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 T89534 Target Info
Target Name Estrogen receptor (ESR)
Synonyms Nuclear receptor subfamily 3 group A member 1; NR3A1; Estradiol receptor; ESR; ER-alpha; ER
Target Type Successful Target
Gene Name ESR1
Biochemical Class Nuclear hormone receptor
UniProt ID
ESR1_HUMAN
Ligand General Information  Top
Ligand Name 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide Ligand Info
Canonical SMILES CCC(=C(C1=CC=C(C=C1)OCCNCCCC(=O)N(C)C)C2=CC3=C(C=C2)NN=C3)C4=CC=CC=C4
InChI 1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+
InChIKey MWRRXSSGLMVYRJ-CCFHIKDMSA-N
PubChem Compound ID 134519316
Drug Binding Sites of Target  Top
PDB ID: 6CHZ      Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224.
Method X-ray diffraction Resolution 1.68 Å Mutation Yes [1]
PDB Sequence
LALSLTADQM
315
VSALLDAEPP
325
ILYSEYDPTR
335
PFSEASMMGL
345
LTNLADRELV
355

HMINWAKRVP
365
GFVDLTLHDQ
375
VHLLESAWLE
385
ILMIGLVWRS
395
MEHPGKLLFA
405

PNLLLDRNQG
415
KSVEGMVEIF
425
DMLLATSSRF
435
RMMNLQGEEF
445
VCLKSIILLN
455

SGVYTFLSST
465
LKSLEEKDHI
475
HRVLDKITDT
485
LIHLMAKAGL
495
TLQQQHQRLA
505

QLLLILSHIR
515
HMSNKGMEHL
525
YSMKCKNVVP
535
LSDLLLEMLD
545
AHRLHA
Residue
Distance (Å)
MET343
3.779
LEU346
3.356
THR347
3.580
LEU349
3.999
ALA350
3.357
ASP351
3.686
GLU353
2.633
TRP383
3.792
LEU384
4.074
LEU387
3.501
MET388
4.172
LEU391
3.862
Residue
Distance (Å)
ARG394
3.316
PHE404
3.812
MET421
3.754
ILE424
4.213
LEU428
3.690
GLY521
3.556
MET522
4.979
HIS524
3.899
LEU525
3.709
VAL533
4.519
LEU539
3.846
PDB ID: 6CHW      Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942.
Method X-ray diffraction Resolution 1.89 Å Mutation Yes [1]
PDB Sequence
LALSLTADQM
315
VSALLDAEPP
325
ILYSEYDPTR
335
PFSEASMMGL
345
LTNLADRELV
355

HMINWAKRVP
365
GFVDLTLHDQ
375
VHLLESAWLE
385
ILMIGLVWRS
395
MEHPGKLLFA
405

PNLLLDRNQG
415
KSVEGMVEIF
425
DMLLATSSRF
435
RMMNLQGEEF
445
VCLKSIILLN
455

SGVYTFLSST
465
LKSLEEKDHI
475
HRVLDKITDT
485
LIHLMAKAGL
495
TLQQQHQRLA
505

QLLLILSHIR
515
HMSNKGMEHL
525
YSMKCKNVVP
535
LSDLLLEMLD
545
AHRLHA
Residue
Distance (Å)
MET343
3.734
LEU346
3.307
THR347
3.492
LEU349
3.997
ALA350
3.415
ASP351
4.600
GLU353
2.735
TRP383
3.773
LEU384
4.143
LEU387
3.373
MET388
4.102
LEU391
3.835
ARG394
3.150
Residue
Distance (Å)
PHE404
3.743
MET421
3.802
ILE424
4.094
PHE425
4.487
LEU428
3.912
GLY521
3.562
MET522
4.913
HIS524
3.821
LEU525
2.838
MET528
3.178
LYS529
3.105
CYS530
1.623
References  Top
REF 1 Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ERAlpha(WT) and ERAlpha(MUT) Breast Cancer. Cancer Discov. 2018 Sep;8(9):1176-1193.

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