Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
ESR1_HUMAN
Ligand General Information  Top
Ligand Name 1,3-Benzenediol, 4-[1-(3-Methyl-2-buten-1-yl)-7-(trifluoroMethyl)-1H-indazol-3-yl]- Ligand Info
Canonical SMILES CC(=CCN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=C(C=C(C=C3)O)O)C
InChI 1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3
InChIKey DFKXJYQQWHKKOK-UHFFFAOYSA-N
PubChem Compound ID 135566533
Drug Binding Sites of Target  Top
PDB ID: 3OSA      Estrogen Receptor
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [1]
PDB Sequence
LALSLTADQM
315
VSALLDAEPP
325
ILYSEYDPTR
335
PFSEASMMGL
345
LTNLADRELV
355

HMINWAKRVP
365
GFVDLTRHDQ
375
VHLLECAWLE
385
ILMIGLVWRS
395
MEHPGKLLFA
405

PNLLLDRNQG
415
KVEGMVEIFD
426
MLLATSSRFR
436
MMNLQGEEFV
446
CLKSIILLNS
456

GVYTFLSSTL
466
KSLEEKDHIH
476
RVLDKITDTL
486
IHLMAKAGLT
496
LQQQHQRLAQ
506

LLLILSHIRH
516
MSNKGMEHLY
526
SMKCNVVPSY
537
DLLLEMLDA
Residue
Distance (Å)
MET342
4.108
MET343
3.886
LEU346
3.985
THR347
4.596
LEU349
4.272
ALA350
4.207
GLU353
2.820
LEU384
4.180
LEU387
3.674
MET388
3.572
LEU391
3.471
Residue
Distance (Å)
ARG394
2.894
PHE404
4.054
MET421
3.409
ILE424
3.459
PHE425
3.920
LEU428
4.353
GLY521
3.332
MET522
4.808
HIS524
3.616
LEU525
3.662
PDB ID: 4IW8      Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Dynamic WAY-derivative, 9a
Method X-ray diffraction Resolution 2.04 Å Mutation Yes [2]
PDB Sequence
SLALSLTADQ
314
MVSALLDAEP
324
PILYSEYDPT
334
RPFSEASMMG
344
LLTNLADREL
354

VHMINWAKRV
364
PGFVDLTLHD
374
QVHLLECAWL
384
EILMIGLVWR
394
SMEHPGKLLF
404

APNLLLDRNQ
414
GKCVMVEIFD
426
MLLATSSRFR
436
MMNLQGEEFV
446
CLKSIILLNS
456

GVYTFTLKSL
469
EEKDHIHRVL
479
DKITDTLIHL
489
MAKAGLTLQQ
499
QHQRLAQLLL
509

ILSHIRHMSN
519
KGMEHLYSMK
529
CKNVVPLSDL
539
LLEMLDAHR
Residue
Distance (Å)
MET342
4.325
MET343
3.154
LEU346
2.804
THR347
3.811
LEU349
3.129
ALA350
2.820
GLU353
2.327
TRP383
4.080
LEU384
4.057
LEU387
2.426
MET388
3.471
GLY390
4.744
LEU391
2.691
ARG394
2.296
Residue
Distance (Å)
LEU402
3.874
PHE404
3.490
LYS416
3.324
MET421
2.977
ILE424
3.146
PHE425
2.999
LEU428
2.824
GLY521
3.263
MET522
4.924
HIS524
4.002
LEU525
3.232
MET528
4.182
LEU540
4.336
References  Top
REF 1 Coupling of receptor conformation and ligand orientation determine graded activity. Nat Chem Biol. 2010 Nov;6(11):837-43.
REF 2 Ligand-binding dynamics rewire cellular signaling via estrogen receptor-Alpha. Nat Chem Biol. 2013 May;9(5):326-32.

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