | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction. ACS Med Chem Lett. 2020 Apr 3;11(5):740-746. | ||||
| REF 10 | Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.. doi:10.1021/acs.jmedchem.2c00170. | ||||
| REF 11 | Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes | ||||
| REF 12 | Synthesis and Evaluation of Noncovalent Naphthalene-Based KEAP1-NRF2 Inhibitors. ACS Med Chem Lett. 2020 Feb 19;11(4):521-527. | ||||
| REF 13 | Isoquinoline Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-like 2 (KEAP1-NRF2) Inhibitors with High Metabolic Stability. J Med Chem. 2020 Jun 25;63(12):6547-6560. | ||||
| REF 14 | Keap1-inhibitor complex | ||||
| REF 15 | Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators. Eur J Med Chem. 2015 Oct 20;103:252-68. | ||||
| REF 16 | Characterization of novel small-molecule NRF2 activators: Structural and biochemical validation of stereospecific KEAP1 binding. Biochim Biophys Acta. 2016 Nov;1860(11 Pt A):2537-2552. | ||||
| REF 17 | Britanin Ameliorates Cerebral Ischemia-Reperfusion Injury by Inducing the Nrf2 Protective Pathway. Antioxid Redox Signal. 2017 Oct 10;27(11):754-768. | ||||
| REF 18 | Structure of the BTB domain of Keap1 and its interaction with the triterpenoid antagonist CDDO. PLoS One. 2014 Jun 4;9(6):e98896. | ||||
| REF 19 | Effects of 3-Bromo-4,5-dihydroisoxazole Derivatives on Nrf2 Activation and Heme Oxygenase-1 Expression. ChemistryOpen. 2018 Oct 12;7(11):858-864. | ||||
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