Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Afimoxifene | Ligand Info | |||||
| Structure Description | Estrogen Related Receptor-gamma ligand binding domain complexed with 4-hydroxy-tamoxifen | PDB:2GPU | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LE
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Bisphenol A | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with bisphenol A | PDB:2E2R | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
KPYNKIVSHL
241 LVAEPEKIYA251 MPDPTVPDSD261 IKALTTLCDL271 ADRELVVIIG281 WAKHIPGFST 291 LSLADQMSLL301 QSAWMEILIL311 GVVYRSLSFE321 DELVYADDYI331 MDEDQSKLAG 341 LLDLNNAILQ351 LVKKYKSMKL361 EKEEFVTLKA371 IALANSDSMH381 IEDVEAVQKL 391 QDVLHEALQD401 YEAGQHMEDP411 RRAGKMLMTL421 PLLRQTSTKA431 VQHFYNIKLE 441 GKVPMHKLFL451 EMLEAKVC
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: HPTE | Ligand Info | |||||
| Structure Description | Crystal structure of human ERRg LBD in complex with HPTE | PDB:6I62 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LEAK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27N or .27N2 or .27N3 or :327N;style chemicals stick;color identity;select .A:268 or .A:269 or .A:271 or .A:272 or .A:275 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:435 or .A:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: GSK-5182 | Ligand Info | |||||
| Structure Description | Crystal structure of Estrogen Related Receptor-3 (ERR-gamma) ligand binding domaind with tamoxifen analog GSK5182 | PDB:2EWP | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| PDB Sequence |
PYNKIVSHLL
242 VAEPEKIYAM252 PDPTVPDSDI262 KALTTLCDLA272 DRELVVIIGW282 AKHIPGFSTL 292 SLADQMSLLQ302 SAWMEILILG312 VVYRSLSFED322 ELVYADDYIM332 DEDQSKLAGL 342 LDLNNAILQL352 VKKYKSMKLE362 KEEFVTLKAI372 ALANSDSMHI382 EDVEAVQKLQ 392 DVLHEALQDY402 EAGQHMEDPR412 RAGKMLMTLP422 LLRQTSTKAV432 QHFYNIKLEG 442 KVPMHKLFLE452 MLEA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TXF or .TXF2 or .TXF3 or :3TXF;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:332 or .A:342 or .A:345 or .A:346 or .A:349 or .A:431 or .A:434 or .A:435 or .A:438 or .A:440 or .A:441 or .A:446 or .A:449; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU265
4.016
LEU268
3.678
CYS269
3.896
LEU271
3.855
ALA272
3.372
ASP273
2.780
GLU275
2.512
LEU276
4.700
TRP305
3.789
MET306
3.744
LEU309
3.618
ILE310
4.445
VAL313
3.252
ARG316
3.630
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 4 | PDB:6XXC | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
RRRKCQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .B:176 or .B:177 or .B:178 or .B:180 or .B:181; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Chloro-3-methylphenol | Ligand Info | |||||
| Structure Description | Crystal Structure of Estrogen Related Receptor g in complex with 3-methyl phenol | PDB:2P7A | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [6] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LEA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43M or .43M2 or .43M3 or :343M;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:275 or .A:306 or .A:309 or .A:310 or .A:313 or .A:316 or .A:326 or .A:349 or .A:435; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,1-Bis(4-hydroxyphenyl)cyclohexane | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with bisphenol Z | PDB:2ZKC | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| PDB Sequence |
KPYNKIVSHL
241 LVAEPEKIYA251 MPDPTVPDSD261 IKALTTLCDL271 ADRELVVIIG281 WAKHIPGFST 291 LSLADQMSLL301 QSAWMEILIL311 GVVYRSLSFE321 DELVYADDYI331 MDEDQSKLAG 341 LLDLNNAILQ351 LVKKYKSMKL361 EKEEFVTLKA371 IALANSDSMH381 IEDVEAVQKL 391 QDVLHEALQD401 YEAGQHMEDP411 RRAGKMLMTL421 PLLRQTSTKA431 VQHFYNIKLE 441 GKVPMHKLFL451 EMLEAKC
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BPZ or .BPZ2 or .BPZ3 or :3BPZ;style chemicals stick;color identity;select .A:268 or .A:269 or .A:271 or .A:272 or .A:275 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:435 or .A:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Cumylphenol | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with 4-alpha-cumylphenol, a bisphenol A derivative | PDB:2ZAS | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
KPYNKIVSHL
241 LVAEPEKIYA251 MPDPTVPDSD261 IKALTTLCDL271 ADRELVVIIG281 WAKHIPGFST 291 LSLADQMSLL301 QSAWMEILIL311 GVVYRSLSFE321 DELVYADDYI331 MDEDQSKLAG 341 LLDLNNAILQ351 LVKKYKSMKL361 EKEEFVTLKA371 IALANSDSMH381 IEDVEAVQKL 391 QDVLHEALQD401 YEAGQHMEDP411 RRAGKMLMTL421 PLLRQTSTKA431 VQHFYNIKLE 441 GKVPMHKLFL451 EMLEAKV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1OH or .1OH2 or .1OH3 or :31OH;style chemicals stick;color identity;select .A:268 or .A:269 or .A:271 or .A:272 or .A:275 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:435 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (E)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of Estrogen-related receptor gamma ligand-binding domain with DN200699 | PDB:6KNR | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [9] |
| PDB Sequence |
NKIVSHLLVA
244 EPEKIYAMPD254 PTVPDSDIKA264 LTTLCDLADR274 ELVVIIGWAK284 HIPGFSTLSL 294 ADQMSLLQSA304 WMEILILGVV314 YRSLSFEDEL324 VYADDYIMDE334 DQSKLAGLLD 344 LNNAILQLVK354 KYKSMKLEKE364 EFVTLKAIAL374 ANSDSMHIED384 VEAVQKLQDV 394 LHEALQDYEA404 GQHMEDPRRA414 GKMLMTLPLL424 RQTSTKAVQH434 FYNIKLEGKV 444 PMHKLFLEML454 EA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DL9 or .DL92 or .DL93 or :3DL9;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:324 or .A:326 or .A:342 or .A:345 or .A:346 or .A:349 or .A:431 or .A:432 or .A:434 or .A:435 or .A:438 or .A:447 or .A:450 or .A:453; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU265
3.419
LEU268
2.710
CYS269
2.691
LEU271
3.216
ALA272
3.251
ASP273
2.266
GLU275
2.387
LEU276
3.314
TRP305
2.950
MET306
2.946
LEU309
3.113
ILE310
3.749
VAL313
3.180
ARG316
3.129
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| Ligand Name: 4-Isopropylphenol | Ligand Info | |||||
| Structure Description | Crystal structure of human ERRg LBD in complex with 4-iso-propylphenol | PDB:6I65 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LEAK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H3Z or .H3Z2 or .H3Z3 or :3H3Z;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:275 or .A:306 or .A:309 or .A:310 or .A:313 or .A:316 or .A:326 or .A:345 or .A:431 or .A:435 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[(2~{R})-butan-2-yl]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of human ERRg LBD in complex with 4-sec-butylphenol | PDB:6I66 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LEA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H4Q or .H4Q2 or .H4Q3 or :3H4Q;style chemicals stick;color identity;select .A:268 or .A:269 or .A:271 or .A:272 or .A:275 or .A:306 or .A:309 or .A:310 or .A:313 or .A:316 or .A:326 or .A:345 or .A:431 or .A:435 or .A:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Bisphenol B | Ligand Info | |||||
| Structure Description | Crystal structure of human ERRg LBD in complex with bisphenol-B | PDB:6I61 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LEAK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H3W or .H3W2 or .H3W3 or :3H3W;style chemicals stick;color identity;select .A:268 or .A:269 or .A:271 or .A:272 or .A:275 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:435 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5,6,7,8-Tetrahydro-2-naphthol | Ligand Info | |||||
| Structure Description | Crystal structure of human ERRg LBD in complex with tetrahydro-2-naphtol | PDB:6I67 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [3] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LEAKV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H42 or .H422 or .H423 or :3H42;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:275 or .A:306 or .A:309 or .A:310 or .A:313 or .A:316 or .A:326 or .A:345 or .A:431 or .A:435; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,1-Bis(4-hydroxyphenyl)ethane | Ligand Info | |||||
| Structure Description | Crystal structure of human ERRg LBD in complex with bisphenol-E | PDB:6I64 | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [3] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LEAK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H48 or .H482 or .H483 or :3H48;style chemicals stick;color identity;select .A:268 or .A:271 or .A:272 or .A:275 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:435 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: US10934303, Example 20 | Ligand Info | |||||
| Structure Description | Crystal structure of Estrogen Related Receptor-3 (ERR-gamma) ligand binding domain with DN200434 | PDB:5YSO | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [10] |
| PDB Sequence |
YNKIVSHLLV
243 AEPEKIYAMP253 DPTVPDSDIK263 ALTTLCDLAD273 RELVVIIGWA283 KHIPGFSTLS 293 LADQMSLLQS303 AWMEILILGV313 VYRSLSFEDE323 LVYADDYIMD333 EDQSKLAGLL 343 DLNNAILQLV353 KKYKSMKLEK363 EEFVTLKAIA373 LANSDSMHIE383 DVEAVQKLQD 393 VLHEALQDYE403 AGQHMEDPRR413 AGKMLMTLPL423 LRQTSTKAVQ433 HFYNIKLEGK 443 VPMHKLFLEM453 LE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .90C or .90C2 or .90C3 or :390C;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:324 or .A:326 or .A:342 or .A:345 or .A:346 or .A:349 or .A:431 or .A:434 or .A:435 or .A:438 or .A:440 or .A:441 or .A:442 or .A:446 or .A:449; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU265
4.172
LEU268
3.590
CYS269
3.848
LEU271
3.981
ALA272
3.243
ASP273
2.863
GLU275
2.723
LEU276
3.863
TRP305
3.400
MET306
3.958
LEU309
3.647
ILE310
4.560
VAL313
3.403
ARG316
3.654
LEU324
4.681
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| Ligand Name: US10934303, Example 30 | Ligand Info | |||||
| Structure Description | Crystal structure of Estrogen-related Receptor-3 (ERR-gamma) ligand binding domain with DN201000 | PDB:6A6K | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [11] |
| PDB Sequence |
NKIVSHLLVA
244 EPEKIYAMPD254 PTVPDSDIKA264 LTTLCDLADR274 ELVVIIGWAK284 HIPGFSTLSL 294 ADQMSLLQSA304 WMEILILGVV314 YRSLSFEDEL324 VYADDYIMDE334 DQSKLAGLLD 344 LNNAILQLVK354 KYKSMKLEKE364 EFVTLKAIAL374 ANSDSMHIED384 VEAVQKLQDV 394 LHEALQDYEA404 GQHMEDPRRA414 GKMLMTLPLL424 RQTSTKAVQH434 FYNIKLEGKV 444 PMHKLFLEML454 E
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9S6 or .9S62 or .9S63 or :39S6;style chemicals stick;color identity;select .A:265 or .A:268 or .A:269 or .A:270 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:324 or .A:326 or .A:342 or .A:345 or .A:346 or .A:349 or .A:431 or .A:434 or .A:435 or .A:438 or .A:440 or .A:441 or .A:442 or .A:446 or .A:449; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU265
2.630
LEU268
3.036
CYS269
2.814
ASP270
4.798
LEU271
3.348
ALA272
2.956
ASP273
2.500
GLU275
4.785
LEU276
3.543
TRP305
2.877
MET306
3.281
LEU309
2.847
ILE310
3.389
VAL313
2.885
ARG316
4.324
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| Ligand Name: 4-Hydroxy-N'-(4-Isopropylbenzyl)benzohydrazide | Ligand Info | |||||
| Structure Description | Estrogen Related Receptor-gamma ligand binding domain complexed with a RIP140 peptide and synthetic ligand GSK4716 | PDB:2GPP | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
PYNKIVSHLL
242 VAEPEKIYAM252 PDPTVPDSDI262 KALTTLCDLA272 DRELVVIIGW282 AKHIPGFSTL 292 SLADQMSLLQ302 SAWMEILILG312 VVYRSLSFED322 ELVYADDYIM332 DEDQSKLAGL 342 LDLNNAILQL352 VKKYKSMKLE362 KEEFVTLKAI372 ALANSDSMHI382 EDVEAVQKLQ 392 DVLHEALQDY402 EAGQHMEDPR412 RAGKMLMTLP422 LLRQTSTKAV432 QHFYNIKLEG 442 KVPMHKLFLE452 MLEAK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1BA or .1BA2 or .1BA3 or :31BA;style chemicals stick;color identity;select .A:247 or .A:248 or .A:249 or .A:268 or .A:271 or .A:272 or .A:275 or .A:306 or .A:309 or .A:310 or .A:312 or .A:313 or .A:316 or .A:325 or .A:326 or .A:327 or .A:328 or .A:345 or .A:431 or .A:435 or .A:450; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU247
3.370
LYS248
3.474
ILE249
3.525
LEU268
3.456
LEU271
3.945
ALA272
3.669
GLU275
3.623
MET306
3.898
LEU309
3.693
ILE310
4.652
GLY312
3.864
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| Ligand Name: 2-Fluoro-4-(alpha,alpha-dimethyl-4-hydroxybenzyl)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with BPA-monoF | PDB:6K3N | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [12] |
| PDB Sequence |
KPYNKIVSHL
241 LVAEPEKIYA251 MPDPTVPDSD261 IKALTTLCDL271 ADRELVVIIG281 WAKHIPGFST 291 LSLADQMSLL301 QSAWMEILIL311 GVVYRSLSFE321 DELVYADDYI331 MDEDQSKLAG 341 LLDLNNAILQ351 LVKKYKSMKL361 EKEEFVTLKA371 IALANSDSMH381 IEDVEAVQKL 391 QDVLHEALQD401 YEAGQHMEDP411 RRAGKMLMTL421 PLLRQTSTKA431 VQHFYNIKLE 441 GKVPMHKLFL451 EMLEAKV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CW6 or .CW62 or .CW63 or :3CW6;style chemicals stick;color identity;select .A:268 or .A:269 or .A:271 or .A:272 or .A:275 or .A:305 or .A:306 or .A:309 or .A:310 or .A:313 or .A:316 or .A:326 or .A:332 or .A:342 or .A:345 or .A:346 or .A:349 or .A:431 or .A:435 or .A:450; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU268
3.426
CYS269
4.329
LEU271
3.756
ALA272
3.670
GLU275
2.525
TRP305
4.755
MET306
3.514
LEU309
3.444
ILE310
4.432
VAL313
4.086
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| Ligand Name: 3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 1 | PDB:6Y3W | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | Yes | [5] |
| PDB Sequence |
RRRKCQA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O85 or .O852 or .O853 or :3O85;style chemicals stick;color identity;select .B:180 or .B:181 or .B:182; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 5 | PDB:6XY5 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
RRRKCQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O4E or .O4E2 or .O4E3 or :3O4E;style chemicals stick;color identity;select .B:180 or .B:181; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 3 | PDB:6Y18 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
RRRKCQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O68 or .O682 or .O683 or :3O68;style chemicals stick;color identity;select .B:180 or .B:181; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-methyl-N-(2-sulfanylethyl)benzamide | Ligand Info | |||||
| Structure Description | Ternary complex of 14-3-3 sigma (C38N), Estrogen Related Receptor gamma (DBD) phosphopeptide, and disulfide PPI stabilizer 4 | PDB:6XXC | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
RRRKCQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O3W or .O3W2 or .O3W3 or :3O3W;style chemicals stick;color identity;select .B:180 or .B:181; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
| 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. | ||||
| REF 4 | Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma. Bioorg Med Chem Lett. 2006 Feb 15;16(4):821-4. | ||||
| REF 5 | Fluorescence Anisotropy-Based Tethering for Discovery of Protein-Protein Interaction Stabilizers. ACS Chem Biol. 2020 Dec 18;15(12):3143-3148. | ||||
| REF 6 | 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 7 | Crystal structure of human estrogen-related receptor gamma ligand binding domain complex with bisphenol Z | ||||
| REF 8 | ERRgamma tethers strongly bisphenol A and 4-alpha-cumylphenol in an induced-fit manner. Biochem Biophys Res Commun. 2008 Aug 29;373(3):408-13. | ||||
| REF 9 | An orally available inverse agonist of estrogen-related receptor gamma showed expanded efficacy for the radioiodine therapy of poorly differentiated thyroid cancer. Eur J Med Chem. 2020 Nov 1;205:112501. | ||||
| REF 10 | A Novel Orally Active Inverse Agonist of Estrogen-related Receptor Gamma (ERRGamma), DN200434, A Booster of NIS in Anaplastic Thyroid Cancer. Clin Cancer Res. 2019 Aug 15;25(16):5069-5081. | ||||
| REF 11 | Discovery of Potent, Selective, and Orally Bioavailable Estrogen-Related Receptor-Gamma Inverse Agonists To Restore the Sodium Iodide Symporter Function in Anaplastic Thyroid Cancer. J Med Chem. 2019 Feb 28;62(4):1837-1858. | ||||
| REF 12 | Evaluation of the Influence of Halogenation on the Binding of Bisphenol A to the Estrogen-Related Receptor Gamma. Chem Res Toxicol. 2020 Apr 20;33(4):889-902. | ||||
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