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 T80896 Target Info
Target Name Estrogen receptor beta (ESR2)
Synonyms Oestrogen receptor beta; Nuclear receptor subfamily 3 group A member 2; NR3A2; Erbeta; ESTRB; ER-beta; Beta-1
Target Type Successful Target
Gene Name ESR2
Biochemical Class Nuclear hormone receptor
UniProt ID
ESR2_HUMAN
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: 1QKM      HUMAN OESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH PARTIAL AGONIST GENISTEIN
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
LDALSPEQLV
269
LTLLEAEPPH
279
VLISRPASMM
295
MSLTKLADKE
305
LVHMISWAKK
315

IPGFVELSLF
325
DQVRLLESCW
335
MEVLMMGLMW
345
RSIDHPGKLI
355
FAPDLVLDRD
365

EGKCVEGILE
375
IFDMLLATTS
385
RFRELKLQHK
395
EYLCVKAMIL
405
LNSSMYPLVA
420

DSSRKLAHLL
430
NAVTDALVWV
440
IAKSGISSQQ
450
QSMRLANLLM
460
LLSHVRHASN
470

KGMEHLLNMK
480
CKNVVPVYDL
490
LLEMLNAHVL
500
Residue
Distance (Å)
MET295
3.301
LEU298
3.614
THR299
4.023
LEU301
3.802
ALA302
4.037
GLU305
2.603
MET336
4.014
LEU339
3.543
MET340
3.725
LEU343
4.336
Residue
Distance (Å)
ARG346
3.023
PHE356
3.876
ILE373
3.808
ILE376
3.453
LEU380
4.708
GLY472
3.851
HIS475
2.718
LEU476
3.080
MET479
4.044
PDB ID: 1X7J      CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR BETA COMPLEXED WITH GENISTEIN
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
LSPEQLVLTL
272
LEAEPPHVLI
282
SRPSAPFTEA
292
SMMMSLTKLA
302
DKELVHMISW
312

AKKIPGFVEL
322
SLFDQVRLLE
332
SCWMEVLMMG
342
LMWRSIDHPG
352
KLIFAPDLVL
362

DRDEGKCVEG
372
ILEIFDMLLA
382
TTSRFRELKL
392
QHKEYLCVKA
402
MILLNSSMDS
422

SRKLAHLLNA
432
VTDALVWVIA
442
KSGISSQQQS
452
MRLANLLMLL
462
SHVRHASNKG
472

MEHLLNMKCK
482
NVVPVYDLLL
492
EMLNA
Residue
Distance (Å)
MET295
3.031
LEU298
3.416
THR299
4.306
LEU301
3.608
ALA302
3.942
GLU305
2.752
MET336
4.302
LEU339
3.278
MET340
4.004
LEU343
4.164
Residue
Distance (Å)
ARG346
2.995
PHE356
3.780
ILE373
3.321
ILE376
3.558
PHE377
4.770
LEU380
4.643
GLY472
3.856
HIS475
2.772
LEU476
3.453
MET479
3.869
References  Top
REF 1 Structure of the ligand-binding domain of oestrogen receptor beta in the presence of a partial agonist and a full antagonist. EMBO J. 1999 Sep 1;18(17):4608-18.
REF 2 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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