Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | S-(Dimethylarsenic)Cysteine | Ligand Info | |||
| Canonical SMILES | C[As](C)SCC(C(=O)O)N | ||||
| InChI | 1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1 | ||||
| InChIKey | UKLXSOVDMSQHMM-BYPYZUCNSA-N | ||||
| PubChem Compound ID | 17753880 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3JZC Crystal Structure of TR-beta bound to the selective thyromimetic TRIAC | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
EELQKSIGHK
211 PEPTDEEWEL221 IKTVTEAHVA231 TNAQGSHWKQ241 KRKFLPEDIG251 QVDLEAFSHF 272 TKIITPAITR282 VVDFAKKLPM292 FELPEDQIIL304 LKGCCMEIMS314 LRAAVRYDPE 324 SETLTLNGEM334 AVTRGQLKNG344 GLGVVSDAIF354 DLGMSLSSFN364 LDDTEVALLQ 374 AVLLMSSDRP384 GLAVERIEKY395 QDSFLLAFEH405 YINYRKHHVT415 HFWPKLLMKV 425 TDLRMIGAHA436 SRFLHMKVEC446 PTELFPPLFL456 EVFE
|
|||||
|
|
ALA287
4.868
LYS288
3.455
LEU290
3.244
PRO291
2.841
MET292
3.122
PHE293
1.329
GLU295
1.331
LEU296
3.045
PRO297
1.330
GLU299
1.327
ASP300
2.969
GLN301
3.476
ILE302
3.072
ILE303
4.985
VAL348
4.277
VAL349
3.700
|
|||||
| PDB ID: 3IMY Structure of TR-beta bound to selective thyromimetic GC-1 | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [2] |
| PDB Sequence |
MEELQKSIGH
210 KPEPTDEEWE220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQKVDLEAFS 270 HFTKIITPAI280 TRVVDFAKKL290 PMFELPCEDQ301 IILLKGCCME311 IMSLRAAVRY 321 DPESETLTLN331 GEMAVTRGQL341 KNGGLGVVSD351 AIFDLGMSLS361 SFNLDDTEVA 371 LLQAVLLMSS381 DRPGLAVERI392 EKYQDSFLLA402 FEHYINYRKH412 HVTHFWPKLL 422 MKVTDLRMIG432 AHASRFLHMK443 VECPTELFPP453 LFLEVFED
|
|||||
|
|
LYS288
3.579
LEU290
3.259
PRO291
2.868
MET292
3.187
PHE293
1.326
GLU295
1.329
LEU296
2.924
PRO297
4.116
ASP300
2.524
GLN301
3.464
VAL348
3.738
VAL349
3.811
LEU386
3.680
ALA387
1.333
|
|||||
| 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 PEPTDEEWEL221 IKTVTEAHVA231 TNAQGSHWKQ241 KRKFLPEDIG251 VDLEAFSHFT 273 KIITPAITRV283 VDFAKKLPMF293 ELPCEDQIIL304 LKGCCMEIMS314 LRAAVRYDPE 324 SETLTLNGEM334 AVTRGQLKNG344 GLGVVSDAIF354 DLGMSLSSFN364 LDDTEVALLQ 374 AVLLMSSDRP384 GLAVERIEKY395 QDSFLLAFEH405 YINYRKHHVT415 HFWPKLLMKV 425 TDLRMIGAHA436 SRFLHMKVEC446 PTELFPPLFL456 EVFE
|
|||||
|
|
LYS288
3.402
LEU290
3.199
PRO291
3.091
MET292
3.148
PHE293
1.328
GLU295
1.329
LEU296
3.190
PRO297
3.621
ASP300
2.739
GLN301
3.675
VAL348
3.294
VAL349
3.296
ALA352
3.881
LEU386
3.736
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Gaining ligand selectivity in thyroid hormone receptors via entropy. Proc Natl Acad Sci U S A. 2009 Dec 8;106(49):20717-22. | ||||
| REF 2 | Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms. BMC Struct Biol. 2008 Jan 31;8:8. | ||||
| 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. | ||||
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