Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
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
THA_HUMAN
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
RSLQQRPEPT
161
PEEWDLIHIA
171
TEAHRSTNAQ
181
GSHWKQRRKF
191

LPDDIGQSPI
201
VSMPDGDKVD
211
LEAFSEFTKI
221
ITPAITRVVD
231
FAKKLPMFSE
241

LPEDQIILLK
252
GCCMEIMSLR
262
AAVRYDPESD
272
TLTLSGEMAV
282
KREQLKNGGL
292

GVVSDAIFEL
302
GKSLSAFNLD
312
DTEVALLQAV
322
LLMSTDRSGL
332
LVDKIEKSQE
343

AYLLAFEHYV
353
NHRKHNIPHF
363
WPKLLMKVTD
373
LRMIGAHASR
384
FLHKVEPTEL
396

FPPLFLEVFE
406
DQ
Residue
Distance (Å)
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
Residue
Distance (Å)
ARG266
4.120
THR275
3.562
LEU276
3.410
SER277
2.994
GLY278
4.212
LEU287
4.266
GLY290
3.483
GLY291
4.214
LEU292
3.559
ILE299
3.546
HIS381
2.772
PHE401
3.321
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
QQRPEPTPEE
164
WDLIHIATEA
174
HRSTNAQGSH
184
WKQRRKFLPD
194

DIGQSPIVSM
204
PDGDKVDLEA
214
FSEFTKIITP
224
AITRVVDFAK
234
KLPMFSELPE
245

DQIILLKGCC
255
MEIMSLRAAV
265
RYDPESDTLT
275
LSGEMAVKRE
285
QLKNGGLGVV
295

SDAIFELGKS
305
LSAFNLDDTE
315
VALLQAVLLM
325
STDRSGLLVD
336
KIEKSQEAYL
346

LAFEHYVNHR
356
KHNIPHFWPK
366
LLMKVTDLRM
376
IGAHASRFLH
387
MKVEPTELFP
398

PLFLEVFED
Residue
Distance (Å)
VAL322
4.984
SER326
3.612
GLU339
3.301
GLN342
2.878
LEU346
4.427
Residue
Distance (Å)
LEU368
3.233
VAL371
3.877
THR372
3.629
ARG375
2.755
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
LQQRPEPTPE
163
EWDLIHIATE
173
AHRSTNAQGS
183
HWKQRRKFLP
193

DDIGQSPIVS
203
MPDGDKVDLE
213
AFSEFTKIIT
223
PAITRVVDFA
233
KKLPMFSELP
243

EDQIILLKGC
254
CMEIMSLRAA
264
VRYDPESDTL
274
TLSGEMAVKR
284
EQLKNGGLGV
294

VSDAIFELGK
304
SLSAFNLDDT
314
EVALLQAVLL
324
MSTDRSGLLV
335
DKIEKSQEAY
345

LLAFEHYVNH
355
RKHNIPHFWP
365
KLLMKVTDLR
375
MIGAHASRFL
386
HMKVEPTELF
397

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
Residue
Distance (Å)
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
Residue
Distance (Å)
LEU276
3.631
SER277
2.975
GLY278
4.158
LEU287
3.825
GLY290
3.429
GLY291
3.700
LEU292
3.742
ILE299
3.828
HIS381
2.714
PHE385
4.556
MET388
3.886
PHE401
3.233
PHE405
4.775
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
LQQRPEPTPE
163
EWDLIHIATE
173
AHRSTNAQGS
183
HWKQRRKFLP
193

DDIGQSPIVS
203
MPDGDKVDLE
213
AFSEFTKIIT
223
PAITRVVDFA
233
KKLPMFSELP
243

EDQIILLKGC
254
CMEIMSLRAA
264
VRYDPESDTL
274
TLSGEMAVKR
284
EQLKNGGLGV
294

VSDAIFELGK
304
SLSAFNLDDT
314
EVALLQAVLL
324
MSTDRSGLLV
335
DKIEKSQEAY
345

LLAFEHYVNH
355
RKHNIPHFWP
365
KLLMKVTDLR
375
MIGAHASRFL
386
HMKVEPTELF
397

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
Residue
Distance (Å)
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
Residue
Distance (Å)
ARG266
2.565
THR275
3.752
LEU276
3.491
SER277
2.750
GLY278
4.658
LEU287
4.300
GLY290
3.387
GLY291
4.187
LEU292
3.431
ILE299
3.571
HIS381
2.844
MET388
3.829
PHE401
3.275
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
LQQRPEPTPE
163
EWDLIHIATE
173
AHRSTNAQGS
183
HWKQRRKFLP
193

DDIGQSPIVS
203
MPDGDKVDLE
213
AFSEFTKIIT
223
PAITRVVDFA
233
KKLPMFSELP
243

EDQIILLKGC
254
CMEIMSLRAA
264
VRYDPESDTL
274
TLSGEMAVKR
284
EQLKNGGLGV
294

VSDAIFELGK
304
SLSAFNLDDT
314
EVALLQAVLL
324
MSTDRSGLLV
335
DKIEKSQEAY
345

LLAFEHYVNH
355
RKHNIPHFWP
365
KLLMKVTDLR
375
MIGAHASRFL
386
HMKVEPTELF
397

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
Residue
Distance (Å)
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
Residue
Distance (Å)
LYS337
3.337
ILE338
3.072
GLU339
4.983
MET376
2.978
ILE377
3.250
GLY378
3.379
ALA379
1.326
HIS381
1.330
ALA382
3.292
SER383
3.407
ARG384
3.043
MET388
2.913
LYS389
3.417
VAL390
3.517
GLU391
1.331
PRO393
1.345
THR394
3.736
LEU396
3.936
PHE397
3.637
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
QRPEPTPEEW
165
DLIHIATEAH
175
RSTNAKQRRK
190
FLPDDIGQSP
205

DGDKVDLEAF
215
SEFTKIITPA
225
ITRVVDFAKK
235
LPMFSELPCE
245
DQIILLKGCC
255

MEIMSLRAAV
265
RYDPESDTLT
275
LSGEMAVKRE
285
QLKNGGLGVV
295
SDAIFELGKS
305

LSAFNLDDTE
315
VALLQAVLLM
325
STDRSGLLCV
335
DKIEKSQEAY
345
LLAFEHYVNH
355

RKHNIPHFWP
365
KLLMKVTDLR
375
MIGACHASRF
385
LHMKVECPTE
395
LFPPLFLEVF
405

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
Residue
Distance (Å)
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
Residue
Distance (Å)
LEU276
3.354
SER277
2.686
GLY278
4.250
LEU287
3.909
GLY290
3.156
GLY291
4.054
LEU292
3.601
ILE299
3.489
HIS381
2.553
PHE385
4.890
MET388
3.622
PHE401
3.244
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.

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