Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02506 | Target Info | |||
| Target Name | HUMAN estrogen receptor (ESR1) | ||||
| Synonyms | Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER | ||||
| Gene Name | ESR1 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | WAY-169916 | Ligand Info | |||
| Canonical SMILES | C=CCN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=C(C=C(C=C3)O)O | ||||
| InChI | 1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2 | ||||
| InChIKey | ZDUDMCQPFKPISO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135461982 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2QZO Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Complexed with WAY-169916 | ||||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVLEEK472 DHIHRVLDKI 482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM522 EHLYSMKCKN 532 VVPLSDLLLE542 MLDAHRL> Chain B LALSLTADQM 315 VSALLDAEPP325 ILYSEYDPTR335 PFSEASMMGL345 LTNLADRELV355 HMINWAKRVP 365 GFVDLTLHDQ375 VHLLEAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFLEEKD 473 HIHRVLDKIT483 DTLIHLMAKA493 GLTLQQQHQR503 LAQLLLILSH513 IRHMSNKGME 523 HLYSMKKNVV534 PLSDLLLEML544 DAHRL
|
|||||
|
|
MET343[A]
3.140
LEU346[A]
3.844
THR347[A]
3.902
LEU349[A]
3.904
ALA350[A]
4.118
GLU353[A]
2.355
LEU384[A]
4.101
LEU387[A]
3.503
MET388[A]
3.498
LEU391[A]
3.621
ARG394[A]
2.998
PHE404[A]
3.997
MET421[A]
3.094
ILE424[A]
3.741
PHE425[A]
3.242
LEU428[A]
3.429
GLY521[A]
2.989
MET522[A]
4.474
HIS524[A]
3.151
LEU525[A]
4.139
MET528[A]
4.454
MET343[B]
4.009
LEU346[B]
3.638
THR347[B]
4.228
LEU349[B]
3.949
ALA350[B]
4.080
GLU353[B]
2.491
TRP383[B]
4.993
LEU384[B]
4.044
LEU387[B]
3.432
MET388[B]
3.567
LEU391[B]
3.549
ARG394[B]
2.926
PHE404[B]
3.833
MET421[B]
3.699
ILE424[B]
3.920
PHE425[B]
4.679
LEU428[B]
3.873
GLY521[B]
3.110
MET522[B]
4.592
HIS524[B]
3.337
LEU525[B]
3.576
|
|||||
| PDB ID: 3OS9 Estrogen Receptor | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
ALSLTADQMV
316 SALLDAEPPI326 LYSEYDPTRP336 FSEASMMGLL346 TNLADRELVH356 MINWAKRVPG 366 FVDLTRHDQV376 HLLECAWLEI386 LMIGLVWRSM396 EHPGKLLFAP406 NLLLDRNQGK 416 CVEGMVEIFD426 MLLATSSRFR436 MMNLQGEEFV446 CLKSIILLNS456 GVYTFSTLKS 468 LEEKHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMV533 VPSYDLLLEM543 LDA
|
|||||
|
|
MET342
4.791
MET343
3.986
LEU346
3.261
THR347
3.251
LEU349
4.473
ALA350
3.535
ASP351
2.463
GLU353
2.801
TRP383
3.862
LEU384
3.399
LEU387
3.797
MET388
3.124
LEU391
3.701
ARG394
3.735
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Coupling of receptor conformation and ligand orientation determine graded activity. Nat Chem Biol. 2010 Nov;6(11):837-43. | ||||
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