Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T80896 | Target Info | |||
| Target Name | Estrogen receptor beta (ESR2) | ||||
| Synonyms | Oestrogen receptor beta; Nuclear receptor subfamily 3 group A member 2; NR3A2; Erbeta; ESTRB; ER-beta; Beta-1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | ESR2 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Estradiol | Ligand Info | |||||
| Structure Description | Crystal structure of phosphorylated estrogen receptor beta ligand binding domain | PDB:3OLL | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
ALSPEQLVLT
271 LLEAEPPHVL281 ISRPSAPFTE291 ASMMMSLTKL301 ADKELVHMIS311 WAKKIPGFVE 321 LSLFDQVRLL331 ESCWMEVLMM341 GLMWRSIDHP351 GKLIFAPDLV361 LDRDEGKCVE 371 GILEIFDMLL381 ATTSRFRELK391 LQHKEYLCVK401 AMILLNSSMY411 PLVTATADSS 423 RKLAHLLNAV433 TDALVWVIAK443 SGISSQQQSM453 RLANLLMLLS463 HVRHASNKGM 473 EHLLNMKCKN483 VVPVDLLLEM494 LNAH
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Genistein | Ligand Info | |||||
| Structure Description | HUMAN OESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH PARTIAL AGONIST GENISTEIN | PDB:1QKM | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
LDALSPEQLV
269 LTLLEAEPPH279 VLISRPASMM295 MSLTKLADKE305 LVHMISWAKK315 IPGFVELSLF 325 DQVRLLESCW335 MEVLMMGLMW345 RSIDHPGKLI355 FAPDLVLDRD365 EGKCVEGILE 375 IFDMLLATTS385 RFRELKLQHK395 EYLCVKAMIL405 LNSSMYPLVA420 DSSRKLAHLL 430 NAVTDALVWV440 IAKSGISSQQ450 QSMRLANLLM460 LLSHVRHASN470 KGMEHLLNMK 480 CKNVVPVYDL490 LLEMLNAHVL500
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Erteberel | Ligand Info | |||||
| Structure Description | Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia | PDB:2I0G | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LISRPASMMM296 SLTKLADKEL306 VHMISWAKKI316 PGFVELSLFD 326 QVRLLESCWM336 EVLMMGLMWR346 SIDHPGKLIF356 APDLVLDRDE366 GKCVEGILEI 376 FDMLLATTSR386 FRELKLQHKE396 YLCVKAMILL406 NSSMYPLVSS423 RKLAHLLNAV 433 TDALVWVIAK443 SGISSQQQSM453 RLANLLMLLS463 HVRHASNKGM473 EHLLNMKVPV 487 YDLLLEMLNA497 H
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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 .I0G or .I0G2 or .I0G3 or :3I0G;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
3.217
LEU298
3.845
THR299
4.008
LEU301
4.011
ALA302
4.171
GLU305
2.477
MET336
3.847
LEU339
3.540
MET340
3.791
LEU343
4.392
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| Ligand Name: Afimoxifene | Ligand Info | |||||
| Structure Description | A second binding site for hydroxytamoxifen within the coactivator-binding groove of estrogen receptor beta | PDB:2FSZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
SPEQLVLTLL
273 EAEPPHVLIS283 RPSAPFTEAS293 MMMSLTKLAD303 KELVHMISWA313 KKIPGFVELS 323 LFDQVRLLES333 SWMEVLMMGL343 MWRSIDHPGK353 LIFAPDLVLD363 RDEGKSVEGI 373 LEIFDMLLAT383 TSRFRELKLQ393 HKEYLCVKAM403 ILLNSSMSRK425 LAHLLNAVTD 435 ALVWVIAKSG445 ISSQQQSMRL455 ANLLMLLSHV465 RHASNKGMEH475 LLNMNVVPVY 488 DLLLEMLNAH498 VLR
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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 .OHT or .OHT2 or .OHT3 or :3OHT;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:303 or .A:305 or .A:306 or .A:307 or .A:309 or .A:310 or .A:314 or .A:319 or .A:324 or .A:327 or .A:328 or .A:331 or .A:332 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
3.373
LEU298
3.675
THR299
3.403
LEU301
3.735
ALA302
3.832
ASP303
2.794
GLU305
2.674
LEU306
3.175
VAL307
4.870
MET309
3.788
ILE310
3.551
LYS314
3.463
PHE319
4.945
LEU324
3.893
GLN327
3.566
VAL328
3.544
LEU331
3.469
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| Ligand Name: ERB-041 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH ERB-041 | PDB:1X7B | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [5] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMDS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNAHVL
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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 .041 or .0412 or .0413 or :3041;style chemicals stick;color identity;select .A:295 or .A:298 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: R,R-THC | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | PDB:1L2J | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [6] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LISRTEASMM295 MSLTKLADKE305 LVHMISWAKK315 IPGFVELSLF 325 DQVRLLESCW335 MEVLMMGLMW345 RSIDHPGKLI355 FAPDLVLDRD365 EGKCVEGILE 375 IFDMLLATTS385 RFRELKLQHK395 EYLCVKAMIL405 LNSLVTATQD419 ADSSRKLAHL 429 LNAVTDALVW439 VIAKSGISSQ449 QQSMRLANLL459 MLLSHVRHAS469 NKGMEHLLNM 479 KCKNVVPVYD489 LLLEMLNAHV499 LR
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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 .ETC or .ETC2 or .ETC3 or :3ETC;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:487; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
4.396
LEU298
3.429
THR299
3.391
LEU301
4.114
ALA302
3.755
GLU305
2.580
TRP335
4.364
MET336
4.206
LEU339
3.638
MET340
4.079
LEU343
3.463
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| Ligand Name: ERB-196 | Ligand Info | |||||
| Structure Description | Crystal structure of estrogen receptor beta complexed with way-202196 | PDB:1YYE | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [7] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMDS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNAHVL
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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 .196 or .1962 or .1963 or :3196;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:472 or .A:475 or .A:476 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL | Ligand Info | |||||
| Structure Description | Crystal structure of estrogen receptor beta complexed with 1-chloro-6-(4-hydroxy-phenyl)-naphthalen-2-ol | PDB:1YY4 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [7] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMDS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNA
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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 .4NA or .4NA2 or .4NA3 or :34NA;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; 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-(5-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Receptor beta complexed with WAY-338 | PDB:1U3R | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [8] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMQD419 ADSSRKLAHL 429 LNAVTDALVW439 VIAKSGISSQ449 QQSMRLANLL459 MLLSHVRHAS469 NKGMEHLLNM 479 KCKNVVPVYD489 LLLEMLNAHV499 L
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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 .338 or .3382 or .3383 or :3338;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:472 or .A:475 or .A:476 or .A:479 or .A:491; 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-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-397 | PDB:1U9E | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSSSR424 KLAHLLNAVT 434 DALVWVIAKS444 GISSQQQSMR454 LANLLMLLSH464 VRHASNKGME474 HLLNMKCKNV 484 VPVYDLLLEM494 LNA
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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 .397 or .3972 or .3973 or :3397;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of phosphorylated estrogen receptor beta ligand binding domain | PDB:3OLL | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
ALSPEQLVLT
271 LLEAEPPHVL281 ISRPSAPFTE291 ASMMMSLTKL301 ADKELVHMIS311 WAKKIPGFVE 321 LSLFDQVRLL331 ESCWMEVLMM341 GLMWRSIDHP351 GKLIFAPDLV361 LDRDEGKCVE 371 GILEIFDMLL381 ATTSRFRELK391 LQHKEYLCVK401 AMILLNSSMY411 PLVTATADSS 423 RKLAHLLNAV433 TDALVWVIAK443 SGISSQQQSM453 RLANLLMLLS463 HVRHASNKGM 473 EHLLNMKCKN483 VVPVDLLLEM494 LNAH
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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 .PTR or .PTR2 or .PTR3 or :3PTR;style chemicals stick;color identity;select .A:303 or .A:486 or .A:487 or .A:489 or .A:490 or .A:491 or .A:492 or .A:493; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Receptor Beta Complexed with WAY-555 | PDB:2NV7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [9] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMDS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNAHVL
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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 .555 or .5552 or .5553 or :3555;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
3.032
LEU298
3.675
THR299
4.615
LEU301
3.877
ALA302
4.015
GLU305
2.678
MET336
3.992
LEU339
3.487
MET340
4.155
LEU343
4.331
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| Ligand Name: (3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol | Ligand Info | |||||
| Structure Description | Estrogen receptor beta ligand binding domain in complex with a Benzopyran agonist | PDB:2JJ3 | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [10] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LISRPASMMM296 SLTKLADKEL306 VHMISWAKKI316 PGFVELSLFD 326 QVRLLESCWM336 EVLMMGLMWR346 SIDHPGKLIF356 APDLVLDRDE366 GKCVEGILEI 376 FDMLLATTSR386 FRELKLQHKE396 YLCVKAMILL406 NSSMYPLVSS423 RKLAHLLNAV 433 TDALVWVIAK443 SGISSQQQSM453 RLANLLMLLS463 HVRHASNKGM473 EHLLNMKNVV 485 PVYDLLLEML495 NAHV
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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 .JJ3 or .JJ32 or .JJ33 or :3JJ3;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479 or .A:487; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
3.441
LEU298
3.795
THR299
3.112
LEU301
4.178
ALA302
3.307
GLU305
2.433
MET336
3.892
LEU339
3.599
MET340
3.880
LEU343
4.294
ARG346
3.327
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| Ligand Name: (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol | Ligand Info | |||||
| Structure Description | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | PDB:2Z4B | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [11] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LISRPASMMM296 SLTKLADKEL306 VHMISWAKKI316 PGFVELSLFD 326 QVRLLESCWM336 EVLMMGLMWR346 SIDHPGKLIF356 APDLVLDRDE366 GKCVEGILEI 376 FDMLLATTSR386 FRELKLQHKE396 YLCVKAMILL406 NSSMYPLVSS423 RKLAHLLNAV 433 TDALVWVIAK443 SGISSQQQSM453 RLANLLMLLS463 HVRHASNKGM473 EHLLNMKVPV 487 YDLLLEMLNA497 H
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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 .DC8 or .DC82 or .DC83 or :3DC8;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
3.341
LEU298
3.615
THR299
3.877
LEU301
3.973
ALA302
4.012
GLU305
2.419
MET336
3.700
LEU339
3.511
MET340
3.774
LEU343
4.551
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| Ligand Name: (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol | Ligand Info | |||||
| Structure Description | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | PDB:2QTU | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [12] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LISRPASMMM296 SLTKLADKEL306 VHMISWAKKI316 PGFVELSLFD 326 QVRLLESCWM336 EVLMMGLMWR346 SIDHPGKLIF356 APDLVLDRDE366 GKCVEGILEI 376 FDMLLATTSR386 FRELKLQHKE396 YLCVKAMILL406 NSSMYPLVSS423 RKLAHLLNAV 433 TDALVWVIAK443 SGISSQQQSM453 RLANLLMLLS463 HVRHASNKGM473 EHLLNMKVYD 489 LLLEMLNAH
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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 .3AS or .3AS2 or .3AS3 or :33AS;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:477 or .A:479 or .A:487; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
3.905
LEU298
3.332
THR299
3.027
LEU301
4.446
ALA302
3.053
GLU305
2.630
MET336
3.731
LEU339
3.552
MET340
3.924
LEU343
4.544
ARG346
3.579
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| Ligand Name: 4-(2-{[4-{[3-(4-Chlorophenyl)propyl]sulfanyl}-6-(1-piperazinyl)-1,3,5-triazin-2-YL]amino}ethyl)phenol | Ligand Info | |||||
| Structure Description | Estrogen Receptor beta with Selective Triazine Modulator | PDB:1NDE | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [13] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LISRPSFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMYA416 TQDADSSRKL 426 AHLLNAVTDA436 LVWVIAKSGI446 SSQQQSMRLA456 NLLMLLSHVR466 HASNKGMEHL 476 LNMKCKPVYD489 LLLEMLNAHV499 L
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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 .MON or .MON2 or .MON3 or :3MON;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:303 or .A:305 or .A:306 or .A:335 or .A:336 or .A:339 or .A:340 or .A:342 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479 or .A:486 or .A:487; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
3.582
LEU298
3.488
THR299
4.286
LEU301
4.035
ALA302
3.003
ASP303
2.926
GLU305
2.637
LEU306
3.632
TRP335
4.348
MET336
4.366
LEU339
2.851
MET340
3.511
GLY342
4.438
|
|||||
| Ligand Name: 2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol | Ligand Info | |||||
| Structure Description | HUMAN ESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH KB095285 AND CIA12 COACTIVATOR PEPTIDE | PDB:4ZI1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [14] |
| PDB Sequence |
ALSPEQLVLT
271 LLEAEPPHVL281 ISRPSAPFTE291 ASMMMSLTKL301 ADKELVHMIS311 WAKKIPGFVE 321 LSLFDQVRLL331 ESCWMEVLMM341 GLMWRSIDHP351 GKLIFAPDLV361 LDRDEGKCVE 371 GILEIFDMLL381 ATTSRFRELK391 LQHKEYLCVK401 AMILLNSADS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNAHVLRG502
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KB0 or .KB02 or .KB03 or :3KB0;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479 or .A:491; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
3.901
LEU298
3.579
THR299
3.508
LEU301
3.872
ALA302
3.204
GLU305
2.592
TRP335
3.770
MET336
3.493
LEU339
3.572
MET340
4.029
LEU343
3.893
|
|||||
| Ligand Name: (2~{S})-2,3-bis(4-hydroxyphenyl)propanenitrile | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor beta Ligand-binding Domain in Complex with S-DPN | PDB:7XVY | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | Yes | [15] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SREASMMMSL298 TKLADKELVH308 MISWAKKIPG318 FVELSLFDQV 328 RLLESSWMEV338 LMMGLMWRSI348 DHPGKLIFAP358 DLVLDRDEGK368 SVEGILEIFD 378 MLLATTSRFR388 ELKLQHKEYL398 CVKAMILLNS408 SDSSRKLAHL429 LNAVTDALVW 439 VIAKSGISSQ449 QQSMRLANLL459 MLLSHVRHAS469 NKGMEHLLNM479 KSKNVVPVYD 489 LLLEMLNAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I0K or .I0K2 or .I0K3 or :3I0K;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479 or .A:485; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
2.838
LEU298
2.555
THR299
2.949
LEU301
2.780
ALA302
2.419
GLU305
1.738
TRP335
4.768
MET336
2.953
LEU339
2.651
MET340
2.727
LEU343
2.904
|
|||||
| Ligand Name: (2~{R})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R)-2-(2-chloro-4-hydroxyphenyl)-3-(4-hydroxyphenyl)propanenitrile | PDB:7XWQ | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | Yes | [15] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SREASMMMSL298 TKLADKELVH308 MISWAKKIPG318 FVELSLFDQV 328 RLLESSWMEV338 LMMGLMWRSI348 DHPGKLIFAP358 DLVLDRDEGK368 SVEGILEIFD 378 MLLATTSRFR388 ELKLQHKEYL398 CVKAMILLNS408 SDSSRKLAHL429 LNAVTDALVW 439 VIAKSGISSQ449 QQSMRLANLL459 MLLSHVRHAS469 NKGMEHLLNM479 KSKNVVPVYD 489 LLLEMLNAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1M or .I1M2 or .I1M3 or :3I1M;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
3.378
LEU298
2.670
THR299
4.513
LEU301
3.872
ALA302
3.699
GLU305
2.573
MET336
3.993
LEU339
3.344
MET340
3.941
LEU343
4.006
|
|||||
| Ligand Name: (2~{S})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (S)-3-(2-chloro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile | PDB:7XWP | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | Yes | [15] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SREASMMMSL298 TKLADKELVH308 MISWAKKIPG318 FVELSLFDQV 328 RLLESSWMEV338 LMMGLMWRSI348 DHPGKLIFAP358 DLVLDRDEGK368 SVEGILEIFD 378 MLLATTSRFR388 ELKLQHKEYL398 CVKAMILLNS408 SDSSRKLAHL429 LNAVTDALVW 439 VIAKSGISSQ449 QQSMRLANLL459 MLLSHVRHAS469 NKGMEHLLNM479 KSKNVVPVYD 489 LLLEMLNAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1I or .I1I2 or .I1I3 or :3I1I;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
4.363
LEU298
3.399
THR299
4.863
LEU301
4.300
ALA302
3.907
GLU305
2.365
MET336
3.978
LEU339
3.384
MET340
3.992
LEU343
3.904
|
|||||
| Ligand Name: (2~{R})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R)-3-(2-chloro-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile | PDB:7XVZ | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [15] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SREASMMMSL298 TKLADKELVH308 MISWAKKIPG318 FVELSLFDQV 328 RLLESSWMEV338 LMMGLMWRSI348 DHPGKLIFAP358 DLVLDRDEGK368 SVEGILEIFD 378 MLLATTSRFR388 ELKLQHKEYL398 CVKAMILLNS408 SDSSRKLAHL429 LNAVTDALVW 439 VIAKSGISSQ449 QQSMRLANLL459 MLLSHVRHAS469 NKGMEHLLNM479 KSKNVVPVYD 489 LLLEMLNAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1D or .I1D2 or .I1D3 or :3I1D;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
3.178
LEU298
3.136
THR299
3.637
LEU301
3.880
ALA302
3.852
GLU305
2.388
MET336
3.926
LEU339
3.633
MET340
4.171
LEU343
4.234
|
|||||
| Ligand Name: (2~{S})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile | Ligand Info | |||||
| Structure Description | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (S)-2-(2-chloro-4-hydroxyphenyl)-3-(4-hydroxyphenyl)propanenitrile | PDB:7XWR | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | Yes | [15] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SREASMMMSL298 TKLADKELVH308 MISWAKKIPG318 FVELSLFDQV 328 RLLESSWMEV338 LMMGLMWRSI348 DHPGKLIFAP358 DLVLDRDEGK368 SVEGILEIFD 378 MLLATTSRFR388 ELKLQHKEYL398 CVKAMILLNS408 SDSSRKLAHL429 LNAVTDALVW 439 VIAKSGISSQ449 QQSMRLANLL459 MLLSHVRHAS469 NKGMEHLLNM479 KSKNVVPVYD 489 LLLEMLNAH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I2B or .I2B2 or .I2B3 or :3I2B;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479 or .A:485; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
4.871
LEU298
2.670
THR299
3.223
LEU301
2.866
ALA302
2.626
GLU305
1.997
TRP335
4.754
MET336
3.156
LEU339
2.667
MET340
2.520
LEU343
2.740
|
|||||
| Ligand Name: (9as)-4-Bromo-9a-Butyl-7-Hydroxy-1,2,9,9a-Tetrahydro-3h-Fluoren-3-One | Ligand Info | |||||
| Structure Description | Human estrogen receptor beta ligand-binding domain in complex with compound 45 | PDB:2GIU | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [16] |
| PDB Sequence |
LDALSPEQLV
269 LTLLEAEPPH279 VLISRPASMM295 MSLTKLADKE305 LVHMISWAKK315 IPGFVELSLF 325 DQVRLLESCW335 MEVLMMGLMW345 RSIDHPGKLI355 FAPDLVLDRD365 EGKCEGILEI 376 FDMLLATTSR386 FRELKLQHKE396 YLCVKAMILL406 NSSMYPLVAD421 SSRKLAHLLN 431 AVTDALVWVI441 AKSGISSQQQ451 SMRLANLLML461 LSHVRHASNK471 GMEHLLNMVV 485 PVYDLLLEML495 NAHVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FBR or .FBR2 or .FBR3 or :3FBR;style chemicals stick;color identity;select .A:294 or .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:354 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:487; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET294
4.886
MET295
3.231
LEU298
3.668
THR299
4.085
LEU301
4.183
ALA302
4.207
GLU305
2.542
MET336
3.768
LEU339
3.534
MET340
4.092
LEU343
4.773
|
|||||
| Ligand Name: (S)-2-Amino-2-methylhexanoic acid | Ligand Info | |||||
| Structure Description | Stapled peptide bound to Estrogen Receptor Beta | PDB:2YJD | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [17] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSSSR424 KLAHLLNAVT 434 DALVWVIAKS444 GISSQQQSMR454 LANLLMLLSH464 VRHASNKGME474 HLLNMKCKNV 484 VPVYDLLLEM494 LNA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MK8 or .MK82 or .MK83 or :3MK8;style chemicals stick;color identity;select .A:307 or .A:310 or .A:314 or .A:490 or .A:493; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-Propan-2-Yloxybenzimidazol-1-Yl)phenol | Ligand Info | |||||
| Structure Description | Stapled peptide bound to Estrogen Receptor Beta | PDB:2YJD | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [17] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSSSR424 KLAHLLNAVT 434 DALVWVIAKS444 GISSQQQSMR454 LANLLMLLSH464 VRHASNKGME474 HLLNMKCKNV 484 VPVYDLLLEM494 LNA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YJD or .YJD2 or .YJD3 or :3YJD;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:491; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
3.787
LEU298
3.839
THR299
3.677
LEU301
3.722
ALA302
3.596
GLU305
2.648
TRP335
4.087
MET336
3.748
LEU339
3.264
MET340
3.821
LEU343
3.892
|
|||||
| Ligand Name: 2-[(Trifluoromethyl)sulfonyl]-1,2,3,4-Tetrahydroisoquinolin-6-Ol | Ligand Info | |||||
| Structure Description | Fragment-Based Design of novel Estrogen Receptor Ligands | PDB:3OMQ | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [18] |
| PDB Sequence |
SPEQLVLTLL
273 EAEPPHVLIS283 RPSAPFTEAS293 MMMSLTKLAD303 KELVHMISWA313 KKIPGFVELS 323 LFDQVRLLES333 CWMEVLMMGL343 MWRSIDHPGK353 LIFAPDLVLD363 RDEGKCVEGI 373 LEIFDMLLAT383 TSRFRELKLQ393 HKEYLCVKAM403 ILLNSSMYPL413 VTDSSRKLAH 428 LLNAVTDALV438 WVIAKSGISS448 QQQSMRLANL458 LMLLSHVRHA468 SNKGMEHLLN 478 MKCKNVVPVY488 DLLLEMLNA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W23 or .W232 or .W233 or :3W23;style chemicals stick;color identity;select .A:295 or .A:298 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:473 or .A:475 or .A:476; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Trifluoroacetyl)-1,2,3,4-Tetrahydroisoquinolin-7-Ol | Ligand Info | |||||
| Structure Description | Fragment-Based Design of novel Estrogen Receptor Ligands | PDB:3OMP | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [18] |
| PDB Sequence |
SPEQLVLTLL
273 EAEPPHVLIS283 RPSAPFTEAS293 MMMSLTKLAD303 KELVHMISWA313 KKIPGFVELS 323 LFDQVRLLES333 CWMEVLMMGL343 MWRSIDHPGK353 LIFAPDLVLD363 RDEGKCVEGI 373 LEIFDMLLAT383 TSRFRELKLQ393 HKEYLCVKAM403 ILLNSSMYPL413 VTDSSRKLAH 428 LLNAVTDALV438 WVIAKSGISS448 QQQSMRLANL458 LMLLSHVRHA468 SNKGMEHLLN 478 MKCKNVVPVY488 DLLLEMLNA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W14 or .W142 or .W143 or :3W14;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:380 or .A:472 or .A:475 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-697 | PDB:1X76 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMDS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .697 or .6972 or .6973 or :3697;style chemicals stick;color identity;select .A:295 or .A:298 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Trifluoroacetyl)-1,2,3,4-Tetrahydroisoquinolin-6-Ol | Ligand Info | |||||
| Structure Description | Fragment-Based Design of novel Estrogen Receptor Ligands | PDB:3OMO | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [18] |
| PDB Sequence |
SPEQLVLTLL
273 EAEPPHVLIS283 RPSAPFTEAS293 MMMSLTKLAD303 KELVHMISWA313 KKIPGFVELS 323 LFDQVRLLES333 CWMEVLMMGL343 MWRSIDHPGK353 LIFAPDLVLD363 RDEGKCVEGI 373 LEIFDMLLAT383 TSRFRELKLQ393 HKEYLCVKAM403 ILLNSSMYPL413 VTDSSRKLAH 428 LLNAVTDALV438 WVIAKSGISS448 QQQSMRLANL458 LMLLSHVRHA468 SNKGMEHLLN 478 MKCKNVVPVY488 DLLLEMLNA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WV7 or .WV72 or .WV73 or :3WV7;style chemicals stick;color identity;select .A:295 or .A:298 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [5-Hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-YL]acetonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH WAY-244 | PDB:1X78 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [5] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMDS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNAHVL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .244 or .2442 or .2443 or :3244;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET295
2.965
LEU298
3.629
THR299
4.703
LEU301
3.792
ALA302
3.750
GLU305
2.483
MET336
4.383
LEU339
3.501
MET340
4.152
LEU343
4.283
|
|||||
| Ligand Name: 4-(6-Hydroxy-benzo[D]isoxazol-3-YL)benzene-1,3-diol | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Receptor beta complexed with CL-272 | PDB:1U3Q | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [8] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMYD421 SSRKLAHLLN 431 AVTDALVWVI441 AKSGISSQQQ451 SMRLANLLML461 LSHVRHASNK471 GMEHLLNMKC 481 KNVVPVYDLL491 LEMLNA
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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 .272 or .2722 or .2723 or :3272;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; 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-(6-Hydroxy-naphthalen-2-YL)-benzo[D]isooxazol-6-OL | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Receptor beta complexed with WAY-797 | PDB:1U3S | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMYA420 DSSRKLAHLL 430 NAVTDALVWV440 IAKSGISSQQ450 QSMRLANLLM460 LLSHVRHASN470 KGMEHLLNMK 480 CKNVVPVYDL490 LLEMLNA
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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 .797 or .7972 or .7973 or :3797;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; 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-Cyclopropyl-4-Oxidanyl-N-[(2r)-2-Oxidanyl-2-Phenyl-Propyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Sulfonamides as selective Estrogen Receptor beta Agonists. | PDB:2YLY | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [19] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LIFTEASMMM296 SLTKLADKEL306 VHMISWAKKI316 PGFVELSLFD 326 QVRLLESCWM336 EVLMMGLMWR346 SIDHPGKLIF356 APDLVLDRDE366 GKCVEGILEI 376 FDMLLATTSR386 FRELKLQHKE396 YLCVKAMILL406 NSSSSRKLAH428 LLNAVTDALV 438 WVIAKSGISS448 QQQSMRLANL458 LMLLSHVRHA468 SNKGMEHLLN478 MKCKNVVPVY 488 DLLLEMLNA
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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 .SU4 or .SU42 or .SU43 or :3SU4;style chemicals stick;color identity;select .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476; 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-Bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of estrogen receptor beta complexed with 3-Bromo-6-hydroxy-2-(4-hydroxy-phenyl)-inden-1-one | PDB:1ZAF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [20] |
| PDB Sequence |
LSPEQLVLTL
272 LEAEPPHVLI282 SRPSAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSAMDS422 SRKLAHLLNA 432 VTDALVWVIA442 KSGISSQQQS452 MRLANLLMLL462 SHVRHASNKG472 MEHLLNMKCK 482 NVVPVYDLLL492 EMLNAHVL
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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 .789 or .7892 or .7893 or :3789;style chemicals stick;color identity;select .A:295 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:336 or .A:339 or .A:340 or .A:343 or .A:346 or .A:356 or .A:373 or .A:376 or .A:377 or .A:380 or .A:472 or .A:475 or .A:476 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET295
3.325
LEU298
3.617
THR299
4.308
LEU301
3.787
ALA302
3.573
GLU305
2.540
MET336
4.136
LEU339
3.356
MET340
4.048
LEU343
4.195
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Synthesis and crystal structure of a phosphorylated estrogen receptor ligand binding domain. Chembiochem. 2010 Nov 2;11(16):2251-4. | ||||
| REF 2 | Structure of the ligand-binding domain of oestrogen receptor beta in the presence of a partial agonist and a full antagonist. EMBO J. 1999 Sep 1;18(17):4608-18. | ||||
| REF 3 | Benzopyrans are selective estrogen receptor beta agonists with novel activity in models of benign prostatic hyperplasia. J Med Chem. 2006 Oct 19;49(21):6155-7. | ||||
| REF 4 | A second binding site for hydroxytamoxifen within the coactivator-binding groove of estrogen receptor beta. Proc Natl Acad Sci U S A. 2006 Jun 27;103(26):9908-11. | ||||
| REF 5 | Structure-based design of estrogen receptor-beta selective ligands. J Am Chem Soc. 2004 Nov 24;126(46):15106-19. | ||||
| REF 6 | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism. Nat Struct Biol. 2002 May;9(5):359-64. | ||||
| REF 7 | ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity. J Med Chem. 2005 Jun 16;48(12):3953-79. | ||||
| REF 8 | Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands. J Med Chem. 2004 Oct 7;47(21):5021-40. | ||||
| REF 9 | ERbeta ligands. Part 5: synthesis and structure-activity relationships of a series of 4'-hydroxyphenyl-aryl-carbaldehyde oxime derivatives. Bioorg Med Chem Lett. 2007 Feb 15;17(4):902-6. | ||||
| REF 10 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 4: functionalization of the benzopyran A-ring. Bioorg Med Chem Lett. 2007 Sep 15;17(18):5082-5. | ||||
| REF 11 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification. Bioorg Med Chem Lett. 2007 Sep 1;17(17):4824-8. | ||||
| REF 12 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 5: Combined A- and C-ring structure-activity relationship studies. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5563-6. | ||||
| REF 13 | A new series of estrogen receptor modulators that display selectivity for estrogen receptor beta. J Med Chem. 2002 Dec 5;45(25):5492-505. | ||||
| REF 14 | TO BE PUBLISHED | ||||
| REF 15 | Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives. J Steroid Biochem Mol Biol. 2022 Sep;222:106152. | ||||
| REF 16 | The discovery of tetrahydrofluorenones as a new class of estrogen receptor beta-subtype selective ligands. Bioorg Med Chem Lett. 2006 Jul 1;16(13):3489-94. | ||||
| REF 17 | Design and structure of stapled peptides binding to estrogen receptors. J Am Chem Soc. 2011 Jun 29;133(25):9696-9. | ||||
| REF 18 | Design and evaluation of fragment-like estrogen receptor tetrahydroisoquinoline ligands from a scaffold-detection approach. J Med Chem. 2011 Apr 14;54(7):2005-11. | ||||
| REF 19 | Sulfonamides as selective oestrogen receptor beta agonists. Bioorg Med Chem Lett. 2011 Oct 1;21(19):5680-3. | ||||
| REF 20 | Estrogen receptor ligands: design and synthesis of new 2-arylindene-1-ones. Bioorg Med Chem Lett. 2005 Jun 15;15(12):3137-42. | ||||
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