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 | (2E)-3-{4-[(1E)-1,2-Diphenylbut-1-enyl]phenyl}acrylic acid | Ligand Info | |||
| Canonical SMILES | CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)C=CC(=O)O)C3=CC=CC=C3 | ||||
| InChI | 1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23- | ||||
| InChIKey | HJQQVNIORAQATK-DDJBQNAASA-N | ||||
| PubChem Compound ID | 5288494 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1R5K Human Estrogen Receptor alpha Ligand-Binding Domain In Complex With GW5638 | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSEYDFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ECAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKCVE 419 GMVEIFDMLL429 ATSSRFRMMN439 LQGEEFVCLK449 SIILLNSGVY459 TFLSSTLKSL 469 EEKDHIHRVL479 DKITDTLIHL489 MAKAGLTLQQ499 QHQRLAQLLL509 ILSHIRHMSN 519 KGMEHLYSMK529 CKNVVPLYDL539 LLEMLD
|
|||||
|
|
MET343
3.816
LEU346
3.737
THR347
3.094
LEU349
4.632
ALA350
3.266
ASP351
2.924
GLU353
4.229
TRP383
3.986
LEU384
3.951
LEU387
4.209
MET388
4.480
LEU391
4.074
|
|||||
| PDB ID: 5AAV Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [2] |
| PDB Sequence |
> Chain A
GSHMALSLTA 312 DQMVSALLDA322 EPPILYSEYD332 PTRPFSEASM342 MGLLTNLADR352 ELVHMINWAK 362 RVPGFVDLTL372 HDQVHLLESA382 WLEILMIGLV392 WRSMEHPGKL402 LFAPNLLLDR 412 NQGMVEIFDM427 LLATSSRFRM437 MNLQGEEFVC447 LKSIILLNSG457 VYTFEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMVVPSYDL539 LLEMLDAHRL549 HA> Chain B LALSLTADQM 315 VSALLDAEPP325 ILYSERPFSE339 ASMMGLLTNL349 ADRELVHMIN359 WAKRVPGFVD 369 LTLHDQVHLL379 ESAWLEILMI389 GLVWRSMEHP399 GKLLFAPNLL409 LDRNQGKSMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGKDHIH476 RVLDKITDTL 486 IHLMAKAGLT496 LQQQHQRLAQ506 LLLILSHIRH516 MSNKGMEHLY526 YDLLLEMLD |
|||||
|
|
MET343[A]
4.044
LEU346[A]
3.456
THR347[A]
3.593
LEU349[A]
3.896
ALA350[A]
3.451
ASP351[A]
3.929
GLU353[A]
3.386
TRP383[A]
3.734
LEU384[A]
3.836
LEU387[A]
3.873
MET388[A]
3.926
LEU391[A]
3.893
ARG394[A]
4.341
PHE404[A]
3.766
MET421[A]
3.704
ILE424[A]
3.941
LEU428[A]
3.625
GLY521[A]
3.560
HIS524[A]
4.047
LEU525[A]
3.774
MET528[A]
4.782
VAL533[A]
3.702
VAL534[A]
3.938
PRO535[A]
3.404
MET343[B]
3.667
LEU346[B]
3.312
THR347[B]
3.487
LEU349[B]
3.873
ALA350[B]
3.562
ASP351[B]
4.635
GLU353[B]
3.327
TRP383[B]
3.890
LEU384[B]
3.972
LEU387[B]
3.839
MET388[B]
3.925
LEU391[B]
4.506
ARG394[B]
4.515
PHE404[B]
3.730
MET421[B]
3.887
ILE424[B]
4.044
LEU428[B]
3.557
GLY521[B]
3.690
HIS524[B]
4.345
LEU525[B]
3.748
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for an unexpected mode of SERM-mediated ER antagonism. Mol Cell. 2005 May 13;18(4):413-24. | ||||
| REF 2 | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic Acid (AZD9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist. J Med Chem. 2015 Oct 22;58(20):8128-40. | ||||
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