Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Levothyroxine | Ligand Info | |||||
| Structure Description | Thyroxine-Thyroid Hormone Receptor Interactions | PDB:1Y0X | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [1] |
| PDB Sequence |
SHMEELQKSI
208 GHKPEPTDEE218 WELIKTVTEA228 HVATNAQGSH238 WKQKRKFLPE248 DIGVDLEAFS 270 HFTKIITPAI280 TRVVDFAKKL290 PMFCELPCED300 QIILLKGCCM310 EIMSLRAAVR 320 YDPESETLTL330 NGEMAVTRGQ340 LKNGGLGVVS350 DAIFDLGMSL360 SSFNLDDTEV 370 ALLQAVLLMS380 SDRPGLACVE390 RIEKYQDSFL400 LAFEHYINYR410 KHHVTHFWPK 420 LLMKVTDLRM430 IGACHASRFL440 HMKVECPTEL450 FPPLFLEVFE460 |
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ASN233
4.827
PHE269
4.184
PHE272
3.217
ILE275
3.709
ILE276
3.646
ALA279
3.544
ARG282
2.861
MET310
3.654
MET313
3.117
SER314
3.985
ARG316
3.510
ALA317
3.836
ARG320
3.939
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| Ligand Name: Liothyronine | Ligand Info | |||||
| Structure Description | Crystal Structure of T3-Bound Thyroid Hormone Receptor | PDB:3GWS | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| 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
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: FG-4592 | Ligand Info | |||||
| Structure Description | A novel agonist of THRb | PDB:6KKB | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| 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
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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 .X:233 or .X:234 or .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:344 or .X:345 or .X:346 or .X:353 or .X:435 or .X:442 or .X:451 or .X:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Tiratricol | Ligand Info | |||||
| Structure Description | TR Variant D355R | PDB:3D57 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
HKPEPTDEEW
219 ELIKTVTEAH229 VATNAQGSHW239 KQKRKFLPED249 IGQAPGGKVD265 LEAFSHFTKI 275 ITPAITRVVD285 FAKKLPMFCE295 LPCEDQIILL305 KGCCMEIMSL315 RAAVRYDPES 325 ETLTLNGEMA335 VTRGQLKNGG345 LGVVSDAIFR355 LGMSLSSFNL365 DDTEVALLQA 375 VLLMSSDRPG385 LACVERIEKY395 QDSFLLAFEH405 YINYRKHHVT415 HFWPKLLMKV 425 TDLRMIGACH435 ASRFLHMKVE445 CPTELFPPLF455 LEVFE
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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:233 or .A:269 or .A:272 or .A:275 or .A:276 or .A:279 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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:442 or .A:455 or .A:459; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN233
4.917
PHE269
3.889
PHE272
3.397
ILE275
3.895
ILE276
3.718
ALA279
3.872
MET310
3.935
MET313
3.365
SER314
4.503
ARG316
3.721
ALA317
3.615
ARG320
2.945
THR329
3.966
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: B7-2/GM-CSF | Ligand Info | |||||
| Structure Description | Structure of TR-beta bound to selective thyromimetic GC-1 | PDB:3IMY | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [5] |
| 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
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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:233 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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:442 or .A:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN233
4.956
PHE269
4.063
PHE272
3.726
THR273
3.929
ILE275
3.953
ILE276
3.815
ALA279
3.394
ARG282
2.895
MET310
3.717
MET313
3.348
SER314
4.387
ARG316
3.818
ALA317
3.887
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| Ligand Name: S-(Dimethylarsenic)Cysteine | Ligand Info | |||||
| Structure Description | Crystal Structure of T3-Bound Thyroid Hormone Receptor | PDB:3GWS | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| 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
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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 .X:288 or .X:290 or .X:291 or .X:292 or .X:293 or .X:295 or .X:296 or .X:297 or .X:300 or .X:301 or .X:348 or .X:349 or .X:352 or .X:386 or .X:387 or .X:389 or .X:390 or .X:391 or .X:392 or .X:393 or .X:430 or .X:431 or .X:432 or .X:433 or .X:435 or .X:436 or .X:437 or .X:438; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(4-hexylphenyl)prop-2-en-1-one | Ligand Info | |||||
| Structure Description | Thyroid receptor beta in complex with inhibitor | PDB:2PIN | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [6] |
| PDB Sequence |
HKPEPTDEEW
219 ELIKTVTEAH229 VATNAQGSHW239 KQKRKFLPED249 IGQAPGGKVD265 LEAFSHFTKI 275 ITPAITRVVD285 FAKKLPMFCE295 LPCEDQIILL305 KGCCMEIMSL315 RAAVRYDPES 325 ETLTLNGEMA335 VTRGQLKNGG345 LGVVSDAIFR355 LGMSLSSFNL365 DDTEVALLQA 375 VLLMSSDRPG385 LACVERIEKY395 QDSFLLAFEH405 YINYRKHHVT415 HFWPKLLMKV 425 TDLRMIGACH435 ASRFLHMKVE445 CPTELFPPLF455 LEVFE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LEG or .LEG2 or .LEG3 or :3LEG;style chemicals stick;color identity;select .A:281 or .A:284 or .A:302 or .A:305 or .A:306 or .A:454 or .A:457 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: GC-24 | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Thyroid Hormone Receptor beta LBD in complex with specific agonist GC-24 | PDB:1Q4X | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [7] |
| PDB Sequence |
GHKPEPTDEE
218 WELIKTVTEA228 HVATNAQGSH238 WKQKRKFLPG262 KVDLEAFSHF272 TKIITPAITR 282 VVDFAKKLPM292 FCELPCEDQI302 ILLKGCCMEI312 MSLRAAVRYD322 PESETLTLNG 332 EMAVTRGQLK342 NGGLGVVSDA352 IFDLGMSLSS362 FNLDDTEVAL372 LQAVLLMSSD 382 RPGLACVERI392 EKYQDSFLLA402 FEHYINYRKH412 HVTHFWPKLL422 MKVTDLRMIG 432 ACHASRFLHM442 KVECPTELFP452 PLFLEVFED
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G24 or .G242 or .G243 or :3G24;style chemicals stick;color identity;select .A:234 or .A:237 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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:364 or .A:365 or .A:366 or .A:367 or .A:435 or .A:451 or .A:452 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA234
4.412
SER237
4.456
PHE269
3.433
PHE272
3.290
THR273
3.424
ILE275
4.213
ILE276
3.827
ALA279
3.540
ARG282
3.887
MET310
3.852
MET313
3.944
SER314
4.614
ARG316
3.657
ALA317
4.129
ARG320
3.116
THR329
4.383
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| Ligand Name: Arsenic | Ligand Info | |||||
| Structure Description | TR Receptor Mutations Conferring Hormone Resistance and Reduced Corepressor Release Exhibit Decreased Stability in the Nterminal LBD | PDB:1NQ0 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [8] |
| PDB Sequence |
AAMEELQKSI
208 GHKPEPTDEE218 WELIKTVTEA228 HVATNTQGSH238 WKQKRKFLPE248 DIGQKVDLEA 268 FSHFTKIITP278 AITRVVDFAK288 KLPMFCELPC298 EDQIILLKGC308 CMEIMSLRAA 318 VRYDPESETL328 TLNGEMAVTR338 GQLKNGGLGV348 VSDAIFDLGM358 SLSSFNLDDT 368 EVALLQAVLL378 MSSDRPGLAC388 VERIEKYQDS398 FLLAFEHYIN408 YRKHHVTHFW 418 PKLLMKVTDL428 RMIGACHASR438 FLHMKVECPT448 ELFPPLFLEV458 FED |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ARS or .ARS2 or .ARS3 or :3ARS;style chemicals stick;color identity;select .A:288 or .A:294 or .A:298 or .A:299 or .A:301 or .A:302 or .A:348 or .A:352 or .A:388 or .A:391 or .A:430 or .A:434 or .A:437; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[[1-Methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid | Ligand Info | |||||
| Structure Description | A novel chemical derivative(56) of THRB agonist | PDB:7WMH | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [9] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPKVD265 LEAFSHFTKI275 ITPAITRVVD 285 FAKKLPMFCE295 LPCEDQIILL305 KGCCMEIMSL315 RAAVRYDPES325 ETLTLNGEMA 335 VTRGQLKNGG345 LGVVSDAIFD355 LGMSLSSFNL365 DDTEVALLQA375 VLLMSSDRPG 385 LACVERIEKY395 QDSFLLAFEH405 YINYRKHHVT415 HFWPKLLMKV425 TDLRMIGACH 435 ASRFLHMKPT448 ELFPPLFLEV458 F
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9II or .9II2 or .9II3 or :39II;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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:438 or .A:439 or .A:443 or .A:451 or .A:455 or .A:459; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN233
4.292
ALA234
4.649
PHE269
3.601
PHE272
3.409
THR273
4.955
ILE275
3.696
ILE276
3.667
ALA279
3.502
ARG282
3.061
MET310
3.602
MET313
3.017
SER314
3.450
ARG316
3.508
ALA317
3.511
ARG320
4.069
THR329
3.954
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| Ligand Name: 2-[[1-Methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid | Ligand Info | |||||
| Structure Description | A novel chemical derivative(53) of THRB agonist | PDB:7WLX | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [9] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPDLE267 AFSHFTKIIT277 PAITRVVDFA 287 KKLPMFCELP297 CEDQIILLKG307 CCMEIMSLRA317 AVRYDPESET327 LTLNGEMAVT 337 RGQLKNGGLG347 VVSDAIFDLG357 MSLSSFNLDD367 TEVALLQAVL377 LMSSDRPGLA 387 CVERIEKYQD397 SFLLAFEHYI407 NYRKHHVTHF417 WPKLLMKVTD427 LRMIGACHAS 437 RFLHMKCPTE449 LFPPLFLEVF459
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GC or .9GC2 or .9GC3 or :39GC;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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:438 or .A:439 or .A:442 or .A:455 or .A:459; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN233
2.987
ALA234
4.043
PHE269
3.564
PHE272
3.368
THR273
4.895
ILE275
3.780
ILE276
3.540
ALA279
3.307
ARG282
2.981
MET310
3.782
MET313
3.134
SER314
3.456
ARG316
3.325
ALA317
3.115
ARG320
3.940
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| Ligand Name: 2-[[1-Ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | Ligand Info | |||||
| Structure Description | A novel chemical derivative(92) of THRB agonist | PDB:7WMO | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [9] |
| PDB Sequence |
HKPEPTDEEW
219 ELIKTVTEAH229 VATNAQGSHW239 KQKRKFLPEA268 FSHFTKIITP278 AITRVVDFAK 288 KLPMFCELPC298 EDQIILLKGC308 CMEIMSLRAA318 VRYDPESETL328 TLNGEMAVTR 338 GQLKNGGLGV348 VSDAIFDLGM358 SLSSFNLDDT368 EVALLQAVLL378 MSSDRPGLAC 388 VERIEKYQDS398 FLLAFEHYIN408 YRKHHVTHFW418 PKLLMKVTDL428 RMIGACHASR 438 FLHMKCPTEL450 FPPLFLEVF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9IW or .9IW2 or .9IW3 or :39IW;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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:442 or .A:446 or .A:447 or .A:450 or .A:451 or .A:452 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN233
4.300
ALA234
4.655
PHE269
3.449
PHE272
3.439
THR273
2.772
ILE275
3.244
ILE276
3.373
ALA279
3.717
ARG282
2.923
MET310
3.929
MET313
3.170
SER314
3.488
ARG316
3.565
ALA317
3.544
ARG320
3.671
THR329
3.988
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| Ligand Name: 2-[[7-[2,6-Dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | Ligand Info | |||||
| Structure Description | A novel chemical derivative(89) of THRB agonist | PDB:7WMN | ||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [9] |
| PDB Sequence |
HKPEPTDEEW
219 ELIKTVTEAH229 VATNAQGSHW239 KQKRKFLPED265 LEAFSHFTKI275 ITPAITRVVD 285 FAKKLPMFCE295 LPCEDQIILL305 KGCCMEIMSL315 RAAVRYDPES325 ETLTLNGEMA 335 VTRGQLKNGG345 LGVVSDAIFD355 LGMSLSSFNL365 DDTEVALLQA375 VLLMSSDRPG 385 LACVERIEKY395 QDSFLLAFEH405 YINYRKHHVT415 HFWPKLLMKV425 TDLRMIGACH 435 ASRFLHMKCP447 TELFPPLFLE457 VF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9IT or .9IT2 or .9IT3 or :39IT;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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:442 or .A:451 or .A:452 or .A:455; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN233
3.587
ALA234
4.318
PHE269
3.036
PHE272
3.147
THR273
3.301
ILE275
3.525
ILE276
3.089
ALA279
3.590
ARG282
2.855
MET310
3.249
MET313
3.355
SER314
3.149
ARG316
3.564
ALA317
3.905
ARG320
3.150
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|||||
| Ligand Name: 2-[[7-[4-(3,5-Dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | Ligand Info | |||||
| Structure Description | A novel chemical derivative(85) of THRB agonist | PDB:7WML | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [9] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGWKQK242 RKFLPKVDLE267 AFSHFTKIIT277 PAITRVVDFA 287 KKLPMFCELP297 CEDQIILLKG307 CCMEIMSLRA317 AVRYDPESET327 LTLNGEMAVT 337 RGQLKNGGLG347 VVSDAIFDLG357 MSLSSFNLDD367 TEVALLQAVL377 LMSSDRPGLA 387 CVERIEKYQD397 SFLLAFEHYI407 NYRKHHVTHF417 WPKLLMKVTD427 LRMIGACHAS 437 RFLHMPTELF451 PPLFLEVF
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9IQ or .9IQ2 or .9IQ3 or :39IQ;style chemicals stick;color identity;select .A:232 or .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:283 or .A:310 or .A:313 or .A:314 or .A:316 or .A:317 or .A:328 or .A:329 or .A:330 or .A:331 or .A:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:438 or .A:439 or .A:441 or .A:451 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR232
4.239
ASN233
3.760
ALA234
4.343
PHE269
2.948
PHE272
3.423
THR273
3.992
ILE275
3.982
ILE276
3.294
ALA279
3.446
ARG282
2.686
VAL283
4.192
MET310
3.892
MET313
2.953
SER314
3.442
ARG316
3.300
ALA317
3.771
|
|||||
| Ligand Name: 2-[[7-[2,6-Dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid | Ligand Info | |||||
| Structure Description | A novel chemical derivative(71) of THRB agonist | PDB:7WMJ | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [9] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGHWKQ241 KRKFLPDLEA268 FSHFTKIITP278 AITRVVDFAK 288 KLPMFCELPC298 EDQIILLKGC308 CMEIMSLRAA318 VRYDPESETL328 TLNGEMAVTR 338 GQLKNGGLGV348 VSDAIFDLGM358 SLSSFNLDDT368 EVALLQAVLL378 MSSDRPGLAC 388 VERIEKYQDS398 FLLAFEHYIN408 YRKHHVTHFW418 PKLLMKVTDL428 RMIGACHASR 438 FLHMKCPTEL450 FPPLFLEVF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9IL or .9IL2 or .9IL3 or :39IL;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:341 or .A:344 or .A:345 or .A:346 or .A:347 or .A:353 or .A:435 or .A:438 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
3.584
ALA234
3.957
PHE269
3.320
PHE272
3.315
THR273
4.606
ILE275
3.760
ILE276
3.134
ALA279
3.586
ARG282
2.905
MET310
3.618
MET313
3.283
SER314
3.666
ARG316
3.522
ALA317
3.341
ARG320
3.485
THR329
3.628
|
|||||
| Ligand Name: 2-[[1-Methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid | Ligand Info | |||||
| Structure Description | A novel chemical derivative(52) of THRB agonist | PDB:7WMG | ||||
| Method | X-ray diffraction | Resolution | 2.93 Å | Mutation | No | [9] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQSHKQK242 RKFLDLEAFS270 HFTKIITPAI280 TRVVDFAKKL 290 PMFCELPCED300 QIILLKGCCM310 EIMSLRAAVR320 YDPESETLTL330 NGEMAVTRGQ 340 LKNGGLGVVS350 DAIFDLGMSL360 SSFNLDDTEV370 ALLQAVLLMS380 SDRPGLACVE 390 RIEKYQDSFL400 LAFEHYINYR410 KHHVTHFWPK420 LLMKVTDLRM430 IGACHASFLH 441 MKPTELFPPL454 FLEVF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9IF or .9IF2 or .9IF3 or :39IF;style chemicals stick;color identity;select .A:233 or .A:234 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:344 or .A:345 or .A:346 or .A:349 or .A:353 or .A:431 or .A:434 or .A:435 or .A:437 or .A:439 or .A:455 or .A:459; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN233
4.072
ALA234
4.803
PHE272
3.209
THR273
4.195
ILE275
3.219
ILE276
3.615
ALA279
3.613
ARG282
3.290
MET310
3.691
MET313
3.397
SER314
3.918
ARG316
3.458
ALA317
3.862
ARG320
3.419
THR329
3.987
|
|||||
| Ligand Name: [3,5-Dibromo-4-(4-hydroxy-3-phenethylcarbamoyl-phenoxy)-phenyl]-acetic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the thyroid hormone receptor beta ligand binding domain in complex with a beta selective compound | PDB:1R6G | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [10] |
| PDB Sequence |
ELQKSIGKKP
212 EPTDEEWELI222 KTVTEAHVAT232 NARKFLPEDI250 GQVDLEAFSH271 FTKIITPAIT 281 RVVDFAKKLP291 MFCELPCEDQ301 IILLKGCCME311 IMSLRAAVRY321 DPESETLTLN 331 GEMAVTRGQL341 KNGGLGVVSD351 AIFDLGMSLS361 SFNLDDTEVA371 LLQAVLLMSS 381 DRPGLACVER391 IEKYQDSFLL401 AFEHYINYRK411 HHVTHFWPKL421 LMKVTDLRMI 431 GACHASRFLH441 MKVECPTELF451 PPLFLEVFE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .442 or .4422 or .4423 or :3442;style chemicals stick;color identity;select .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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:438 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
|
PHE269
4.160
PHE272
3.506
THR273
4.086
ILE275
3.959
ILE276
3.475
ALA279
3.440
ARG282
2.976
MET310
4.033
MET313
3.081
SER314
4.425
ARG316
4.402
ALA317
4.116
ARG320
3.109
THR329
3.987
|
|||||
| Ligand Name: 2-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-2H-[1,2,4]triazine-3,5-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC | PDB:1N46 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQWKQKR243 KFLPEDIGQA253 PIVNAPEGGK263 VDLEAFSHFT 273 KIITPAITRV283 VDFAKKLPMF293 CELPCEDQII303 LLKGCCMEIM313 SLRAAVRYDP 323 ESETLTLNGE333 MAVTRGQLKN343 GGLGVVSDAI353 FDLGMSLSSF363 NLDDTEVALL 373 QAVLLMSSDR383 PGLACVERIE393 KYQDSFLLAF403 EHYINYRKHH413 VTHFWPKLLM 423 KVTDLRMIGA433 CHASRFLHMK443 VECPTELFPP453 LFLEVFED
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PFA or .PFA2 or .PFA3 or :3PFA;style chemicals stick;color identity;select .A:232 or .A:233 or .A:269 or .A:272 or .A:273 or .A:275 or .A:276 or .A:279 or .A:282 or .A:283 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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:442 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR232
4.471
ASN233
4.218
PHE269
4.293
PHE272
3.470
THR273
3.974
ILE275
4.171
ILE276
3.540
ALA279
3.373
ARG282
3.197
VAL283
4.532
MET310
3.059
MET313
3.237
SER314
4.675
ARG316
2.799
|
|||||
| Ligand Name: 3,5-Dibromo-4-(3-Isopropyl-Phenoxy)benzoic Acid | Ligand Info | |||||
| Structure Description | Human Thyroid hormone receptor beta ligand binding domain in complex with KB131084 | PDB:2J4A | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [12] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQAPIVNAPE260 GGKVDLEAFS 270 HFTKIITPAI280 TRVVDFAKKL290 PMFCELPCED300 QIILLKGCCM310 EIMSLRAAVR 320 YDPESETLTL330 SGEMAVTRGQ340 LKNGGLGVVS350 DAIFDLGMSL360 SSFNLDDTEV 370 ALLQAVLLMS380 SDRPGLACVE390 RIEKYQDSFL400 LAFEHYINYR410 KHHVTHFWPK 420 LLMKVTDLRM430 IGACHASRFL440 HMKVECPTEL450 FPPLFLEVFE460 D |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OEF or .OEF2 or .OEF3 or :3OEF;style chemicals stick;color identity;select .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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:442 or .A:455 or .A:459; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE269
3.965
PHE272
3.277
THR273
3.648
ILE275
3.659
ILE276
3.559
ALA279
3.616
ARG282
3.037
MET310
3.656
MET313
3.490
SER314
4.025
ARG316
3.675
ALA317
4.100
ARG320
2.796
|
|||||
| Ligand Name: {3,5-Dichloro-4-[4-Hydroxy-3-(Propan-2-Yl)phenoxy]phenyl}acetic Acid | Ligand Info | |||||
| Structure Description | Thyroid receptor beta1 in complex with a beta-selective ligand | PDB:1NAX | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [13] |
| PDB Sequence |
KPEPTDEEWE
220 LIKTVTEAHV230 ATNAQGSHWK240 QKRKFLPEDI250 GQAPIVNAPE260 GGKVDLEAFS 270 HFTKIITPAI280 TRVVDFAKKL290 PMFCELPCED300 QIILLKGCCM310 EIMSLRAAVR 320 YDPESETLTL330 NGEMAVTRGQ340 LKNGGLGVVS350 DAIFDLGMSL360 SSFNLDDTEV 370 ALLQAVLLMS380 SDRPGLACVE390 RIEKYQDSFL400 LAFEHYINYR410 KHHVTHFWPK 420 LLMKVTDLRM430 IGACHASRFL440 HMKVECPTEL450 FPPLFLEVFE460 |
|||||
|
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: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:341 or .A:344 or .A:345 or .A:346 or .A:353 or .A:435 or .A:442 or .A:455; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE269
4.020
PHE272
3.749
THR273
3.995
ILE275
3.618
ILE276
3.530
ALA279
3.700
ARG282
3.237
MET310
3.707
MET313
3.289
SER314
4.433
ARG316
4.331
ALA317
3.906
ARG320
4.786
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Thyroxine-thyroid hormone receptor interactions. J Biol Chem. 2004 Dec 31;279(53):55801-8. | ||||
| REF 2 | 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 3 | Revealing a Mutant-Induced Receptor Allosteric Mechanism for the Thyroid Hormone Resistance. iScience. 2019 Oct 25;20:489-496. | ||||
| REF 4 | Molecular basis for dimer formation of TRbeta variant D355R. Proteins. 2009 Apr;75(1):111-7. | ||||
| REF 5 | Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms. BMC Struct Biol. 2008 Jan 31;8:8. | ||||
| REF 6 | Structural insight into the mode of action of a direct inhibitor of coregulator binding to the thyroid hormone receptor. Mol Endocrinol. 2007 Dec;21(12):2919-28. | ||||
| REF 7 | Ligand selectivity by seeking hydrophobicity in thyroid hormone receptor. Proc Natl Acad Sci U S A. 2003 Dec 23;100(26):15358-63. | ||||
| REF 8 | Thyroid hormone receptor-beta mutations conferring hormone resistance and reduced corepressor release exhibit decreased stability in the N-terminal ligand-binding domain. Mol Endocrinol. 2003 Jan;17(1):107-16. | ||||
| REF 9 | Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. J Med Chem. 2022 May 26;65(10):7193-7211. | ||||
| REF 10 | Thyroid receptor ligands. Part 2: Thyromimetics with improved selectivity for the thyroid hormone receptor beta. Bioorg Med Chem Lett. 2004 Jul 5;14(13):3549-53. | ||||
| REF 11 | Discovery of a novel series of 6-azauracil-based thyroid hormone receptor ligands: potent, TR beta subtype-selective thyromimetics. Bioorg Med Chem Lett. 2003 Feb 10;13(3):379-82. | ||||
| REF 12 | Thyroid receptor ligands. 6. A high affinity "direct antagonist" selective for the thyroid hormone receptor. J Med Chem. 2006 Nov 16;49(23):6635-7. | ||||
| REF 13 | 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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