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 | FG-4592 | Ligand Info | |||
| Canonical SMILES | CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3 | ||||
| InChI | 1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) | ||||
| InChIKey | YOZBGTLTNGAVFU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11256664 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6KKB A novel agonist of THRb | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQAPIKVDLE267 AFSHFTKIIT 277 PAITRVVDFA287 KKLPMFCELP297 CEDQIILLKG307 CCMEIMSLRA317 AVRYDPESET 327 LTLNGEMAVT337 RGQLKNGGLG347 VVSDAIFDLG357 MSLSSFNLDD367 TEVALLQAVL 377 LMSSDRPGLA387 CVERIEKYQD397 SFLLAFEHYI407 NYRKHHVTHF417 WPKLLMKVTD 427 LRMIGACHAS437 RFLHMKVECP447 TELFPPLFLE457 VFE
|
|||||
|
|
ASN233
4.513
ALA234
4.541
PHE269
3.737
PHE272
3.812
THR273
3.980
ILE275
3.463
ILE276
3.680
ALA279
3.896
ARG282
2.935
MET310
3.849
MET313
3.052
SER314
3.458
ARG316
3.753
ALA317
3.512
|
|||||
| PDB ID: 6KNW THRb mutation with a novel agonist | ||||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | Yes | [1] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQAPIKVDLE267 AFSHFTKIIT 277 PAITRVVDFA287 KKLPMFCELP297 CEDQIILLKG307 CCMEIMSLRA317 AVRYDPESET 327 LTLNGEMAVT337 RGQLKNGGLG347 VVSDAIFDLG357 MSLSSFNLDD367 TEVALLQAVL 377 LMSSDRPGLA387 CVERIEKYQD397 SFLLAFEHYI407 NYRKHHVTHF417 WPKLLMKVTD 427 LRMIGACHAS437 HFLHMKVECP447 TELFPPLFLE457 VFE
|
|||||
|
|
ASN233
4.372
ALA234
4.293
PHE269
3.412
PHE272
3.614
THR273
3.614
ILE275
3.494
ILE276
3.549
ALA279
3.801
ARG282
3.224
MET310
3.840
MET313
2.983
SER314
3.828
ARG316
3.583
|
|||||
| PDB ID: 6KNU THRb mutation with a novel agonist | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQAPIDDLEA268 FSHFTKIITP 278 AITRVVDFAK288 KLPMFCELPC298 EDQIILLKGC308 CMEIMSLRAA318 VRYDPESETL 328 TLNGEMAVTR338 GQLKNGGLGV348 VSDAIFDLGM358 SLSSFNLDDT368 EVALLQAVLL 378 MSSDRPGLAC388 VERIEKYQDS398 FLLAFEHYIN408 YRKHHVTHFW418 PKLLMKVTDL 428 RMIGACHASR438 FLHMKVECPT448 ELFPPLFLEV458 FE
|
|||||
|
|
ASN233
4.241
ALA234
4.380
PHE269
3.862
PHE272
3.613
THR273
4.202
ILE275
3.749
ILE276
3.486
ALA279
3.285
ARG282
2.953
MET310
3.695
MET313
3.305
SER314
3.427
ARG316
3.427
|
|||||
| PDB ID: 6KNV THRb mutation with a novel agonist | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQAPIKVDLE267 AFSHFTKIIT 277 PAITRVVDFA287 KKLPMFCELP297 CEDQIILLKG307 CCMEIMSLRA317 AVRYDPESET 327 LTLNGEMAVT337 RGQLKNGGLG347 VVSDAIFDLG357 MSLSSFNLDD367 TEVALLQAVL 377 LMSSDRPGLA387 CVERIEKYQD397 SFLLAFEHYI407 NYRKHHVHFW418 PKLLMKVTDL 428 RMIGACHASW438 FCPTELFPPL454 FLEVF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8HO or .8HO2 or .8HO3 or :38HO;style chemicals stick;color identity;select .A:233 or .A:234 or .A:269 or .A:272 or .A:273 or .A:275 or .A:276 or .A:279 or .A:282 or .A:310 or .A:313 or .A:314 or .A:316 or .A:317 or .A:320 or .A:329 or .A:330 or .A:331 or .A:332 or .A:344 or .A:345 or .A:346 or .A:353 or .A:438 or .A:451 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN233
4.178
ALA234
4.471
PHE269
3.469
PHE272
3.551
THR273
4.034
ILE275
3.448
ILE276
3.767
ALA279
3.788
ARG282
2.804
MET310
4.136
MET313
3.432
SER314
3.874
ARG316
3.669
|
|||||
| PDB ID: 6KKE THRb mutation with a novel agonist | ||||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | Yes | [1] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQAPIKVDLE267 AFSHFTKIIT 277 PAITRVVDFA287 KKLPMFCELP297 CEDQIILLKG307 CCMEIMSLRA317 AVRYDPESET 327 LTLNGEMAVT337 RGQLKNGGLG347 VVSDAIFDLG357 MSLSSFNLDD367 TEVALLQAVL 377 LMSSDRPGLA387 CVERIEKYQD397 SFLLAFEHYI407 NYRKHHVTHF417 WPKLLMKVTD 427 LRMIGACLAS437 RFLHMKVECP447 TELFPPLFLE457 VF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8HO or .8HO2 or .8HO3 or :38HO;style chemicals stick;color identity;select .A:233 or .A:234 or .A:269 or .A:272 or .A:273 or .A:275 or .A:276 or .A:279 or .A:282 or .A:310 or .A:313 or .A:314 or .A:316 or .A:317 or .A:320 or .A:329 or .A:330 or .A:331 or .A:332 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:439 or .A:442 or .A:451 or .A:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN233
4.570
ALA234
4.993
PHE269
3.319
PHE272
3.716
THR273
4.149
ILE275
3.165
ILE276
3.836
ALA279
3.292
ARG282
3.350
MET310
3.723
MET313
3.143
SER314
3.667
ARG316
3.440
ALA317
3.520
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Revealing a Mutant-Induced Receptor Allosteric Mechanism for the Thyroid Hormone Resistance. iScience. 2019 Oct 25;20:489-496. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.