Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T59875 Target Info
Target Name Estrogen-related receptor-gamma (ESRRG)
Synonyms Nuclear receptor subfamily 3 group B member 3; NR3B3; KIAA0832; Estrogen-related receptor gamma; Estrogen receptor-related protein 3; ERRG2; ERR3; ERR gamma-2
Target Type Literature-reported Target
Gene Name ESRRG
Biochemical Class Nuclear hormone receptor
UniProt ID
ERR3_HUMAN
Ligand General Information  Top
Ligand Name Bisphenol A Ligand Info
Canonical SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChI 1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N
PubChem Compound ID 6623
Drug Binding Sites of Target  Top
PDB ID: 2P7G      X-ray Structure of Estrogen Related Receptor g in complex with Bisphenol A.
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
NKIVSHLLVA
244
EPEKIYAMPD
254
PTVPDSDIKA
264
LTTLCDLADR
274
ELVVIIGWAK
284

HIPGFSTLSL
294
ADQMSLLQSA
304
WMEILILGVV
314
YRSLSFEDEL
324
VYADDYIMDE
334

DQSKLAGLLD
344
LNNAILQLVK
354
KYKSMKLEKE
364
EFVTLKAIAL
374
ANSDSMHIED
384

VEAVQKLQDV
394
LHEALQDYEA
404
GQHMEDPRRA
414
GKMLMTLPLL
424
RQTSTKAVQH
434

FYNIKLEGKV
444
PMHKLFLEML
454
EA
Residue
Distance (Å)
LEU268
3.572
CYS269
4.308
LEU271
3.917
ALA272
3.668
GLU275
2.566
TRP305
4.832
MET306
3.411
LEU309
3.315
ILE310
4.259
VAL313
4.318
Residue
Distance (Å)
ARG316
2.893
TYR326
3.016
LEU342
3.957
LEU345
3.265
ASN346
2.783
ILE349
3.595
ALA431
4.007
PHE435
3.365
PHE450
4.334
PDB ID: 2E2R      Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with bisphenol A
Method X-ray diffraction Resolution 1.60 Å Mutation No [2]
PDB Sequence
KPYNKIVSHL
241
LVAEPEKIYA
251
MPDPTVPDSD
261
IKALTTLCDL
271
ADRELVVIIG
281

WAKHIPGFST
291
LSLADQMSLL
301
QSAWMEILIL
311
GVVYRSLSFE
321
DELVYADDYI
331

MDEDQSKLAG
341
LLDLNNAILQ
351
LVKKYKSMKL
361
EKEEFVTLKA
371
IALANSDSMH
381

IEDVEAVQKL
391
QDVLHEALQD
401
YEAGQHMEDP
411
RRAGKMLMTL
421
PLLRQTSTKA
431

VQHFYNIKLE
441
GKVPMHKLFL
451
EMLEAKVC
Residue
Distance (Å)
LEU268
3.566
CYS269
4.415
LEU271
4.043
ALA272
3.682
GLU275
2.553
TRP305
4.793
MET306
3.588
LEU309
3.546
ILE310
4.386
VAL313
4.135
Residue
Distance (Å)
ARG316
2.980
TYR326
3.065
LEU342
3.979
LEU345
3.409
ASN346
2.770
ILE349
3.590
ALA431
3.988
PHE435
3.636
PHE450
4.358
PDB ID: 6I63      Crystal structure of human ERRg LBD in complex with bisphenol-A
Method X-ray diffraction Resolution 2.23 Å Mutation No [3]
PDB Sequence
YNKIVSHLLV
243
AEPEKIYAMP
253
DPTVPDSDIK
263
ALTTLCDLAD
273
RELVVIIGWA
283

KHIPGFSTLS
293
LADQMSLLQS
303
AWMEILILGV
313
VYRSLSFEDE
323
LVYADDYIMD
333

EDQSKLAGLL
343
DLNNAILQLV
353
KKYKSMKLEK
363
EEFVTLKAIA
373
LANSDSMHIE
383

DVEAVQKLQD
393
VLHEALQDYE
403
AGQHMEDPRR
413
AGKMLMTLPL
423
LRQTSTKAVQ
433

HFYNIKLEGK
443
VPMHKLFLEM
453
LEAKV
Residue
Distance (Å)
LEU268
3.644
CYS269
4.420
LEU271
4.069
ALA272
3.658
GLU275
2.677
TRP305
4.927
MET306
3.599
LEU309
3.632
ILE310
4.391
VAL313
4.286
Residue
Distance (Å)
ARG316
3.114
TYR326
3.017
LEU342
4.130
LEU345
3.600
ASN346
2.534
ILE349
3.564
ALA431
4.086
PHE435
3.543
PHE450
4.457
References  Top
REF 1 Structural determination of estrogen-related receptor gamma in the presence of phenol derivative compounds. J Steroid Biochem Mol Biol. 2008 Jan;108(1-2):44-54.
REF 2 Structural evidence for endocrine disruptor bisphenol A binding to human nuclear receptor ERR gamma. J Biochem. 2007 Oct;142(4):517-24.
REF 3 Insights into the activation mechanism of human estrogen-related receptor Gamma by environmental endocrine disruptors. Cell Mol Life Sci. 2019 Dec;76(23):4769-4781.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.