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 T98933 Target Info
Target Name Thyroid hormone receptor beta (THRB)
Synonyms c-erbA-beta; c-erbA-2; THR1; Nuclear receptor subfamily 1 group A member 2; NR1A2; ERBA2
Target Type Successful Target
Gene Name THRB
Biochemical Class Nuclear hormone receptor
UniProt ID
THB_HUMAN
Ligand General Information  Top
Ligand Name Liothyronine Ligand Info
Canonical SMILES C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O
InChI 1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKey AUYYCJSJGJYCDS-LBPRGKRZSA-N
PubChem Compound ID 5920
Drug Binding Sites of Target  Top
PDB ID: 1XZX      Thyroxine-Thyroid Hormone Receptor Interactions
Method X-ray diffraction Resolution 2.50 Å Mutation No [1]
PDB Sequence
HMEELQKSIG
209
HKPEPTDEEW
219
ELIKTVTEAH
229
VATNAQGSHW
239
KQKRKFLPED
249

IGVDLEAFSH
271
FTKIITPAIT
281
RVVDFAKKLP
291
MFCELPCEDQ
301
IILLKGCCME
311

IMSLRAAVRY
321
DPESETLTLN
331
GEMAVTRGQL
341
KNGGLGVVSD
351
AIFDLGMSLS
361

SFNLDDTEVA
371
LLQAVLLMSS
381
DRPGLACVER
391
IEKYQDSFLL
401
AFEHYINYRK
411

HHVTHFWPKL
421
LMKVTDLRMI
431
GACHASRFLH
441
MKVECPTELF
451
PPLFLEVFE
Residue
Distance (Å)
ASN233
4.606
ALA234
4.956
PHE269
4.037
PHE272
3.233
ILE275
3.570
ILE276
3.563
ALA279
3.634
ARG282
2.890
MET310
3.827
MET313
3.404
SER314
4.317
ARG316
3.527
ALA317
4.046
Residue
Distance (Å)
ARG320
4.045
THR329
3.661
LEU330
3.294
ASN331
2.956
GLY332
4.475
LEU341
4.211
GLY344
4.017
GLY345
4.488
LEU346
3.471
ILE353
3.303
HIS435
2.967
MET442
3.708
PHE455
3.254
PDB ID: 1BSX      STRUCTURE AND SPECIFICITY OF NUCLEAR RECEPTOR-COACTIVATOR INTERACTIONS
Method X-ray diffraction Resolution 3.70 Å Mutation No [2]
PDB Sequence
KPEPTDEEWE
220
LIKTVTEAHV
230
ATNAQGSHWK
240
QKRKFLPEDI
250
GQAPKVDLEA
268

FSHFTKIITP
278
AITRVVDFAK
288
KLPMFCELPC
298
EDQIILLKGC
308
CMEIMSLRAA
318

VRYDPESETL
328
TLNGEMAVTR
338
GQLKNGGLGV
348
VSDAIFDLGM
358
SLSSFNLDDT
368

EVALLQAVLL
378
MSSDRPGLAC
388
VERIEKYQDS
398
FLLAFEHYIN
408
YRKHHVTHFW
418

PKLLMKVTDL
428
RMIGACHASR
438
FLHMKVECPT
448
ELFPPLFLEV
458
FED
Residue
Distance (Å)
ASN233
4.684
ALA234
4.700
PHE269
4.094
PHE272
3.325
THR273
4.949
ILE275
3.925
ILE276
3.853
ALA279
4.161
ARG282
3.470
MET310
3.872
MET313
3.917
SER314
3.982
ARG316
3.799
ALA317
3.896
Residue
Distance (Å)
ARG320
3.981
THR329
3.893
LEU330
3.256
ASN331
2.887
GLY332
4.295
LEU341
4.205
GLY344
3.951
GLY345
4.506
LEU346
3.316
ILE353
3.608
HIS435
2.778
MET442
3.554
PHE455
3.569
PDB ID: 3GWS      Crystal Structure of T3-Bound Thyroid Hormone Receptor
Method X-ray diffraction Resolution 2.20 Å Mutation No [3]
PDB Sequence
EELQKSIGHK
211
PEPTDEEWEL
221
IKTVTEAHVA
231
TNAQGSHWKQ
241
KRKFLPEDIG
251

VDLEAFSHFT
273
KIITPAITRV
283
VDFAKKLPMF
293
ELPCEDQIIL
304
LKGCCMEIMS
314

LRAAVRYDPE
324
SETLTLNGEM
334
AVTRGQLKNG
344
GLGVVSDAIF
354
DLGMSLSSFN
364

LDDTEVALLQ
374
AVLLMSSDRP
384
GLAVERIEKY
395
QDSFLLAFEH
405
YINYRKHHVT
415

HFWPKLLMKV
425
TDLRMIGAHA
436
SRFLHMKVEC
446
PTELFPPLFL
456
EVFE
Residue
Distance (Å)
ASN233
4.813
ALA234
4.865
PHE269
4.159
PHE272
3.101
THR273
4.727
ILE275
3.859
ILE276
3.502
ALA279
3.534
ARG282
2.675
MET310
3.728
MET313
3.380
SER314
4.322
ARG316
3.516
ALA317
3.842
Residue
Distance (Å)
ARG320
4.052
THR329
3.635
LEU330
3.308
ASN331
3.123
GLY332
4.533
LEU341
4.014
GLY344
3.608
GLY345
4.392
LEU346
3.590
ILE353
3.488
HIS435
2.732
MET442
4.040
PHE455
3.545
PDB ID: 4ZO1      Crystal Structure of the T3-bound TR-beta Ligand-binding Domain in complex with RXR-alpha
Method X-ray diffraction Resolution 3.22 Å Mutation No [4]
PDB Sequence
HKPEPTDEEW
219
ELIKTVTEAH
229
VATNAQGSHW
239
KQKRKFLPED
249
IGQAVDLEAF
269

SHFTKIITPA
279
ITRVVDFAKK
289
LPMFCELPCE
299
DQIILLKGCC
309
MEIMSLRAAV
319

RYDPESETLT
329
LNGEMAVTRG
339
QLKNGGLGVV
349
SDAIFDLGMS
359
LSSFNLDDTE
369

VALLQAVLLM
379
SSDRPGLACV
389
ERIEKYQDSF
399
LLAFEHYINY
409
RKHHVTHFWP
419

KLLMKVTDLR
429
MIGACHASRF
439
LHMKVECPTE
449
LFPPLFLEVF
459
ED
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T3 or .T32 or .T33 or :3T3;style chemicals stick;color identity;select .X:269 or .X:272 or .X:273 or .X:275 or .X:276 or .X:279 or .X:282 or .X:310 or .X:313 or .X:314 or .X:316 or .X:317 or .X:320 or .X:329 or .X:330 or .X:331 or .X:332 or .X:341 or .X:344 or .X:345 or .X:346 or .X:353 or .X:435 or .X:442 or .X:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE269
4.253
PHE272
3.237
THR273
4.853
ILE275
4.201
ILE276
3.646
ALA279
3.494
ARG282
3.450
MET310
3.921
MET313
3.741
SER314
4.235
ARG316
3.237
ALA317
3.943
ARG320
3.238
Residue
Distance (Å)
THR329
3.534
LEU330
3.238
ASN331
2.901
GLY332
4.379
LEU341
4.133
GLY344
3.107
GLY345
4.256
LEU346
4.120
ILE353
4.150
HIS435
2.931
MET442
3.886
PHE455
3.554
References  Top
REF 1 Thyroxine-thyroid hormone receptor interactions. J Biol Chem. 2004 Dec 31;279(53):55801-8.
REF 2 Structure and specificity of nuclear receptor-coactivator interactions. Genes Dev. 1998 Nov 1;12(21):3343-56.
REF 3 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 4 Structural mechanism for signal transduction in RXR nuclear receptor heterodimers. Nat Commun. 2015 Aug 20;6:8013.

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