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 | Genistein | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O | ||||
| InChI | 1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H | ||||
| InChIKey | TZBJGXHYKVUXJN-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5280961 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2QA8 Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain Mutant 537S Complexed with Genistein | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
> Chain A
SLALSLTADQ 314 MVSALLDAEP324 PILYSEFSEA340 SMMGLLTNLA350 DRELVHMINW360 AKRVPGFVDL 370 TLHDQVHLLE380 CAWLEILMIG390 LVWRSMEHPG400 KLLFAPNLLL410 DRNQGKCVEG 420 MVEIFDMLLA430 TSSRFRMMNL440 QGEEFVCLKS450 IILLNSGVYT460 FEEKDHIHRV 478 LDKITDTLIH488 LMAKAGLTLQ498 QQHQRLAQLL508 LILSHIRHMS518 NKGMEHLYSM 528 KKNVVPLSDL539 LLEMLDAHR> Chain B SLALSLTADQ 314 MVSALLDAEP324 PILYSEYDPT334 RPFSEASMMG344 LLTNLADREL354 VHMINWAKRV 364 PGFVDLTLHD374 QVHLLEAWLE385 ILMIGLVWRS395 MEHPGKLLFA405 PNLLLDRNQG 415 KCVEGMVEIF425 DMLLATSSRF435 RMMNLQGEEF445 VCLKSIILLN455 SGVYEEKDHI 475 HRVLDKITDT485 LIHLMAKAGL495 TLQQQHQRLA505 QLLLILSHIR515 HMSNKGMEHL 525 YSMKCKNVVP535 LSDLLLEMLD545 AHRL
|
|||||
|
|
MET343[A]
3.145
LEU346[A]
3.518
THR347[A]
4.288
LEU349[A]
4.141
ALA350[A]
3.843
GLU353[A]
2.658
LEU384[A]
4.356
LEU387[A]
3.557
MET388[A]
3.882
LEU391[A]
4.094
ARG394[A]
2.957
PHE404[A]
3.953
MET421[A]
3.654
ILE424[A]
3.596
LEU428[A]
4.561
GLY521[A]
3.812
HIS524[A]
2.655
LEU525[A]
3.016
MET528[A]
4.230
MET343[B]
3.708
LEU346[B]
3.590
THR347[B]
4.075
LEU349[B]
4.171
ALA350[B]
3.831
GLU353[B]
2.905
LEU384[B]
4.097
LEU387[B]
3.629
MET388[B]
4.052
LEU391[B]
3.837
ARG394[B]
2.838
PHE404[B]
3.964
MET421[B]
3.891
ILE424[B]
3.608
LEU428[B]
4.731
GLY521[B]
4.026
HIS524[B]
2.677
LEU525[B]
3.099
MET528[B]
3.944
|
|||||
| PDB ID: 7NFB ER-PRS*(+) (Y537S) in complex with genistein and SRC-2 coactivator peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | Yes | [2] |
| PDB Sequence |
LALSLTADQI
315 ISALLEAEPP325 ILYSEYDPSR335 PFSEAYMMGL345 LTNLADRELV355 HMINWAKKVP 365 GFVDLSLHDQ375 VHLLESAWLE385 ILMIGLVWRS395 MDHPGKLLFA405 PDLLLDREQG 415 KSVEGMVEIF425 DMLLATSERF435 REMKLQREEF445 VCLKAIILLN455 SGVYTFSTLK 467 SLENKEKIHR477 MLDKITDALI487 WYMAKSGLSL497 QQQHQRLAQL507 LLILSHIRHM 517 SNKGMEHLYS527 MKSKNVVPLS537 DLLLEMLDAH547 R
|
|||||
|
|
MET343
2.026
LEU346
2.640
THR347
3.026
LEU349
2.574
ALA350
2.454
GLU353
2.068
TRP383
4.845
LEU384
3.458
LEU387
2.502
MET388
2.964
LEU391
2.655
|
|||||
| PDB ID: 1X7R CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA COMPLEXED WITH GENISTEIN | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
LALSLTADQM
315 VSALLDAEPP325 ILYSESEASM342 MGLLTNLADR352 ELVHMINWAK362 RVPGFVDLTL 372 HDQVHLLECA382 WLEILMIGLV392 WRSMEHPVKL402 LFAPNLLLDR412 NQGKCVEGMV 422 EIFDMLLATS432 SRFRMMNLQG442 EEFVCLKSII452 LLNSGVYTFL462 SSTLKSLEEK 472 DHIHRVLDKI482 TDTLIHLMAK492 AGLTLQQQHQ502 RLAQLLLILS512 HIRHMSNKGM 522 EHLYSMKCKN532 VVPLYDLLLE542 MLDAH
|
|||||
|
|
MET343
3.251
LEU346
3.617
THR347
4.280
LEU349
3.970
ALA350
3.960
GLU353
2.571
LEU384
4.712
LEU387
3.513
MET388
4.146
LEU391
4.083
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses. Nat Chem Biol. 2008 Apr;4(4):241-7. | ||||
| REF 2 | A PROSS-designed extensively mutated estrogen receptor Alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure. Sci Rep. 2021 May 18;11(1):10509. | ||||
| REF 3 | Understanding the selectivity of genistein for human estrogen receptor-beta using X-ray crystallography and computational methods. Structure. 2004 Dec;12(12):2197-207. | ||||
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