Binding Site Information of Target
Target General Information | Top | ||||
---|---|---|---|---|---|
Target ID | T79591 | Target Info | |||
Target Name | Thyroid hormone receptor alpha (THRA) | ||||
Synonyms | V-erbA-related protein 7; THRA2; THRA1; Nuclear receptor subfamily 1 group A member 1; NR1A1; ERBA1; EAR7; EAR-7; C-erbA-alpha; C-erbA-1 | ||||
Target Type | Successful Target | ||||
Gene Name | THRA | ||||
Biochemical Class | Nuclear hormone receptor | ||||
UniProt ID |
Drug Binding Sites of Target | Top | |||||
---|---|---|---|---|---|---|
Ligand Name: Liothyronine | Ligand Info | |||||
Structure Description | Crystal Structure of human TR alpha bound T3 in orthorhombic space group | PDB:2H79 | ||||
Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [1] |
PDB Sequence |
ARGSHMEEMI
151 RSLQQRPEPT161 PEEWDLIHIA171 TEAHRSTNAQ181 GSHWKQRRKF191 LPDDIGQSPI 201 VSMPDGDKVD211 LEAFSEFTKI221 ITPAITRVVD231 FAKKLPMFSE241 LPEDQIILLK 252 GCCMEIMSLR262 AAVRYDPESD272 TLTLSGEMAV282 KREQLKNGGL292 GVVSDAIFEL 302 GKSLSAFNLD312 DTEVALLQAV322 LLMSTDRSGL332 LVDKIEKSQE343 AYLLAFEHYV 353 NHRKHNIPHF363 WPKLLMKVTD373 LRMIGAHASR384 FLHKVEPTEL396 FPPLFLEVFE 406 DQ
|
|||||
|
ASN179
4.833
PHE215
4.001
PHE218
3.054
THR219
4.886
ILE221
3.953
ILE222
3.570
ALA225
3.625
ARG228
3.051
MET256
3.735
MET259
3.457
SER260
4.224
ARG262
3.501
ALA263
3.720
|
|||||
Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: Levothyroxine | Ligand Info | |||||
Structure Description | Crystal structure of TR-alpha bound to T4 in a second site | PDB:4LNX | ||||
Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [2] |
PDB Sequence |
SHMEEMIRSL
154 QQRPEPTPEE164 WDLIHIATEA174 HRSTNAQGSH184 WKQRRKFLPD194 DIGQSPIVSM 204 PDGDKVDLEA214 FSEFTKIITP224 AITRVVDFAK234 KLPMFSELPE245 DQIILLKGCC 255 MEIMSLRAAV265 RYDPESDTLT275 LSGEMAVKRE285 QLKNGGLGVV295 SDAIFELGKS 305 LSAFNLDDTE315 VALLQAVLLM325 STDRSGLLVD336 KIEKSQEAYL346 LAFEHYVNHR 356 KHNIPHFWPK366 LLMKVTDLRM376 IGAHASRFLH387 MKVEPTELFP398 PLFLEVFED |
|||||
|
||||||
Ligand Name: B7-2/GM-CSF | Ligand Info | |||||
Structure Description | Structure of TR-alfa bound to selective thyromimetic GC-1 in P212121 space group | PDB:3ILZ | ||||
Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [3] |
PDB Sequence |
GSHMEEMIRS
153 LQQRPEPTPE163 EWDLIHIATE173 AHRSTNAQGS183 HWKQRRKFLP193 DDIGQSPIVS 203 MPDGDKVDLE213 AFSEFTKIIT223 PAITRVVDFA233 KKLPMFSELP243 EDQIILLKGC 254 CMEIMSLRAA264 VRYDPESDTL274 TLSGEMAVKR284 EQLKNGGLGV294 VSDAIFELGK 304 SLSAFNLDDT314 EVALLQAVLL324 MSTDRSGLLV335 DKIEKSQEAY345 LLAFEHYVNH 355 RKHNIPHFWP365 KLLMKVTDLR375 MIGAHASRFL386 HMKVEPTELF397 PPLFLEVFED 407 QEV
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B72 or .B722 or .B723 or :3B72;style chemicals stick;color identity;select .A:215 or .A:218 or .A:219 or .A:221 or .A:222 or .A:225 or .A:228 or .A:256 or .A:259 or .A:260 or .A:262 or .A:263 or .A:266 or .A:275 or .A:276 or .A:277 or .A:278 or .A:287 or .A:290 or .A:291 or .A:292 or .A:299 or .A:381 or .A:385 or .A:388 or .A:401 or .A:405; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE215
3.809
PHE218
3.681
THR219
3.742
ILE221
4.250
ILE222
3.606
ALA225
3.123
ARG228
4.726
MET256
3.638
MET259
3.406
SER260
4.279
ARG262
3.379
ALA263
4.106
ARG266
3.364
THR275
4.823
|
|||||
Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: Tiratricol | Ligand Info | |||||
Structure Description | Crystal Structure of TR-alfa bound to the selective thyromimetic TRIAC | PDB:3JZB | ||||
Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [4] |
PDB Sequence |
GSHMEEMIRS
153 LQQRPEPTPE163 EWDLIHIATE173 AHRSTNAQGS183 HWKQRRKFLP193 DDIGQSPIVS 203 MPDGDKVDLE213 AFSEFTKIIT223 PAITRVVDFA233 KKLPMFSELP243 EDQIILLKGC 254 CMEIMSLRAA264 VRYDPESDTL274 TLSGEMAVKR284 EQLKNGGLGV294 VSDAIFELGK 304 SLSAFNLDDT314 EVALLQAVLL324 MSTDRSGLLV335 DKIEKSQEAY345 LLAFEHYVNH 355 RKHNIPHFWP365 KLLMKVTDLR375 MIGAHASRFL386 HMKVEPTELF397 PPLFLEVFED 407
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4HY or .4HY2 or .4HY3 or :34HY;style chemicals stick;color identity;select .A:179 or .A:215 or .A:218 or .A:219 or .A:221 or .A:222 or .A:225 or .A:228 or .A:256 or .A:259 or .A:260 or .A:262 or .A:263 or .A:266 or .A:275 or .A:276 or .A:277 or .A:278 or .A:287 or .A:290 or .A:291 or .A:292 or .A:299 or .A:381 or .A:388 or .A:401; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN179
4.787
PHE215
3.950
PHE218
3.215
THR219
4.783
ILE221
3.973
ILE222
3.763
ALA225
3.893
ARG228
3.757
MET256
3.800
MET259
3.200
SER260
4.383
ARG262
3.668
ALA263
3.567
|
|||||
Ligand Name: S-(Dimethylarsenic)Cysteine | Ligand Info | |||||
Structure Description | Structure of TR-alfa bound to selective thyromimetic GC-1 in P212121 space group | PDB:3ILZ | ||||
Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [3] |
PDB Sequence |
GSHMEEMIRS
153 LQQRPEPTPE163 EWDLIHIATE173 AHRSTNAQGS183 HWKQRRKFLP193 DDIGQSPIVS 203 MPDGDKVDLE213 AFSEFTKIIT223 PAITRVVDFA233 KKLPMFSELP243 EDQIILLKGC 254 CMEIMSLRAA264 VRYDPESDTL274 TLSGEMAVKR284 EQLKNGGLGV294 VSDAIFELGK 304 SLSAFNLDDT314 EVALLQAVLL324 MSTDRSGLLV335 DKIEKSQEAY345 LLAFEHYVNH 355 RKHNIPHFWP365 KLLMKVTDLR375 MIGAHASRFL386 HMKVEPTELF397 PPLFLEVFED 407 QEV
|
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CAS or .CAS2 or .CAS3 or :3CAS;style chemicals stick;color identity;select .A:202 or .A:204 or .A:210 or .A:212 or .A:215 or .A:240 or .A:242 or .A:243 or .A:245 or .A:246 or .A:247 or .A:248 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:337 or .A:338 or .A:339 or .A:376 or .A:377 or .A:378 or .A:379 or .A:381 or .A:382 or .A:383 or .A:384 or .A:388 or .A:389 or .A:390 or .A:391 or .A:393 or .A:394 or .A:396 or .A:397; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL202
3.922
MET204
3.984
VAL210
4.044
LEU212
3.851
PHE215
3.288
SER240
3.917
LEU242
3.246
PRO243
1.330
GLU245
1.324
ASP246
2.872
GLN247
3.007
ILE248
3.108
VAL294
3.687
VAL295
3.911
ALA298
3.845
LEU332
3.744
LEU333
1.328
VAL335
1.321
ASP336
3.324
|
|||||
Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
Ligand Name: {3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid | Ligand Info | |||||
Structure Description | Thyroid Receptor Alpha in complex with an agonist selective for Thyroid Receptor Beta1 | PDB:1NAV | ||||
Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
PDB Sequence |
HMEEMIRSLQ
155 QRPEPTPEEW165 DLIHIATEAH175 RSTNAKQRRK190 FLPDDIGQSP205 DGDKVDLEAF 215 SEFTKIITPA225 ITRVVDFAKK235 LPMFSELPCE245 DQIILLKGCC255 MEIMSLRAAV 265 RYDPESDTLT275 LSGEMAVKRE285 QLKNGGLGVV295 SDAIFELGKS305 LSAFNLDDTE 315 VALLQAVLLM325 STDRSGLLCV335 DKIEKSQEAY345 LLAFEHYVNH355 RKHNIPHFWP 365 KLLMKVTDLR375 MIGACHASRF385 LHMKVECPTE395 LFPPLFLEVF405 EDQ |
|||||
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IH5 or .IH52 or .IH53 or :3IH5;style chemicals stick;color identity;select .A:215 or .A:218 or .A:219 or .A:221 or .A:222 or .A:225 or .A:228 or .A:256 or .A:259 or .A:260 or .A:262 or .A:263 or .A:275 or .A:276 or .A:277 or .A:278 or .A:287 or .A:290 or .A:291 or .A:292 or .A:299 or .A:381 or .A:385 or .A:388 or .A:401; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE215
3.754
PHE218
3.697
THR219
3.548
ILE221
3.829
ILE222
3.514
ALA225
3.528
ARG228
3.294
MET256
3.656
MET259
3.097
SER260
4.093
ARG262
4.543
ALA263
3.865
THR275
3.787
|
References | Top | ||||
---|---|---|---|---|---|
REF 1 | Structural rearrangements in the thyroid hormone receptor hinge domain and their putative role in the receptor function. J Mol Biol. 2006 Jul 14;360(3):586-98. | ||||
REF 2 | Identification of a new hormone-binding site on the surface of thyroid hormone receptor. Mol Endocrinol. 2014 Apr;28(4):534-45. | ||||
REF 3 | Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms. BMC Struct Biol. 2008 Jan 31;8:8. | ||||
REF 4 | Gaining ligand selectivity in thyroid hormone receptors via entropy. Proc Natl Acad Sci U S A. 2009 Dec 8;106(49):20717-22. | ||||
REF 5 | Thyroid receptor ligands. 1. Agonist ligands selective for the thyroid receptor beta1. J Med Chem. 2003 Apr 24;46(9):1580-8. |
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.