Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Estradiol | Ligand Info | |||
| Canonical SMILES | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O | ||||
| InChI | 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | ||||
| InChIKey | VOXZDWNPVJITMN-ZBRFXRBCSA-N | ||||
| PubChem Compound ID | 5757 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5TOA Crystal Structure of ER beta bound to Estradiol | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
ALSPEQLVLT
271 LLEAEPPHVL281 ISRPAPFTEA292 SMMMSLTKLA302 DKELVHMISW312 AKKIPGFVEL 322 SLFDQVRLLE332 SCWMEVLMMG342 LMWRSIDHPG352 KLIFAPDLVL362 DRDEGKCVEG 372 ILEIFDMLLA382 TTSRFRELKL392 QHKEYLCVKA402 MILLNSSMYD421 SSRKLAHLLN 431 AVTDALVWVI441 AKSGISSQQQ451 SMRLANLLML461 LSHVRHASNK471 GMEHLLNMKC 481 KNVVPVYDLL491 LEMLNAHVLR501
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| PDB ID: 3OLL Crystal structure of phosphorylated estrogen receptor beta ligand binding domain | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [2] |
| 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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| PDB ID: 4J24 Estrogen Receptor in complex with proline-flanked LXXLL peptides | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
ALSPEQLVLT
271 LLEAEPPHVL281 ISRPSAPFTE291 ASMMMSLTKL301 ADKELVHMIS311 WAKKIPGFVE 321 LSLFDQVRLL331 ESCWMEVLMM341 GLMWRSIDHP351 GKLIFAPDLV361 LDRDEGKCVE 371 GILEIFDMLL381 ATTSRFRELK391 LQHKEYLCVK401 AMILLNSSSS423 RKLAHLLNAV 433 TDALVWVIAK443 SGISSQQQSM453 RLANLLMLLS463 HVRHASNKGM473 EHLLNMKCKN 483 VVPVYDLLLE493 MLNAH
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| PDB ID: 3OLS Crystal structure of estrogen receptor beta ligand binding domain | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| 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
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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 .EST or .EST2 or .EST3 or :3EST;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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4J26 Estrogen Receptor in complex with proline-flanked LXXLL peptides | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
DALSPEQLVL
270 TLLEAEPPHV280 LISRPSAPFT290 EASMMMSLTK300 LADKELVHMI310 SWAKKIPGFV 320 ELSLFDQVRL330 LESCWMEVLM340 MGLMWRSIDH350 PGKLIFAPDL360 VLDRDEGKCV 370 EGILEIFDML380 LATTSRFREL390 KLQHKEYLCV400 KAMILLNSSA420 DSSRKLAHLL 430 NAVTDALVWV440 IAKSGISSQQ450 QSMRLANLLM460 LLSHVRHASN470 KGMEHLLNMK 480 CKNVVPVYDL490 LLEMLNAH
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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 .EST or .EST2 or .EST3 or :3EST;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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | An alternative conformation of ERbeta bound to estradiol reveals H12 in a stable antagonist position. Sci Rep. 2017 Jun 14;7(1):3509. | ||||
| REF 2 | Synthesis and crystal structure of a phosphorylated estrogen receptor ligand binding domain. Chembiochem. 2010 Nov 2;11(16):2251-4. | ||||
| REF 3 | Proline primed helix length as a modulator of the nuclear receptor-coactivator interaction. J Am Chem Soc. 2013 Mar 20;135(11):4364-71. | ||||
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