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 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 Afimoxifene Ligand Info
Canonical SMILES CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
InChI 1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
InChIKey TXUZVZSFRXZGTL-QPLCGJKRSA-N
PubChem Compound ID 449459
Drug Binding Sites of Target  Top
PDB ID: 2P7Z      Estrogen Related Receptor Gamma in complex with 4-hydroxy-tamoxifen
Method X-ray diffraction Resolution 2.50 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

FYNIKLE
Residue
Distance (Å)
LEU265
4.165
LEU268
3.615
CYS269
3.339
LEU271
4.297
ALA272
3.642
ASP273
2.855
GLU275
2.754
LEU276
4.459
TRP305
3.436
MET306
3.679
LEU309
3.496
ILE310
4.263
VAL313
4.569
Residue
Distance (Å)
ARG316
3.532
TYR326
3.762
LEU342
3.836
LEU345
3.941
ASN346
4.539
ILE349
4.170
ALA431
3.633
HIS434
4.268
PHE435
3.032
ILE438
3.697
LEU440
3.969
GLU441
4.242
PDB ID: 1VJB      crystal structure of the ligand-binding domain of the estrogen-related receptor gamma in complex with 4-hydroxytamoxifen
Method X-ray diffraction Resolution 3.20 Å Mutation No [2]
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

HFYNIKLE
Residue
Distance (Å)
LEU265
4.702
LEU268
3.563
CYS269
3.361
LEU271
4.249
ALA272
3.247
ASP273
2.675
GLU275
2.808
LEU276
4.753
TRP305
4.048
MET306
4.120
LEU309
3.893
Residue
Distance (Å)
ILE310
4.256
VAL313
3.228
ARG316
3.775
TYR326
3.252
LEU342
3.663
LEU345
3.579
ILE349
3.764
ALA431
3.097
HIS434
3.700
PHE435
3.968
PDB ID: 2GPU      Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen
Method X-ray diffraction Resolution 1.70 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
LE
Residue
Distance (Å)
LEU265
4.075
LEU268
3.613
CYS269
3.843
LEU271
4.178
ALA272
3.386
ASP273
2.656
GLU275
2.604
LEU276
4.436
TRP305
3.575
MET306
3.905
LEU309
3.690
ILE310
4.467
VAL313
4.354
ARG316
3.421
Residue
Distance (Å)
TYR326
3.297
LEU342
3.728
LEU345
4.123
ASN346
4.413
ILE349
3.916
ALA431
3.403
HIS434
3.621
PHE435
3.073
ILE438
4.514
LEU440
3.183
GLU441
3.673
MET446
3.956
LEU449
4.192
PDB ID: 2GPV      Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen and a SMRT peptide
Method X-ray diffraction Resolution 2.85 Å Mutation No [3]
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
EMLE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OHT or .OHT2 or .OHT3 or :3OHT;style chemicals stick;color identity;select .A:265 or .A:268 or .A:269 or .A:271 or .A:272 or .A:273 or .A:275 or .A:276 or .A:305 or .A:306 or .A:309 or .A:310 or .A:313 or .A:316 or .A:326 or .A:342 or .A:345 or .A:346 or .A:349 or .A:431 or .A:434 or .A:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LEU265
3.760
LEU268
3.557
CYS269
3.834
LEU271
4.072
ALA272
3.535
ASP273
2.619
GLU275
2.776
LEU276
3.360
TRP305
3.954
MET306
3.569
LEU309
3.812
Residue
Distance (Å)
ILE310
4.510
VAL313
4.153
ARG316
3.349
TYR326
3.315
LEU342
3.748
LEU345
3.400
ASN346
4.206
ILE349
3.803
ALA431
3.676
HIS434
3.730
PHE435
3.098
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 basis for the deactivation of the estrogen-related receptor gamma by diethylstilbestrol or 4-hydroxytamoxifen and determinants of selectivity. J Biol Chem. 2004 Aug 6;279(32):33639-46.
REF 3 X-ray crystal structures of the estrogen-related receptor-gamma ligand binding domain in three functional states reveal the molecular basis of small molecule regulation. J Biol Chem. 2006 Dec 8;281(49):37773-81.

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