Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T51426 | Target Info | |||
| Target Name | Farnesoid X-activated receptor (FXR) | ||||
| Synonyms | Retinoid X receptor-interacting protein 14; RXR-interacting protein 14; RIP14; Nuclear receptor subfamily 1 group H member 4; HRR1; Farnesol receptor HRR-1; FXR; Bile acid receptor; BAR | ||||
| Target Type | Successful Target | ||||
| Gene Name | NR1H4 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Chenodiol | Ligand Info | |||||
| Structure Description | Crystal Structure of Farnesoid X receptor (FXR) with bound NCoA-2 peptide and CDCA | PDB:6HL1 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
HMELTPDQQT
251 LLHFIMDSYN261 KQRMPQEITN271 KILKEEFSAE281 ENFLILTEMA291 TNHVQVLVEF 301 TKKLPGFQTL311 DHEDQIALLK321 GSAVEAMFLR331 SAEIFNKSDL347 LEERIRNSGI 357 SDEYITPMFS367 FYKSIGELKM377 TQEEYALLTA387 IVILSPDRQY397 IKDREAVEKL 407 QEPLLDVLQK417 LCKIHQPENP427 QHFACLLGRL437 TELRTFNHHH447 AEMLMSWRVN 457 DHKFTPLLCE467 IWDVQ
|
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|
|
MET265
3.606
LEU287
3.962
MET290
3.273
ALA291
3.706
HIS294
3.571
MET328
3.617
PHE329
3.696
ARG331
3.193
SER332
2.878
ILE335
3.492
PHE336
4.160
|
|||||
| Ligand Name: Ivermectin | Ligand Info | |||||
| Structure Description | Identification of a novel FXR ligand that regulates metabolism | PDB:4WVD | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEFSAEENF284 LILTEMATNH294 VQVLVEFTKK 304 LPGFQTLDHE314 DQIALLKGSA324 VEAMFLRSAE334 IFNKKLPSGH344 SDLLEERIRN 354 SGISDEYITP364 MFSFYKSIGE374 LKMTQEEYAL384 LTAIVILSPD394 RQYIKDREAV 404 EKLQEPLLDV414 LQKLCKIHQP424 ENPQHFACLL434 GRLTELRTFN444 HHHAEMLMSW 454
|
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|
|
GLN263
4.634
ARG264
3.050
LYS272
3.674
ILE273
4.481
GLU276
3.437
SER279
4.395
ASN283
2.985
LEU287
3.633
MET290
2.720
ALA291
3.624
ASN293
2.619
HIS294
3.589
VAL297
4.281
|
|||||
| Ligand Name: GS-9674 | Ligand Info | |||||
| Structure Description | Structural insight of the molecular mechanism of cilofexor bound to FXR | PDB:7VUE | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| PDB Sequence |
LTPDQQTLLH
254 FIMDSYNKQR264 MPQEITNKIL274 KEEFSAEENF284 LILTEMATNH294 VQVLVEFTKK 304 LPGFQTLDHE314 DQIALLKGSA324 VEAMFLRSAE334 IFNKKLPSGH344 SDLLEERIRN 354 SGISDEYITP364 MFSFYKSIGE374 LKMTQEEYAL384 LTAIVILSPD394 RQYIKDREAV 404 EKLQEPLLDV414 LQKLCKIHQP424 ENPQHFACLL434 GRLTELRTFN444 HHHAEMLMSW 454 RVNDHKFTPL464 LCEIWD
|
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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 .811 or .8112 or .8113 or :3811;style chemicals stick;color identity;select .A:264 or .A:265 or .A:270 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:443 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG264
3.644
MET265
2.928
THR270
3.354
PHE284
4.168
LEU287
2.833
THR288
3.345
MET290
3.186
ALA291
3.041
HIS294
3.653
VAL325
3.732
MET328
3.035
PHE329
3.674
ARG331
3.103
SER332
3.211
ILE335
3.313
|
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| Ligand Name: LJN452 | Ligand Info | |||||
| Structure Description | Structural basis of tropifexor as a potent and selective agonist for farnesoid X receptor | PDB:7D42 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [4] |
| PDB Sequence |
LTPDQQTLLH
254 FIMDSYNKQR264 MPQEITNKIL274 KEEFSAEENF284 LILTEMATNH294 VQVLVEFTKK 304 LPGFQTLDHE314 DQIALLKGSA324 VEAMFLRSAE334 IFNKKLSGHS345 DLLEERIRNS 355 GISDEYITPM365 FSFYKSIGEL375 KMTQEEYALL385 TAIVILSPDR395 QYIKDREAVE 405 KLQEPLLDVL415 QKLCKIHQPE425 NPQHFACLLG435 RLTELRTFNH445 HHAEMLMSWR 455 VNDHKFTPLL465 CEIWD
|
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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 .GWF or .GWF2 or .GWF3 or :3GWF;style chemicals stick;color identity;select .A:264 or .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:443 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG264
3.965
MET265
3.021
THR270
4.444
ILE273
4.611
PHE284
3.364
LEU287
3.287
THR288
3.287
MET290
3.609
ALA291
3.791
HIS294
3.850
VAL325
3.920
MET328
3.621
PHE329
3.585
ARG331
3.034
SER332
3.653
ILE335
3.850
|
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| Ligand Name: Vidofludimus | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with a functional drug ligand | PDB:5Y1J | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEAFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKPSGHS345 DLLEARIRNS 355 GISDEYITPM365 FSFYKSIGEL375 KMTQEEYALL385 TAIVILSPDR395 QYIKDREAVE 405 KLQEPLLDVL415 QKLCKIHQPE425 NPQHFAKLLG435 RLTELRTFNH445 HHAEMLMSWR 455 VNDHKFTPLL465 QEIWDV
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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 .D5H or .D5H2 or .D5H3 or :3D5H;style chemicals stick;color identity;select .A:265 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:328 or .A:329 or .A:332 or .A:335 or .A:336 or .A:348 or .A:352 or .A:365 or .A:366 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET265
4.867
PHE284
4.093
LEU287
3.574
THR288
3.800
MET290
3.419
ALA291
3.915
HIS294
2.824
MET328
3.802
PHE329
3.986
SER332
3.063
ILE335
3.532
PHE336
3.944
|
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| Ligand Name: Turofexorate isopropyl | Ligand Info | |||||
| Structure Description | Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR) | PDB:3FLI | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
ELTPDQQTLL
257 HFIMDSYNKQ267 RMPQEITNKI277 LKEEFSAEEN287 FLILTEMATN297 HVQVLVEFTK 307 KLPGFQTLDH317 EDQIALLKGS327 AVEAMFLRSA337 EIFNKKLPSG347 HSDLLEERIR 357 NSGISDEYIT367 PMFSFYKSIG377 ELKMTQEEYA387 LLTAIVILSP397 DRQYIKDREA 407 VEKLQEPLLD417 VLQKLCKIHQ427 PENPQHFACL437 LGRLTELRTF447 NHHHAEMLMS 457 FTPLLCEIWD474 V
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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 .33Y or .33Y2 or .33Y3 or :333Y;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:366 or .A:369 or .A:370 or .A:373 or .A:454 or .A:465 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE273
3.494
THR274
3.348
ILE277
3.432
PHE288
4.082
LEU291
3.095
THR292
3.760
MET294
3.449
ALA295
3.113
HIS298
3.554
MET332
3.606
PHE333
3.961
ARG335
3.930
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GW4064 | Ligand Info | |||||
| Structure Description | FXR with SRC1 and GW4064 | PDB:3DCT | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [7] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFACL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLCEIWDVQ
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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 .064 or .0642 or .0643 or :3064;style chemicals stick;color identity;select .A:264 or .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG264
3.789
MET265
3.176
THR270
3.595
ILE273
4.671
PHE284
3.705
LEU287
3.413
THR288
3.473
MET290
2.856
ALA291
3.396
HIS294
3.050
VAL325
4.077
MET328
3.587
PHE329
3.349
ARG331
2.841
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GSK-8062 | Ligand Info | |||||
| Structure Description | FXR with SRC1 and GSK8062 | PDB:3DCU | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [7] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFACL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLCEIWDVQ
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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 .O62 or .O622 or .O623 or :3O62;style chemicals stick;color identity;select .A:264 or .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:454 or .A:461 or .A:465 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG264
4.100
MET265
3.112
THR270
3.738
ILE273
4.785
PHE284
3.676
LEU287
3.582
THR288
3.847
MET290
3.639
ALA291
3.813
HIS294
3.382
VAL325
4.326
MET328
3.441
PHE329
3.588
ARG331
2.456
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| Ligand Name: N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE | PDB:7TRB | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [8] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 IFSAEENFLI290 LTEMATNHVQ300 VLVEFTKKLP 310 GFQTLDHEDQ320 IALLKGSAVE330 AMFLRSAEIF340 NKKLPSGHSD350 LLEARIRNSG 360 ISDEYITPMF370 SFYKSIGELK380 MTQEEYALLT390 AIVILSPDRQ400 YIKDREAVEK 410 LQEPLLDVLQ420 KLCKIHQPEN430 PQHFACLLGR440 LTELRTFNHH450 HAEMLMSWRV 460 NDHKFTPLLC470 EIWDV
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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 .IUS or .IUS2 or .IUS3 or :3IUS;style chemicals stick;color identity;select .A:273 or .A:274 or .A:276 or .A:277 or .A:282 or .A:287 or .A:288 or .A:290 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:344 or .A:352 or .A:353 or .A:355 or .A:356 or .A:359 or .A:361 or .A:365 or .A:369 or .A:370 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458 or .A:464 or .A:465 or .A:469 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE273
4.709
THR274
3.775
LYS276
4.662
ILE277
2.639
PHE282
3.218
ASN287
2.252
PHE288
4.843
ILE290
3.626
LEU291
2.876
THR292
3.082
MET294
2.996
ALA295
3.191
HIS298
2.587
MET332
2.923
PHE333
3.349
ARG335
4.687
SER336
3.114
ILE339
3.108
PHE340
2.894
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|||||
| Ligand Name: Adamantanyl 4-(5-chloro-2-methylphenyl)piperazinyl ketone | Ligand Info | |||||
| Structure Description | Crystal structure of FXR in complex with agonist XJ034 | PDB:6ITM | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [9] |
| PDB Sequence |
ELTPDQQTLL
267 HFIMDSYNKQ277 RMPQEITNKI287 LKEAFSAEEN297 FLILTEMATN307 HVQVLVEFTK 317 KLPGFQTLDH327 EDQIALLKGS337 AVEAMFLRSA347 EIFNKKLPSG357 HSDLLEARIR 367 NSGISDEYIT377 PMFSFYKSIG387 ELKMTQEEYA397 LLTAIVILSP407 DRQYIKDREA 417 VEKLQEPLLD427 VLQKLCKIHQ437 PENPQHFACL447 LGRLTELRTF457 NHHHAEMLMS 467 WRHKFTPLLC480 EIWDV
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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 .AWL or .AWL2 or .AWL3 or :3AWL;style chemicals stick;color identity;select .A:298 or .A:301 or .A:302 or .A:304 or .A:305 or .A:308 or .A:342 or .A:343 or .A:345 or .A:346 or .A:349 or .A:362 or .A:366 or .A:371 or .A:375 or .A:379 or .A:383 or .A:461 or .A:464 or .A:475 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE298
3.700
LEU301
3.593
THR302
3.668
MET304
3.603
ALA305
4.114
HIS308
3.028
MET342
3.589
PHE343
3.721
ARG345
4.599
SER346
3.416
ILE349
3.455
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|||||
| Ligand Name: (8alpha,10alpha,13alpha,17beta)-17-[(4-Hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of human FXR in complex with MFA-1 and co-activator peptide | PDB:3BEJ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [10] |
| PDB Sequence |
LTPDQQTLLH
254 FIMDSYNKQR264 MPQEITNKIL274 KEEFSAEENF284 LILTEMATNH294 VQVLVEFTKK 304 LPGFQTLDHE314 DQIALLKGSA324 VEAMFLRSAE334 IFNKKGHSDL347 LEERIRNSGI 357 SDEYITPMFS367 FYKSIGELKM377 TQEEYALLTA387 IVILSPDRQY397 IKDREAVEKL 407 QEPLLDVLQK417 LCKIHQPENP427 QHFACLLGRL437 TELRTFNHHH447 AEMLMSWRVN 457 DHKFTPLLCE467 IWDV
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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 .MUF or .MUF2 or .MUF3 or :3MUF;style chemicals stick;color identity;select .A:264 or .A:265 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:336 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG264
4.616
MET265
3.486
PHE284
3.489
LEU287
3.526
THR288
2.540
MET290
3.604
ALA291
3.754
HIS294
3.797
MET328
3.128
PHE329
3.841
ARG331
2.932
SER332
3.398
ILE335
3.556
|
|||||
| Ligand Name: 2-{3,4-dimethoxy[(4-methylphenyl)sulfonyl]anilino}-N-(1-isopropyl-2-methylpropyl)acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0I | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNKFTPL468 LCEIWDV
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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 .0X0 or .0X02 or .0X03 or :30X0;style chemicals stick;color identity;select .A:269 or .A:274 or .A:277 or .A:282 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:329 or .A:332 or .A:333 or .A:336 or .A:339 or .A:340 or .A:344 or .A:352 or .A:356 or .A:361 or .A:366 or .A:369 or .A:370 or .A:373 or .A:454 or .A:458 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET269
3.951
THR274
4.104
ILE277
3.732
PHE282
4.290
ASN287
2.860
ILE290
3.769
LEU291
3.226
MET294
3.236
ALA295
3.932
HIS298
2.742
VAL329
4.077
MET332
3.606
PHE333
3.596
SER336
2.863
|
|||||
| Ligand Name: 4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}benzoic Acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0P | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
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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 .9LA or .9LA2 or .9LA3 or :39LA;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN267
4.492
ARG268
4.061
ILE273
3.621
THR274
3.572
ILE277
3.502
ASN287
3.886
ILE290
3.814
LEU291
3.688
MET294
3.637
ASN297
4.125
HIS298
3.232
MET332
3.619
PHE333
3.689
ARG335
3.161
|
|||||
| Ligand Name: 4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}-3-Fluorobenzoic Acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q14 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MM or .9MM2 or .9MM3 or :39MM;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.718
ARG268
4.789
ILE273
3.372
THR274
3.764
ILE277
3.463
ASN287
3.707
ILE290
3.778
LEU291
3.683
MET294
3.688
ALA295
4.373
ASN297
4.532
HIS298
3.370
MET332
3.569
PHE333
3.645
|
|||||
| Ligand Name: N-[2-[(3R)-5-bromo-2-oxo-1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-3H-indol-3-yl]ethyl]-N-ethylthiophene-2-sulfonamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1E | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRKFTPLLC470 EIWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9NG or .9NG2 or .9NG3 or :39NG;style chemicals stick;color identity;select .A:267 or .A:268 or .A:269 or .A:270 or .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:297 or .A:298 or .A:301 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:344 or .A:352 or .A:356 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:458 or .A:469 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
3.060
ARG268
3.164
MET269
3.399
PRO270
3.236
PHE288
4.271
LEU291
3.319
THR292
4.115
MET294
3.134
ALA295
3.791
ASN297
3.009
HIS298
3.626
VAL301
3.545
MET332
3.324
PHE333
4.204
ARG335
3.834
|
|||||
| Ligand Name: (2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-(2-Fluorophenyl)acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0V | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LS or .9LS2 or .9LS3 or :39LS;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.541
THR274
3.710
ILE277
3.340
ASN287
3.552
ILE290
3.781
LEU291
3.759
MET294
3.450
ALA295
4.351
HIS298
3.665
MET332
3.705
PHE333
3.634
ARG335
3.919
|
|||||
| Ligand Name: (2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-Phenylacetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1D | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9ND or .9ND2 or .9ND3 or :39ND;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.578
THR274
3.735
ILE277
3.357
ASN287
3.665
ILE290
3.791
LEU291
3.622
MET294
3.492
ALA295
4.275
HIS298
3.674
MET332
3.548
PHE333
3.728
ARG335
3.967
|
|||||
| Ligand Name: (2s)-2-Cyclohexyl-2-{5,6-Difluoro-2-[(R)-Methoxy(Phenyl)methyl]-1h-Benzimidazol-1-Yl}-N-(Trans-4-Hydroxycyclohexyl)acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q18 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MY or .9MY2 or .9MY3 or :39MY;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:366 or .A:369 or .A:373 or .A:454 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.504
THR274
3.715
ILE277
3.391
ASN287
3.645
ILE290
3.886
LEU291
3.955
MET294
3.735
ALA295
4.494
ASN297
4.925
HIS298
3.591
MET332
3.623
PHE333
3.677
ARG335
4.020
|
|||||
| Ligand Name: (2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexyl-N-(2-Methylphenyl)ethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide | PDB:3OMK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [12] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OMK or .OMK2 or .OMK3 or :3OMK;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.765
THR274
3.586
ILE277
3.540
ASN287
3.720
ILE290
3.814
LEU291
3.623
MET294
3.678
ALA295
4.059
HIS298
3.808
MET332
3.586
PHE333
3.637
ARG335
3.825
|
|||||
| Ligand Name: (2s)-2-[6-Chloro-2-(4-Chlorophenyl)-5-Fluoro-1h-Benzimidazol-1-Yl]-N-Cyclohexyl-2-[(2s)-Oxan-2-Yl]acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q13 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
SHMELTPDQQ
254 TLLHFIMDSY264 NKQRMPQEIT274 NKILKEAFSA284 EENFLILTEM294 ATNHVQVLVE 304 FTKKLPGFQT314 LDHEDQIALL324 KGSAVEAMFL334 RSAEIFNKKL344 PSGHSDLLEA 354 RIRNSGISDE364 YITPMFSFYK374 SIGELKMTQE384 EYALLTAIVI394 LSPDRQYIKD 404 REAVEKLQEP414 LLDVLQKLCK424 IHQPENPQHF434 ACLLGRLTEL444 RTFNHHHAEM 454 LMSWRVNDHK464 FTPLLCEIWD474 VQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MD or .9MD2 or .9MD3 or :39MD;style chemicals stick;color identity;select .A:273 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:348 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.736
ILE277
3.907
ASN287
3.785
ILE290
3.900
LEU291
3.592
MET294
3.346
ALA295
3.956
HIS298
3.400
MET332
3.687
PHE333
3.551
ARG335
3.539
SER336
3.469
ILE339
3.516
|
|||||
| Ligand Name: (2s)-2-{2-[4-(Benzenecarbonyl)phenyl]-1h-Benzimidazol-1-Yl}-N,2-Dicyclohexylacetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0O | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9L7 or .9L72 or .9L73 or :39L7;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:329 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
4.054
THR274
4.883
ILE277
3.525
ASN287
3.577
ILE290
3.914
LEU291
3.878
MET294
3.411
ALA295
4.152
HIS298
3.638
VAL329
4.258
MET332
3.566
PHE333
3.679
ARG335
3.976
SER336
3.420
|
|||||
| Ligand Name: (2s)-N,2-Dicyclohexyl-2-{5,6-Difluoro-2-[(R)-Methoxy(Phenyl)methyl]-1h-Benzimidazol-1-Yl}acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q15 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MP or .9MP2 or .9MP3 or :39MP;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.544
THR274
3.745
ILE277
3.382
ASN287
3.598
ILE290
4.019
LEU291
3.752
MET294
3.725
ALA295
4.017
HIS298
3.607
MET332
3.609
PHE333
3.627
ARG335
4.262
|
|||||
| Ligand Name: 1-Methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate | Ligand Info | |||||
| Structure Description | Complex Structure of FXR Ligand-binding domain with a tetrahydroazepinoindole compound | PDB:3L1B | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
SHGELTPDQQ
254 TLLHFIMDSY264 NKQSAEENFL289 ILTEMATNHV299 QVLVEFTKKL309 PGFQTLDHED 319 QIALLKGSAV329 EAMFLRSAEI339 FNKKLPSGHS349 DLLEERIRNS359 GISDEYITPM 369 FSFYKSIGEL379 KMTQEEYALL389 TAIVILSPDR399 QYIKDREAVE409 KLQEPLLDVL 419 QKLCKIHQPE429 NPQHFACLLG439 RLTELRTFNH449 HHAEMLMSWR459 VNDHKFTPLL 469 CEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .635 or .6352 or .6353 or :3635;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:343 or .A:344 or .A:345 or .A:352 or .A:356 or .A:361 or .A:369 or .A:370 or .A:373 or .A:451 or .A:458 or .A:465 or .A:469 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE288
3.428
LEU291
3.001
THR292
3.461
MET294
3.362
ALA295
3.178
HIS298
3.814
MET332
3.673
PHE333
3.718
ARG335
3.765
SER336
3.210
ILE339
3.483
PHE340
4.772
LYS343
3.444
|
|||||
| Ligand Name: 4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Methylbenzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid | PDB:3OLF | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [12] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLF or .OLF2 or .OLF3 or :3OLF;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.531
ARG268
4.332
ILE273
3.786
THR274
3.680
ILE277
3.553
ASN287
3.619
ILE290
3.695
LEU291
3.639
MET294
3.698
ALA295
3.844
ASN297
4.599
HIS298
3.300
MET332
3.643
|
|||||
| Ligand Name: 4-({5-Bromo-1'-[(2-Chlorophenyl)sulfonyl]-2-Oxospiro[indole-3,4'-Piperidin]-1(2h)-Yl}methyl)benzoic Acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0W | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LV or .9LV2 or .9LV3 or :39LV;style chemicals stick;color identity;select .A:267 or .A:268 or .A:269 or .A:270 or .A:291 or .A:292 or .A:294 or .A:295 or .A:297 or .A:298 or .A:301 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:369 or .A:373 or .A:451 or .A:454 or .A:458 or .A:469 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
2.884
ARG268
3.711
MET269
3.634
PRO270
3.276
LEU291
3.235
THR292
4.978
MET294
3.213
ALA295
3.681
ASN297
3.137
HIS298
3.563
VAL301
3.633
MET332
3.488
PHE333
3.324
|
|||||
| Ligand Name: Trans-4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)cyclohexyl Hydrogen Sulfate | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0U | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LP or .9LP2 or .9LP3 or :39LP;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:297 or .A:298 or .A:301 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
2.937
ARG268
3.049
ILE273
3.553
THR274
3.820
ILE277
3.485
ASN287
3.694
ILE290
3.766
LEU291
3.613
MET294
3.422
ASN297
3.879
HIS298
3.049
VAL301
4.920
MET332
3.617
PHE333
3.669
|
|||||
| Ligand Name: N,1-Dibenzyl-6-[(2-Fluorophenyl)sulfonyl]-4,5,6,7-Tetrahydro-1h-Pyrrolo[2,3-C]pyridine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0R | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWHKFTPLLC470 EIWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LG or .9LG2 or .9LG3 or :39LG;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:344 or .A:349 or .A:352 or .A:353 or .A:356 or .A:361 or .A:369 or .A:370 or .A:373 or .A:451 or .A:454 or .A:469 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE288
3.434
LEU291
3.506
THR292
3.093
MET294
3.596
ALA295
3.412
HIS298
3.513
MET332
2.942
PHE333
4.477
ARG335
4.225
SER336
3.188
ILE339
3.753
PHE340
3.709
LEU344
4.323
|
|||||
| Ligand Name: 3-(2-Chlorophenyl)-N-[(1r)-1-(Naphthalen-2-Yl)ethyl]-5-(Propan-2-Yl)-1,2-Oxazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1I | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 HSDLLEARIR 357 NSGISDEYIT367 PMFSFYKSIG377 ELKMTQEEYA387 LLTAIVILSP397 DRQYIKDREA 407 VEKLQEPLLD417 VLQKLCKIHQ427 PENPQHFACL437 LGRLTELRTF447 NHHHAEMLMS 457 WRVNDHKFTP467 LLCEIWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9O1 or .9O12 or .9O13 or :39O1;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:349 or .A:352 or .A:353 or .A:356 or .A:361 or .A:369 or .A:370 or .A:373 or .A:451 or .A:454 or .A:458 or .A:469 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE288
3.885
LEU291
3.319
THR292
3.927
MET294
3.452
ALA295
3.534
HIS298
3.738
MET332
3.569
PHE333
3.568
ARG335
4.928
SER336
2.811
ILE339
3.484
PHE340
3.603
SER349
4.971
|
|||||
| Ligand Name: (2s)-N,2-Dicyclohexyl-2-[2-(2,4-Dimethoxyphenyl)-1h-Benzimidazol-1-Yl]acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q19 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9N1 or .9N12 or .9N13 or :39N1;style chemicals stick;color identity;select .A:273 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
4.190
ILE277
3.867
ASN287
3.601
ILE290
3.865
LEU291
3.714
MET294
3.562
ALA295
3.957
HIS298
3.674
MET332
3.669
PHE333
3.699
ARG335
4.281
SER336
3.059
ILE339
3.814
|
|||||
| Ligand Name: (2e)-N-Cyclohexyl-N-(Cyclohexylcarbamoyl)-3-(4-Fluorophenyl)prop-2-Enamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1G | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 EITNKILKEA281 FSAEENFLIL291 TEMATNHVQV301 LVEFTKKLPG 311 FQTLDHEDQI321 ALLKGSAVEA331 MFLRSAEIFN341 KKLPSGHSDL351 LEARIRNSGI 361 SDEYITPMFS371 FYKSIGELKM381 TQEEYALLTA391 IVILSPDRQY401 IKDREAVEKL 411 QEPLLDVLQK421 LCKIHQPENP431 QHFACLLGRL441 TELRTFNHHH451 AEMLMSWRVN 461 DHKFTPLLCE471 IWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9NM or .9NM2 or .9NM3 or :39NM;style chemicals stick;color identity;select .A:273 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:349 or .A:352 or .A:353 or .A:356 or .A:361 or .A:369 or .A:370 or .A:373 or .A:451 or .A:454 or .A:458 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
4.128
LEU291
3.452
MET294
3.668
ALA295
3.751
HIS298
3.685
MET332
3.386
PHE333
3.886
ARG335
4.220
SER336
3.272
ILE339
3.804
PHE340
3.459
SER349
4.256
|
|||||
| Ligand Name: (2s)-2-Cyclohexyl-2-[2-(2,4-Dimethoxyphenyl)-1h-Benzimidazol-1-Yl]-N-(2,6-Dimethylphenyl)acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1A | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9N4 or .9N42 or .9N43 or :39N4;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.885
THR274
4.941
ILE277
3.818
ASN287
3.518
ILE290
3.752
LEU291
3.673
MET294
3.536
ALA295
3.895
HIS298
3.766
MET332
3.646
PHE333
3.564
ARG335
4.214
SER336
3.072
|
|||||
| Ligand Name: (2s)-2-[2-(4-Chlorophenyl)-1h-Benzimidazol-1-Yl]-N,2-Dicyclohexylethanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide | PDB:3OKI | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [14] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OKI or .OKI2 or .OKI3 or :3OKI;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.612
THR274
4.997
ILE277
3.569
ASN287
3.756
ILE290
4.140
LEU291
3.915
MET294
3.617
ALA295
4.297
HIS298
3.595
MET332
3.450
PHE333
3.741
ARG335
3.795
|
|||||
| Ligand Name: (2s)-2-{2-[(4-Chloro-2-Methylphenoxy)methyl]-6-Fluoro-1h-Benzimidazol-1-Yl}-N,2-Dicyclohexylacetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q16 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MS or .9MS2 or .9MS3 or :39MS;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.372
THR274
3.738
ILE277
3.670
ASN287
3.615
ILE290
3.751
LEU291
3.645
MET294
3.617
ALA295
4.025
HIS298
3.647
MET332
3.618
PHE333
3.410
ARG335
4.284
SER336
3.390
|
|||||
| Ligand Name: (2s)-N,2-Dicyclohexyl-2-[2-(5-Phenylthiophen-2-Yl)-1h-Benzimidazol-1-Yl]acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0J | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9KV or .9KV2 or .9KV3 or :39KV;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
4.083
THR274
4.682
ILE277
3.709
ASN287
3.733
ILE290
3.987
LEU291
3.908
MET294
3.444
ALA295
4.216
HIS298
3.548
MET332
4.422
PHE333
3.596
ARG335
3.796
SER336
3.369
|
|||||
| Ligand Name: 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q12 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MA or .9MA2 or .9MA3 or :39MA;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:336 or .A:356 or .A:361 or .A:366 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458 or .A:466 or .A:469 or .A:470 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE288
3.466
LEU291
3.343
THR292
3.627
MET294
3.851
ALA295
3.275
HIS298
3.485
MET332
3.323
PHE333
3.548
SER336
3.493
ILE356
4.047
ILE361
3.839
|
|||||
| Ligand Name: 4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Fluorobenzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic acid | PDB:3OMM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OMM or .OMM2 or .OMM3 or :3OMM;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.567
ARG268
3.995
ILE273
3.242
THR274
3.549
ILE277
3.787
ASN287
3.786
ILE290
3.876
LEU291
3.605
MET294
3.317
ALA295
3.810
ASN297
4.490
HIS298
3.468
MET332
2.961
PHE333
3.667
|
|||||
| Ligand Name: 4-({5-Bromo-2-Oxo-1'-[(Thiophen-2-Yl)sulfonyl]spiro[indole-3,4'-Piperidin]-1(2h)-Yl}methyl)benzoic Acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q17 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [11] |
| PDB Sequence |
HMELTPDQQT
255 LLHFIMDSYN265 KQRMPQEITN275 KILKEAFSAE285 ENFLILTEMA295 TNHVQVLVEF 305 TKKLPGFQTL315 DHEDQIALLK325 GSAVEAMFLR335 SAEIFNKKLP345 SGHSDLLEAR 355 IRNSGISDEY365 ITPMFSFYKS375 IGELKMTQEE385 YALLTAIVIL395 SPDRQYIKDR 405 EAVEKLQEPL415 LDVLQKLCKI425 HQPENPQHFA435 CLLGRLTELR445 TFNHHHAEML 455 MSHKFTPLLC470 EIWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9MV or .9MV2 or .9MV3 or :39MV;style chemicals stick;color identity;select .A:268 or .A:269 or .A:270 or .A:273 or .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:297 or .A:298 or .A:301 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:344 or .A:352 or .A:356 or .A:361 or .A:365 or .A:369 or .A:373 or .A:451 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG268
3.282
MET269
3.424
PRO270
3.152
ILE273
4.540
PHE288
4.623
LEU291
3.515
THR292
4.269
MET294
3.107
ALA295
3.896
ASN297
3.346
HIS298
3.647
VAL301
4.043
MET332
3.266
PHE333
4.108
|
|||||
| Ligand Name: 2-Phenyl-N-(Propan-2-Yl)-6-[(Thiophen-2-Yl)sulfonyl]-4,5,6,7-Tetrahydro-1h-Pyrrolo[2,3-C]pyridine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0T | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLH 463 KFTPLLCEIW473 DV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LM or .9LM2 or .9LM3 or :39LM;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:465 or .A:469 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE288
3.440
LEU291
3.612
THR292
2.972
MET294
3.394
ALA295
3.398
HIS298
4.074
MET332
3.442
PHE333
4.967
ARG335
3.688
SER336
2.797
ILE339
3.580
|
|||||
| Ligand Name: (2s)-N,2-Dicyclohexyl-2-{2-[4-(1h-Tetrazol-5-Yl)phenyl]-1h-Benzimidazol-1-Yl}acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1H | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9NP or .9NP2 or .9NP3 or :39NP;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
4.024
THR274
4.707
ILE277
3.667
ASN287
3.614
ILE290
3.845
LEU291
3.666
MET294
3.359
ALA295
4.342
HIS298
3.650
MET332
3.728
PHE333
3.656
ARG335
3.867
SER336
3.341
|
|||||
| Ligand Name: (2s)-N,2-Dicyclohexyl-2-{5,6-Difluoro-2-[6-(1h-Pyrazol-1-Yl)pyridin-3-Yl]-1h-Benzimidazol-1-Yl}acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0Y | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LY or .9LY2 or .9LY3 or :39LY;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.427
THR274
3.612
ILE277
3.423
ASN287
3.517
ILE290
3.718
LEU291
3.606
MET294
3.351
ALA295
4.108
HIS298
3.672
MET332
3.349
PHE333
3.407
ARG335
3.950
SER336
3.376
|
|||||
| Ligand Name: 5-{[(3beta,5beta,14beta,17alpha)-3-Hydroxy-24-Oxocholan-24-Yl]amino}benzene-1,3-Dicarboxylic Acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0M | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWKFTPLLCE471 IWD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9L1 or .9L12 or .9L13 or :39L1;style chemicals stick;color identity;select .A:267 or .A:268 or .A:269 or .A:274 or .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:344 or .A:352 or .A:356 or .A:361 or .A:365 or .A:369 or .A:373 or .A:451 or .A:454 or .A:465 or .A:469 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.291
ARG268
3.738
MET269
3.342
THR274
3.334
PHE288
3.648
LEU291
3.693
THR292
2.980
MET294
3.468
ALA295
4.315
MET332
3.341
PHE333
4.110
ARG335
3.206
SER336
3.922
ILE339
3.395
|
|||||
| Ligand Name: N,N-Dicyclohexyl-3-(2,4-Dichlorophenyl)-5-Methyl-1,2-Oxazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q11 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPNPQHFACL437 LGRLTELRTF447 NHHHAEMLMS 457 HKFTPLLCEI472 W
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9M7 or .9M72 or .9M73 or :39M7;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:329 or .A:332 or .A:333 or .A:336 or .A:352 or .A:356 or .A:361 or .A:365 or .A:366 or .A:369 or .A:373 or .A:451 or .A:454 or .A:465 or .A:469 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE288
3.664
LEU291
3.639
THR292
3.665
MET294
3.629
ALA295
3.299
HIS298
3.764
VAL329
3.935
MET332
3.348
PHE333
3.295
SER336
3.397
LEU352
3.391
|
|||||
| Ligand Name: N-[3-(Acetylamino)phenyl]-4-Chloro-N-[(1s)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]benzamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q10 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIW
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9M4 or .9M42 or .9M43 or :39M4;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:299 or .A:328 or .A:329 or .A:332 or .A:333 or .A:336 or .A:352 or .A:356 or .A:361 or .A:365 or .A:366 or .A:369 or .A:373 or .A:447 or .A:450 or .A:451 or .A:454 or .A:455 or .A:458 or .A:464 or .A:466 or .A:469 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE288
3.301
LEU291
3.608
THR292
3.362
MET294
3.884
ALA295
3.186
HIS298
3.602
VAL299
4.034
ALA328
3.929
VAL329
4.215
MET332
3.309
PHE333
3.281
SER336
3.480
LEU352
4.041
ILE356
3.570
ILE361
3.628
|
|||||
| Ligand Name: 6-(4-{[3-(3,5-Dichloropyridin-4-Yl)-5-(1-Methylethyl)isoxazol-4-Yl]methoxy}-2-Methylphenyl)-1-Methyl-1h-Indole-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Identification of an N-oxide pyridine GW4064 analogue as a potent FXR agonist | PDB:3FXV | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [15] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKHSDL351 LEARIRNSGI 361 SDEYITPMFS371 FYKSIGELKM381 TQEEYALLTA391 IVILSPDRQY401 IKDREAVEKL 411 QEPLLDVLQK421 LCKIHQPENP431 QHFACLLGRL441 TELRTFNHHH451 AEMLMSWRVH 463 KFTPLLCEIW473 DV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .643 or .6432 or .6433 or :3643;style chemicals stick;color identity;select .A:268 or .A:269 or .A:274 or .A:277 or .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:329 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:352 or .A:356 or .A:361 or .A:365 or .A:369 or .A:373 or .A:451 or .A:454 or .A:465 or .A:469 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG268
4.655
MET269
3.231
THR274
4.734
ILE277
4.156
PHE288
3.535
LEU291
3.585
THR292
3.943
MET294
3.241
ALA295
3.609
HIS298
4.468
VAL329
4.776
MET332
3.521
PHE333
3.364
ARG335
2.889
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0Z | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9M1 or .9M12 or .9M13 or :39M1;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.267
THR274
3.719
ILE277
3.491
PHE288
4.158
LEU291
3.220
THR292
3.771
MET294
3.430
ALA295
3.194
HIS298
3.896
MET332
3.568
PHE333
3.936
ARG335
3.788
|
|||||
| Ligand Name: 4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3,5-Difluorobenzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoic acid | PDB:3OOK | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [12] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OOK or .OOK2 or .OOK3 or :3OOK;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.219
ARG268
4.101
ILE273
3.449
THR274
3.792
ILE277
3.651
ASN287
3.659
ILE290
3.781
LEU291
3.395
MET294
3.559
ALA295
3.668
ASN297
4.255
HIS298
3.189
MET332
3.435
PHE333
3.801
|
|||||
| Ligand Name: 4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid | PDB:3OOF | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [12] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OOF or .OOF2 or .OOF3 or :3OOF;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.517
ARG268
3.931
ILE273
3.401
THR274
3.609
ILE277
3.249
ASN287
3.618
ILE290
3.928
LEU291
3.535
MET294
3.356
ASN297
3.965
HIS298
3.890
MET332
3.679
PHE333
3.639
|
|||||
| Ligand Name: (2s)-2-Cyclohexyl-2-[2-(2,6-Dimethoxypyridin-3-Yl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-N-(Trans-4-Hydroxycyclohexyl)acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1C | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
ELTPDQQTLL
257 HFIMDSYNKQ267 RMPQEITNKI277 LKEAFSAEEN287 FLILTEMATN297 HVQVLVEFTK 307 KLPGFQTLDH317 EDQIALLKGS327 AVEAMFLRSA337 EIFNKKLPSG347 HSDLLEARIR 357 NSGISDEYIT367 PMFSFYKSIG377 ELKMTQEEYA387 LLTAIVILSP397 DRQYIKDREA 407 VEKLQEPLLD417 VLQKLCKIHQ427 PENPQHFACL437 LGRLTELRTF447 NHHHAEMLMS 457 WRVNDHKFTP467 LLCEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9NA or .9NA2 or .9NA3 or :39NA;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.212
THR274
4.020
ILE277
3.662
ASN287
3.328
ILE290
4.209
LEU291
3.817
MET294
3.507
ALA295
4.895
ASN297
4.703
HIS298
3.819
MET332
3.706
PHE333
3.568
ARG335
3.920
|
|||||
| Ligand Name: 4-{[(2s)-2-Cyclohexyl-2-{5,6-Difluoro-2-[4-(1,3-Thiazol-2-Yl)phenyl]-1h-Benzimidazol-1-Yl}acetyl]amino}benzoic Acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1B | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9N7 or .9N72 or .9N73 or :39N7;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458 or .A:473; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.264
ARG268
3.788
ILE273
3.679
THR274
3.904
ILE277
3.416
ASN287
3.415
ILE290
3.854
LEU291
3.755
MET294
3.397
ASN297
4.071
HIS298
3.423
MET332
3.531
PHE333
3.418
ARG335
3.089
|
|||||
| Ligand Name: Trans-4-({(2s)-2-Cyclohexyl-2-[2-(2,6-Dimethoxypyridin-3-Yl)-5-Fluoro-1h-Benzimidazol-1-Yl]acetyl}amino)cyclohexane-1-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q1F | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9NJ or .9NJ2 or .9NJ3 or :39NJ;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.532
ARG268
3.957
ILE273
3.654
THR274
4.729
ILE277
3.688
ASN287
3.568
ILE290
3.825
LEU291
3.795
MET294
3.417
ASN297
4.433
HIS298
3.305
MET332
3.474
PHE333
3.638
ARG335
3.105
|
|||||
| Ligand Name: (S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)benzoic acid | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0N | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9L4 or .9L42 or .9L43 or :39L4;style chemicals stick;color identity;select .A:267 or .A:268 or .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:297 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.436
ARG268
4.171
ILE273
3.564
THR274
4.015
ILE277
3.557
ASN287
3.628
ILE290
3.868
LEU291
3.606
MET294
3.373
ALA295
3.683
ASN297
4.696
HIS298
3.276
MET332
3.636
PHE333
3.681
|
|||||
| Ligand Name: (2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-N-(2-Cyanophenyl)-2-Cyclohexylacetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0S | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SWRVNDHKFT466 PLLCEIWDVQ476
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LJ or .9LJ2 or .9LJ3 or :39LJ;style chemicals stick;color identity;select .A:273 or .A:274 or .A:277 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:454 or .A:455 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.620
THR274
3.783
ILE277
3.495
ASN287
3.506
ILE290
3.799
LEU291
3.240
MET294
3.330
ALA295
3.484
HIS298
3.756
MET332
3.079
PHE333
3.601
ARG335
3.910
|
|||||
| Ligand Name: (2s)-N,2-Dicyclohexyl-2-{2-[4-(Hydroxymethyl)phenyl]-1h-Benzimidazol-1-Yl}acetamide | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0L | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [11] |
| PDB Sequence |
ELTPDQQTLL
257 HFIDSYNKQR268 PQEITNKILK279 EAFSAEENFL289 ILTEATNHVQ300 VLVEFTKKLP 310 GFQTLDHEDQ320 IALLKGSAVE330 AFLRSAEIFN341 KKLPSGHSDL351 LEARIRNSGI 361 SDEYITPFSF372 YKSIGELKTQ383 EEYALLTAIV393 ILSPDRQYIK403 DREAVEKLQE 413 PLLDVLQKLC423 KIHQPENPQH433 FACLLGRLTE443 LRTFNHHHAE453 LSWRVNDHKF 465 TPLLCEIWDV475 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9KY or .9KY2 or .9KY3 or :39KY;style chemicals stick;color identity;select .A:273 or .A:277 or .A:287 or .A:290 or .A:291 or .A:295 or .A:298 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:373 or .A:451 or .A:455 or .A:458; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE273
3.778
ILE277
4.210
ASN287
3.411
ILE290
3.868
LEU291
3.924
ALA295
4.155
HIS298
3.522
PHE333
3.482
ARG335
3.924
SER336
3.347
ILE339
3.739
|
|||||
| Ligand Name: 2-(4-Chlorophenyl)-1-[(1s)-1-Cyclohexyl-2-(Cyclohexylamino)-2-Oxoethyl]-1h-Benzimidazole-6-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR in complex with 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid | PDB:3OKH | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [14] |
| PDB Sequence |
ELTPDQQTLL
257 HFIMDSYNKQ267 RMPQEITNKI277 LKEAFSAEEN287 FLILTEMATN297 HVQVLVEFTK 307 KLPGFQTLDH317 EDQIALLKGS327 AVEAMFLRSA337 EIFNKKLPSG347 HSDLLEARIR 357 NSGISDEYIT367 PMFSFYKSIG377 ELKMTQEEYA387 LLTAIVILSP397 DRYIKDREAV 408 EKLQEPLLDV418 LQKLCKIHQP428 ENPQHFACLL438 GRLTELRTFN448 HHHAEMLMSW 458 RVNDHKFTPL468 LCEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OKH or .OKH2 or .OKH3 or :3OKH;style chemicals stick;color identity;select .A:267 or .A:268 or .A:269 or .A:271 or .A:274 or .A:275 or .A:277 or .A:278 or .A:287 or .A:290 or .A:291 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:342 or .A:344 or .A:348 or .A:349 or .A:351 or .A:352 or .A:355 or .A:356 or .A:359 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:458; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
3.992
ARG268
4.089
MET269
3.395
GLN271
4.725
THR274
3.672
ASN275
3.251
ILE277
3.500
LEU278
3.762
ASN287
3.851
ILE290
3.646
LEU291
3.622
MET294
3.430
ALA295
4.276
HIS298
3.451
MET332
3.759
PHE333
3.386
ARG335
2.170
SER336
3.291
|
|||||
| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0L | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [11] |
| PDB Sequence |
ELTPDQQTLL
257 HFIDSYNKQR268 PQEITNKILK279 EAFSAEENFL289 ILTEATNHVQ300 VLVEFTKKLP 310 GFQTLDHEDQ320 IALLKGSAVE330 AFLRSAEIFN341 KKLPSGHSDL351 LEARIRNSGI 361 SDEYITPFSF372 YKSIGELKTQ383 EEYALLTAIV393 ILSPDRQYIK403 DREAVEKLQE 413 PLLDVLQKLC423 KIHQPENPQH433 FACLLGRLTE443 LRTFNHHHAE453 LSWRVNDHKF 465 TPLLCEIWDV475 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:248 or .A:249 or .A:257 or .A:258 or .A:259 or .A:260 or .A:262 or .A:263 or .A:264 or .A:265 or .A:267 or .A:268 or .A:270 or .A:271 or .A:272 or .A:273 or .A:276 or .A:290 or .A:291 or .A:292 or .A:293 or .A:295 or .A:296 or .A:297 or .A:298 or .A:327 or .A:328 or .A:329 or .A:330 or .A:331 or .A:333 or .A:334 or .A:335 or .A:336 or .A:356 or .A:361 or .A:365 or .A:366 or .A:367 or .A:368 or .A:370 or .A:371 or .A:372 or .A:373 or .A:376 or .A:379 or .A:380 or .A:382 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:389 or .A:421 or .A:424 or .A:425 or .A:433 or .A:437 or .A:447 or .A:450 or .A:451 or .A:452 or .A:453 or .A:455 or .A:457 or .A:458 or .A:463 or .A:465 or .A:473 or .A:475 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU248
1.361
LEU249
3.984
LEU257
2.926
HIS258
3.421
PHE259
3.338
ILE260
1.349
ASP262
1.352
SER263
3.348
TYR264
3.352
ASN265
3.084
GLN267
3.483
ARG268
1.344
PRO270
1.369
GLN271
3.005
GLU272
2.865
ILE273
3.289
LYS276
3.815
ILE290
2.889
LEU291
3.213
THR292
3.454
GLU293
1.343
ALA295
1.349
THR296
3.390
ASN297
3.462
HIS298
2.918
SER327
4.830
ALA328
3.146
VAL329
3.281
GLU330
3.243
ALA331
1.314
PHE333
1.356
LEU334
3.316
ARG335
3.262
SER336
2.926
ILE356
4.487
ILE361
3.603
TYR365
3.223
ILE366
3.350
THR367
3.248
PRO368
1.348
PHE370
1.347
SER371
3.332
PHE372
3.426
TYR373
3.047
ILE376
3.964
LEU379
3.281
LYS380
1.343
THR382
1.347
GLN383
3.642
GLU384
3.657
GLU385
3.402
TYR386
3.565
ALA387
3.860
LEU389
3.640
LYS421
3.411
LYS424
3.569
ILE425
3.536
HIS433
4.751
LEU437
3.593
PHE447
3.586
HIS450
2.994
HIS451
3.046
ALA452
3.123
GLU453
1.360
LEU455
1.350
SER457
1.350
TRP458
3.344
HIS463
3.133
PHE465
4.019
TRP473
3.569
VAL475
3.782
GLN476
4.083
|
|||||
| Ligand Name: Ethyl 4-({2-Phenyl-5-[(Thiophen-2-Yl)sulfonyl]-4,5,6,7-Tetrahydro-2h-Pyrazolo[4,3-C]pyridine-3-Carbonyl}amino)benzoate | Ligand Info | |||||
| Structure Description | Ligand binding to FARNESOID-X-RECEPTOR | PDB:5Q0Q | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [11] |
| PDB Sequence |
MELTPDQQTL
256 LHFIMDSYNK266 QRMPQEITNK276 ILKEAFSAEE286 NFLILTEMAT296 NHVQVLVEFT 306 KKLPGFQTLD316 HEDQIALLKG326 SAVEAMFLRS336 AEIFNKKLPS346 GHSDLLEARI 356 RNSGISDEYI366 TPMFSFYKSI376 GELKMTQEEY386 ALLTAIVILS396 PDRQYIKDRE 406 AVEKLQEPLL416 DVLQKLCKIH426 QPENPQHFAC436 LLGRLTELRT446 FNHHHAEMLM 456 SFTPLLCEIW473 D
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9LD or .9LD2 or .9LD3 or :39LD;style chemicals stick;color identity;select .A:267 or .A:268 or .A:269 or .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:297 or .A:298 or .A:301 or .A:332 or .A:333 or .A:335 or .A:336 or .A:339 or .A:340 or .A:352 or .A:356 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:465 or .A:469 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN267
4.006
ARG268
3.770
MET269
3.578
PHE288
3.749
LEU291
3.566
THR292
3.161
MET294
3.164
ALA295
3.239
ASN297
3.199
HIS298
3.655
VAL301
3.705
MET332
3.371
PHE333
4.251
ARG335
3.472
|
|||||
| Ligand Name: 4-({2-[(4-Tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid | Ligand Info | |||||
| Structure Description | FXR with DM175 and NCoA-2 peptide | PDB:4QE8 | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [16] |
| PDB Sequence |
MELTPDQQTL
252 LHFIMDSYNK262 QRMPQEITNK272 ILKEEFSAEE282 NFLILTEMAT292 NHVQVLVEFT 302 KKLPGFQTLD312 HEDQIALLKG322 SAVEAMFLRS332 AEIFNKKLGH344 SDLLEERIRN 354 SGISDEYITP364 MFSFYKSIGE374 LKMTQEEYAL384 LTAIVILSPD394 RQYIKDREAV 404 EKLQEPLLDV414 LQKLCKIHQP424 ENPQHFACLL434 GRLTELRTFN444 HHHAEMLMSW 454 RKFTPLLCEI468 WDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .31D or .31D2 or .31D3 or :331D;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:293 or .A:294 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:355 or .A:356 or .A:357 or .A:365 or .A:369 or .A:450 or .A:451 or .A:453 or .A:454 or .A:455 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE284
3.228
LEU287
3.719
THR288
3.538
MET290
3.383
ALA291
3.819
ASN293
4.450
HIS294
3.729
MET328
2.519
PHE329
4.103
ARG331
2.966
SER332
3.617
ILE335
4.730
SER355
4.385
|
|||||
| Ligand Name: Methyl 3-{3-[(Cyclohexylcarbonyl){[4'-(Dimethylamino)biphenyl-4-Yl]methyl}amino]phenyl}acrylate | Ligand Info | |||||
| Structure Description | A Chemical, Genetic, and Structural Analysis of the nuclear bile acid receptor FXR | PDB:1OSH | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [17] |
| PDB Sequence |
SHGELTPDQQ
254 TLLHFIMDSY264 NKQRMPENFL289 ILTEMATNHV299 QVLVEFTKKL309 PGFQTLDHED 319 QIALLKGSAV329 EAMFLRSAEI339 FNKKLPSGHS349 DLLEERIRNS359 GISDEYITPM 369 FSFYKSIGEL379 KMTQEEYALL389 TAIVILSPDR399 QYIKDREAVE409 KLQEPLLDVL 419 QKLCKIHQPE429 NPQHFACLLG439 RLTELRTFNH449 HHAEMLMSWR459 VNDHKFTPLL 469 CEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FEX or .FEX2 or .FEX3 or :3FEX;style chemicals stick;color identity;select .A:269 or .A:287 or .A:288 or .A:290 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:336 or .A:339 or .A:340 or .A:344 or .A:352 or .A:353 or .A:355 or .A:356 or .A:359 or .A:361 or .A:365 or .A:369 or .A:370 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458 or .A:465 or .A:469 or .A:473; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET269
3.710
ASN287
3.094
PHE288
3.500
ILE290
3.838
LEU291
3.105
THR292
3.628
MET294
3.543
ALA295
3.547
HIS298
2.983
MET332
4.172
PHE333
4.625
SER336
3.146
ILE339
3.653
PHE340
3.255
LEU344
4.064
LEU352
3.522
|
|||||
| Ligand Name: 3-(6-{[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid | Ligand Info | |||||
| Structure Description | FXR with SRC1 and GSK826 | PDB:3HC5 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [18] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFACL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLCEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82X or .82X2 or .82X3 or :382X;style chemicals stick;color identity;select .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.799
THR270
3.603
ILE273
3.746
PHE284
3.976
LEU287
3.476
THR288
3.689
MET290
3.473
ALA291
3.362
HIS294
3.530
VAL325
4.346
MET328
3.413
PHE329
3.451
ARG331
2.781
SER332
3.950
ILE335
3.975
|
|||||
| Ligand Name: 5-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2-Oxazol-4-Yl]methoxy}phenyl)-1h-Indole-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | FXR with SRC1 and GSK2034 | PDB:3RVF | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [19] |
| PDB Sequence |
LTPDQQTLLH
254 FIMDSYNKQR264 MPQEITNKIL274 KEEFSAEENF284 LILTEMATNH294 VQVLVEFTKK 304 LPGFQTLDHE314 DQIALLKGSA324 VEAMFLRSAE334 IFNKKLPSGH344 SDLLEERIRN 354 SGISDEYITP364 MFSFYKSIGE374 LKMTQEEYAL384 LTAIVILSPD394 RQYIKDREAV 404 EKLQEPLLDV414 LQKLCKIHQP424 ENPQHFACLL434 GRLTELRTFN444 HHHAEMLMSW 454 RVNDHKFTPL464 LCEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .034 or .0342 or .0343 or :3034;style chemicals stick;color identity;select .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.551
THR270
3.731
ILE273
3.869
PHE284
4.082
LEU287
3.532
THR288
3.645
MET290
3.732
ALA291
3.413
HIS294
4.161
VAL325
4.415
MET328
3.581
PHE329
3.608
ARG331
3.207
SER332
3.736
ILE335
3.825
|
|||||
| Ligand Name: 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid | Ligand Info | |||||
| Structure Description | FXR with SRC1 and GSK088 | PDB:3HC6 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [18] |
| PDB Sequence |
TELTPDQQTL
252 LHFIMDSYNK262 QRMPQEITNK272 ILKEEFSAEE282 NFLILTEMAT292 NHVQVLVEFT 302 KKLPGFQTLD312 HEDQIALLKG322 SAVEAMFLRS332 AEIFNKKLPS342 GHSDLLEERI 352 RNSGISDEYI362 TPMFSFYKSI372 GELKMTQEEY382 ALLTAIVILS392 PDRQYIKDRE 402 AVEKLQEPLL412 DVLQKLCKIH422 QPENPQHFAE432 LLGRLTELRT442 FNHHHAEMLM 452 SWRVNDHKFT462 PLLEEIWDVQ472
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .088 or .0882 or .0883 or :3088;style chemicals stick;color identity;select .A:263 or .A:264 or .A:265 or .A:270 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:297 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN263
4.837
ARG264
4.367
MET265
3.370
THR270
3.523
PHE284
3.915
LEU287
3.365
THR288
3.639
MET290
3.687
ALA291
3.642
HIS294
3.198
VAL297
4.593
VAL325
4.361
MET328
3.405
PHE329
3.788
ARG331
2.610
|
|||||
| Ligand Name: Dehydro nimodipine | Ligand Info | |||||
| Structure Description | A ligand M binding to FXR | PDB:5YXL | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [20] |
| PDB Sequence |
TPDQQTLLHF
12 IMDSYNKQRM22 PQEITNKILK32 EEFSAEENFL42 ILTEMATNHV52 QVLVEFTKKL 62 PGFQTLDHED72 QIALLKGSAV82 EAMFLRSAEI92 FNKSDLLEER108 IRNSGISDEY 118 ITPMFSFYKS128 IGELKMTQEE138 YALLTAIVIL148 SPDRQYIKDR158 EAVEKLQEPL 168 LDVLQKLCKI178 HQPENPQHFA188 CLLGRLTELR198 TFNHHHAEML208 MSWRVNDHKF 218 TPLLCEIWDV228
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NIW or .NIW2 or .NIW3 or :3NIW;style chemicals stick;color identity;select .A:41 or .A:44 or .A:45 or .A:47 or .A:48 or .A:51 or .A:82 or .A:85 or .A:86 or .A:89 or .A:114 or .A:118 or .A:119 or .A:122 or .A:126 or .A:200 or .A:203 or .A:204 or .A:207 or .A:208 or .A:213 or .A:218 or .A:226; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE41
3.339
LEU44
3.812
THR45
3.286
MET47
4.241
ALA48
4.665
HIS51
3.618
VAL82
3.737
MET85
3.584
PHE86
3.606
SER89
3.630
ILE114
3.129
TYR118
2.821
|
|||||
| Ligand Name: 6-(4-{[3-(2,6-Dichlorophenyl)-5-(1-Methylethyl)isoxazol-4-Yl]methoxy}phenyl)quinoline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | FXR bound to a quinolinecarboxylic acid | PDB:3P89 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [21] |
| PDB Sequence |
PDQQTLLHFI
256 MDSYNKQRMP266 QEITNKILKE276 EFSAEENFLI286 LTEMATNHVQ296 VLVEFTKKLP 306 GFQTLDHEDQ316 IALLKGSAVE326 AMFLRSAEIF336 NKKLPSGHSD346 LLEERIRNSG 356 ISDEYITPMF366 SFYKSIGELK376 MTQEEYALLT386 AIVILSPDRQ396 YDREAVEKLQ 408 EPLLDVLQKL418 CKIHQPENPQ428 HFAELLGRLT438 ELRTFNHHHA448 EMLMSWRVND 458 HKFTPLLEEI468 WDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .89P or .89P2 or .89P3 or :389P;style chemicals stick;color identity;select .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:340 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.284
THR270
3.344
ILE273
4.165
PHE284
3.544
LEU287
3.550
THR288
3.529
MET290
3.960
ALA291
3.657
HIS294
3.707
VAL325
4.653
MET328
3.631
PHE329
3.350
ARG331
2.849
SER332
3.819
|
|||||
| Ligand Name: (1s,2s,3z,5s,8z)-5-Hydroxy-5,9-Dimethyl-2-(Propan-2-Yl)cyclodeca-3,8-Dien-1-Yl 4-Hydroxybenzoate | Ligand Info | |||||
| Structure Description | A unique binding model of FXR LBD with feroline | PDB:5ICK | ||||
| Method | X-ray diffraction | Resolution | 2.47 Å | Mutation | No | [22] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFACL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLCEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FEZ or .FEZ2 or .FEZ3 or :3FEZ;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:328 or .A:329 or .A:332 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:460 or .A:461 or .A:465 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE284
3.210
LEU287
3.389
THR288
2.761
MET290
3.209
ALA291
3.708
HIS294
2.454
MET328
2.912
PHE329
3.039
SER332
3.392
ILE352
3.421
ILE357
3.518
|
|||||
| Ligand Name: 6-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2-Oxazol-4-Yl]methoxy}phenyl)-1h-Indole-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | FXR with SRC1 and GSK237 | PDB:3RUU | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [19] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFACL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLCEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .37G or .37G2 or .37G3 or :337G;style chemicals stick;color identity;select .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.686
THR270
3.274
ILE273
3.950
PHE284
3.967
LEU287
3.520
THR288
3.525
MET290
3.732
ALA291
3.504
HIS294
3.683
VAL325
4.454
MET328
3.239
PHE329
3.280
ARG331
2.755
SER332
4.020
ILE335
4.209
|
|||||
| Ligand Name: 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid | Ligand Info | |||||
| Structure Description | FXR-LBD with HNC180 and SRC1 | PDB:6A5X | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [23] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFAEL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLEEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9R3 or .9R32 or .9R33 or :39R3;style chemicals stick;color identity;select .A:263 or .A:264 or .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:340 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:454 or .A:461 or .A:465 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN263
4.995
ARG264
3.454
MET265
3.914
THR270
3.599
ILE273
3.996
PHE284
3.759
LEU287
3.700
THR288
3.436
MET290
3.847
ALA291
3.858
HIS294
3.772
VAL325
4.782
MET328
3.488
PHE329
3.248
ARG331
3.028
SER332
3.639
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[Benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate | Ligand Info | |||||
| Structure Description | FXR ligand binding domain | PDB:5YXJ | ||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | No | [24] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKSGHSD346 LLEERIRNSG 356 ISDEYITPMF366 SFYKSIGELK376 MTQEEYALLT386 AIVILSPDRQ396 YIKDREAVEK 406 LQEPLLDVLQ416 KLCKIHQPEN426 PQHFACLLGR436 LTELRTFNHH446 HAEMLMSWRV 456 NDHKFTPLLC466 EIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93U or .93U2 or .93U3 or :393U;style chemicals stick;color identity;select .A:265 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:332 or .A:335 or .A:336 or .A:348 or .A:352 or .A:357 or .A:361 or .A:362 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:456 or .A:461 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
4.568
PHE284
4.024
LEU287
3.820
THR288
4.216
MET290
3.908
ALA291
3.838
HIS294
3.202
VAL325
3.735
MET328
3.572
PHE329
3.149
SER332
3.175
ILE335
3.962
PHE336
4.053
|
|||||
| Ligand Name: (E)-Dehydro Cilnidipine | Ligand Info | |||||
| Structure Description | A ligand binding to FXR | PDB:5YXB | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [25] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 ITNKILKEEF278 SAEENFLILT288 EMATNHVQVL298 VEFTKKLPGF 308 QTLDHEDQIA318 LLKGSAVEAM328 FLRSAEIFNK338 KLPSGHSDLL348 EERIRNSGIS 358 DEYITPMFSF368 YKSIGELKMT378 QEEYALLTAI388 VILSPDRQYI398 KDREAVEKLQ 408 EPLLDVLQKL418 CKIHQPENPQ428 HFACLLGRLT438 ELRTFNHHHA448 EMLMSWRVND 458 HKFTPLLCEI468 WDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93O or .93O2 or .93O3 or :393O;style chemicals stick;color identity;select .A:270 or .A:287 or .A:290 or .A:291 or .A:328 or .A:329 or .A:332 or .A:335 or .A:348 or .A:352 or .A:357 or .A:360 or .A:361 or .A:362 or .A:364 or .A:365 or .A:369 or .A:443 or .A:446 or .A:447 or .A:450 or .A:454 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR270
4.557
LEU287
3.077
MET290
3.507
ALA291
4.469
MET328
3.760
PHE329
2.554
SER332
3.947
ILE335
4.609
LEU348
3.651
ILE352
3.772
ILE357
3.682
GLU360
4.599
|
|||||
| Ligand Name: 7-(4-{[3-(2,6-Dimethylphenyl)-5-(1-Methylethyl)isoxazol-4-Yl]methoxy}phenyl)isoquinoline-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | FXR bound to isoquinolinecarboxylic acid | PDB:3P88 | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | Yes | [21] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FEILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFAEL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLEEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P88 or .P882 or .P883 or :3P88;style chemicals stick;color identity;select .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.052
THR270
3.893
ILE273
4.190
PHE284
3.831
LEU287
3.703
THR288
3.624
MET290
3.590
ALA291
3.938
HIS294
3.892
VAL325
4.405
MET328
3.556
PHE329
3.475
ARG331
3.714
SER332
3.691
|
|||||
| Ligand Name: Dehydrofelodipine | Ligand Info | |||||
| Structure Description | A ligand F binding to FXR | PDB:5YXD | ||||
| Method | X-ray diffraction | Resolution | 2.98 Å | Mutation | No | [26] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFACL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLCEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .93R or .93R2 or .93R3 or :393R;style chemicals stick;color identity;select .A:284 or .A:287 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:332 or .A:352 or .A:357 or .A:361 or .A:362 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE284
3.860
LEU287
3.651
ALA291
3.682
HIS294
4.269
VAL325
4.060
MET328
3.629
PHE329
3.329
SER332
3.382
ILE352
4.686
ILE357
4.547
|
|||||
| Ligand Name: 6-(4-{[3-(2,6-Dichlorophenyl)-5-(Propan-2-Yl)-1,2-Oxazol-4-Yl]methoxy}phenyl)-1-Benzothiophene-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | FXR with SRC1 and GSK359 | PDB:3RUT | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [19] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFACL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLCEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .59G or .59G2 or .59G3 or :359G;style chemicals stick;color identity;select .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.342
THR270
3.671
ILE273
3.968
PHE284
4.151
LEU287
3.278
THR288
3.361
MET290
3.924
ALA291
3.474
HIS294
3.567
VAL325
4.382
MET328
3.411
PHE329
3.586
ARG331
2.935
SER332
3.982
ILE335
4.091
|
|||||
| Ligand Name: 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid | Ligand Info | |||||
| Structure Description | isoxazole ligand bound to farnesoid X receptor (FXR) | PDB:3GD2 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [27] |
| PDB Sequence |
GSTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEESAEENF284 LILTEMATNH294 VQVLVEFTKK 304 LPGFQTLDHE314 DQIALLKGSA324 VEAMFLRSAE334 IFNKLPSGHS345 DLLEERIRNS 355 GISDEYITPM365 FSFYKSIGEL375 KMTQEEYALL385 TAIVILSPDR395 QYIKDREAVE 405 KLQEPLLDVL415 QKLCKIHQPE425 NPQHFAELLG435 RLTELRTFNH445 HHAEMLMSWR 455 VNDHKFTPLL465 EEIWDVQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .708 or .7082 or .7083 or :3708;style chemicals stick;color identity;select .A:264 or .A:265 or .A:270 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:342 or .A:343 or .A:348 or .A:352 or .A:357 or .A:361 or .A:365 or .A:369 or .A:447 or .A:454 or .A:461 or .A:465 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG264
4.201
MET265
3.175
THR270
4.057
PHE284
3.835
LEU287
3.767
THR288
3.355
MET290
3.414
ALA291
3.767
HIS294
3.475
VAL325
4.052
MET328
3.398
PHE329
2.643
ARG331
3.255
SER332
3.633
|
|||||
| Ligand Name: 2-[2-[[3-[2,6-Bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC143 and 9cRA and SRC1 | PDB:6A5Y | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [23] |
| PDB Sequence |
ELTPDQQTLL
253 HFIMDSYNKQ263 RMPQEITNKI273 LKEEFSAEEN283 FLILTEMATN293 HVQVLVEFTK 303 KLPGFQTLDH313 EDQIALLKGS323 AVEAMFLRSA333 EIFNKKLPSG343 HSDLLEERIR 353 NSGISDEYIT363 PMFSFYKSIG373 ELKMTQEEYA383 LLTAIVILSP393 DRQYIKDREA 403 VEKLQEPLLD413 VLQKLCKIHQ423 PENPQHFAEL433 LGRLTELRTF443 NHHHAEMLMS 453 WRVNDHKFTP463 LLEEIWDV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9R0 or .9R02 or .9R03 or :39R0;style chemicals stick;color identity;select .A:265 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:294 or .A:325 or .A:328 or .A:329 or .A:331 or .A:332 or .A:335 or .A:340 or .A:341 or .A:344 or .A:348 or .A:352 or .A:357 or .A:365 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:461 or .A:465 or .A:469; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.439
THR270
3.697
ILE273
3.456
PHE284
3.811
LEU287
3.578
THR288
3.626
MET290
3.822
ALA291
3.413
HIS294
3.996
VAL325
4.679
MET328
3.601
PHE329
3.523
ARG331
3.972
SER332
3.208
ILE335
3.516
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate | Ligand Info | |||||
| Structure Description | Novel natural FXR modulator with a unique binding mode | PDB:5IAW | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [22] |
| PDB Sequence |
LTPDQQTLLH
254 FIMDSYNKQR264 MPQEITNKIL274 KEEFSAEENF284 LILTEMATNH294 VQVLVEFTKK 304 LPGFQTLDHE314 DQIALLKGSA324 VEAMFLRSAE334 IFNKKLPSGH344 SDLLEERIRN 354 SGISDEYITP364 MFSFYKSIGE374 LKMTQEEYAL384 LTAIVILSPD394 RQYIKDREAV 404 EKLQEPLLDV414 LQKLCKIHQP424 ENPQHFACLL434 GRLTELRTFN444 HHHAEMLMSW 454 RVNDHKFTPL464 LCEIWDVQ
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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 .T73 or .T732 or .T733 or :3T73;style chemicals stick;color identity;select .A:265 or .A:266 or .A:267 or .A:269 or .A:270 or .A:273 or .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:293 or .A:294 or .A:328 or .A:329 or .A:332 or .A:333 or .A:335 or .A:336 or .A:340 or .A:348 or .A:352 or .A:357 or .A:365 or .A:366 or .A:369 or .A:447 or .A:450 or .A:451 or .A:454 or .A:460 or .A:461 or .A:465 or .A:469; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET265
3.451
PRO266
2.617
GLN267
3.755
ILE269
3.598
THR270
3.211
ILE273
4.603
PHE284
3.192
LEU287
3.493
THR288
2.443
MET290
3.461
ALA291
3.510
ASN293
3.749
HIS294
2.775
MET328
3.802
PHE329
3.796
SER332
3.135
ALA333
4.908
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| Ligand Name: (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | Ligand Info | |||||
| Structure Description | Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR | PDB:5WZX | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [28] |
| PDB Sequence |
ELTPDQQTLL
266 HFIMDSYNKQ276 RMPQEITNKL298 ILTEMATNHV308 QVLVEFTKKL318 PGFQTLDHED 328 QIALLKGSAV338 EAMFLRSAEI348 FNKKLPLEER364 IRNSGISDEY374 ITPMFSFYKS 384 IGELKMTQEE394 YALLTAIVIL404 SPDRQYIKDR414 EAVEKLQEPL424 LDVLQKLCKI 434 HQPENPQHFA444 CLLGRLTELR454 TFNHHHAEML464 MSWRVNDHKF474 TPLLCEIWDV 484
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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 .7VX or .7VX2 or .7VX3 or :37VX;style chemicals stick;color identity;select .A:298 or .A:300 or .A:301 or .A:303 or .A:304 or .A:307 or .A:338 or .A:341 or .A:342 or .A:345 or .A:365 or .A:368 or .A:370 or .A:378 or .A:379 or .A:382 or .A:460 or .A:463 or .A:464 or .A:467 or .A:474 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU298
4.860
LEU300
3.988
THR301
4.327
MET303
3.794
ALA304
4.112
HIS307
4.074
VAL338
4.105
MET341
3.091
PHE342
3.561
SER345
3.693
ILE365
3.884
|
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| Ligand Name: (R,R)-2,3-butanediol | Ligand Info | |||||
| Structure Description | Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR | PDB:5WZX | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [28] |
| PDB Sequence |
ELTPDQQTLL
266 HFIMDSYNKQ276 RMPQEITNKL298 ILTEMATNHV308 QVLVEFTKKL318 PGFQTLDHED 328 QIALLKGSAV338 EAMFLRSAEI348 FNKKLPLEER364 IRNSGISDEY374 ITPMFSFYKS 384 IGELKMTQEE394 YALLTAIVIL404 SPDRQYIKDR414 EAVEKLQEPL424 LDVLQKLCKI 434 HQPENPQHFA444 CLLGRLTELR454 TFNHHHAEML464 MSWRVNDHKF474 TPLLCEIWDV 484
|
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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 .BU3 or .BU32 or .BU33 or :3BU3;style chemicals stick;color identity;select .A:257 or .A:298 or .A:353 or .A:354 or .A:361 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate | Ligand Info | |||||
| Structure Description | A novel moderator XD4 for bile acid receptor | PDB:5Y44 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [29] |
| PDB Sequence |
ELTPDQQTLL
257 HFIMDSYNKQ267 RMPQEITNKI277 LKEAFSAEEN287 FLILTEMATN297 HVQVLVEFTK 307 KLPGFQTLDH317 EDQIALLKGS327 AVEAMFLRSA337 EIFNKSGHSD350 LLEERIRNSG 360 ISDEYITPMF370 SFYKSIGELK380 MTQEEYALLT390 AIVILSPDRQ400 YIKDREAVEK 410 LQEPLLDVLQ420 KLCKIHQPEN430 PQHFAKLLGR440 LTELRTFNHH450 HAEMLMSWRV 460 DHKFTPLLQE470 IWDV
|
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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 .XD4 or .XD42 or .XD43 or :3XD4;style chemicals stick;color identity;select .A:288 or .A:291 or .A:292 or .A:294 or .A:295 or .A:298 or .A:332 or .A:333 or .A:336 or .A:356 or .A:361 or .A:369 or .A:373 or .A:451 or .A:454 or .A:455 or .A:458 or .A:463 or .A:464 or .A:468 or .A:472; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE288
3.433
LEU291
3.651
THR292
2.706
MET294
4.658
ALA295
3.263
HIS298
3.877
MET332
3.195
PHE333
3.563
SER336
3.617
ILE356
4.054
ILE361
4.856
|
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| Ligand Name: [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate | Ligand Info | |||||
| Structure Description | A moderator XD22 binding to bile acid receptor | PDB:5Y49 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [30] |
| PDB Sequence |
LTPDQQTLLH
264 FIMDSYNKQR274 MPQEITNKIL284 KEEFSAEENF294 LILTEMATNH304 VQVLVEFTKK 314 LPGFQTLDHE324 DQIALLKGSA334 VEAMFLRSAE344 IFNPSGHSDL357 LEERIRNSGI 367 SDEYITPMFS377 FYKSIGELKM387 TQEEYALLTA397 IVILSPDRQY407 IKDREAVEKL 417 QEPLLDVLQK427 LCKIHQPENP437 QHFACLLGRL447 TELRTFNHHH457 AEMLMSWRVN 467 DHKFTPLLCE477 IWDV
|
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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 .XD5 or .XD52 or .XD53 or :3XD5;style chemicals stick;color identity;select .A:294 or .A:297 or .A:298 or .A:301 or .A:304 or .A:338 or .A:339 or .A:342 or .A:362 or .A:375 or .A:379 or .A:457 or .A:460 or .A:461 or .A:464 or .A:470 or .A:471 or .A:475 or .A:479; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Benzyl-N-(3-Tert-Butyl-4-Hydroxyphenyl)-2,6-Dichloro-4-(Dimethylamino)benzamide | Ligand Info | |||||
| Structure Description | Structural basis for small molecule NDB as a selective antagonist of FXR | PDB:4OIV | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [31] |
| PDB Sequence |
ELTPDQQTLL
257 HFIMDSYNKS283 AEENFLILTE293 MATNHVQVLV303 EFTKKLPGFQ313 TLDHEDQIAL 323 LKGSAVEAMF333 LRSAEIFNKK343 LPSGHSDLLE353 ERIRNSGISD363 EYITPMFSFY 373 KSIGELKMTQ383 EEYALLTAIV393 ILSPDRQYIK403 DREAVEKLQE413 PLLDVLQKLC 423 KIHQPENPQH433 FAELLGRLTE443 LRTFNHHHAE453 MLMSWRVNDH463 KFTPLLEEIW 473
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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 .XX9 or .XX92 or .XX93 or :3XX9;style chemicals stick;color identity;select .A:291 or .A:292 or .A:294 or .A:295 or .A:296 or .A:298 or .A:299 or .A:332 or .A:333 or .A:336 or .A:352 or .A:356 or .A:361 or .A:365 or .A:366 or .A:369 or .A:373 or .A:451 or .A:452 or .A:455 or .A:456 or .A:458 or .A:459; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU291
3.291
THR292
3.804
MET294
3.923
ALA295
3.351
THR296
4.282
HIS298
2.731
VAL299
3.493
MET332
3.685
PHE333
3.620
SER336
3.628
LEU352
4.383
ILE356
4.012
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular tuning of farnesoid X receptor partial agonism. Nat Commun. 2019 Jul 2;10(1):2915. | ||||
| REF 2 | The antiparasitic drug ivermectin is a novel FXR ligand that regulates metabolism. Nat Commun. 2013;4:1937. | ||||
| REF 3 | Structural insight into the molecular mechanism of cilofexor binding to the farnesoid X receptor. Biochem Biophys Res Commun. 2022 Mar 5;595:1-6. | ||||
| REF 4 | Structural basis of tropifexor as a potent and selective agonist of farnesoid X receptor. Biochem Biophys Res Commun. 2021 Jan 1;534:1047-1052. | ||||
| REF 5 | Crystal structure of human FXR in complex with a functional drug liagnd | ||||
| REF 6 | Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR). J Med Chem. 2009 Feb 26;52(4):904-7. | ||||
| REF 7 | Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4339-43. | ||||
| REF 8 | Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis. J Med Chem. 2022 Jul 14;65(13):8948-8960. | ||||
| REF 9 | Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists. J Chem Inf Model. 2020 Mar 23;60(3):1202-1214. | ||||
| REF 10 | Identification of a potent synthetic FXR agonist with an unexpected mode of binding and activation. Proc Natl Acad Sci U S A. 2008 Apr 8;105(14):5337-42. | ||||
| REF 11 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J Comput Aided Mol Des. 2018 Jan;32(1):1-20. | ||||
| REF 12 | Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties. Bioorg Med Chem Lett. 2011 Feb 15;21(4):1134-40. | ||||
| REF 13 | Improvement of physiochemical properties of the tetrahydroazepinoindole series of farnesoid X receptor (FXR) agonists: beneficial modulation of lipids in primates. J Med Chem. 2010 Feb 25;53(4):1774-87. | ||||
| REF 14 | Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes. Bioorg Med Chem Lett. 2011 Jan 1;21(1):191-4. | ||||
| REF 15 | Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist. Bioorg Med Chem Lett. 2009 May 1;19(9):2595-8. | ||||
| REF 16 | FXR with DM175 and NCoA-2 peptide | ||||
| REF 17 | A chemical, genetic, and structural analysis of the nuclear bile acid receptor FXR. Mol Cell. 2003 Apr;11(4):1079-92. | ||||
| REF 18 | FXR agonist activity of conformationally constrained analogs of GW 4064. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4733-9. | ||||
| REF 19 | Conformationally constrained farnesoid X receptor (FXR) agonists: alternative replacements of the stilbene. Bioorg Med Chem Lett. 2011 Oct 15;21(20):6154-60. | ||||
| REF 20 | A ligand M binding to FXR | ||||
| REF 21 | Conformationally constrained farnesoid X receptor (FXR) agonists: heteroaryl replacements of the naphthalene. Bioorg Med Chem Lett. 2011 Feb 15;21(4):1206-13. | ||||
| REF 22 | A Novel Class of Natural FXR Modulators with a Unique Mode of Selective Co-regulator Assembly. Chembiochem. 2017 Apr 18;18(8):721-725. | ||||
| REF 23 | Ligand binding and heterodimerization with retinoid X receptor Alpha (RXRAlpha) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding. J Biol Chem. 2018 Nov 23;293(47):18180-18191. | ||||
| REF 24 | A ligand of drug binding to FXR | ||||
| REF 25 | A ligand binding to FXR | ||||
| REF 26 | A ligand F binding to FXR | ||||
| REF 27 | Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2969-73. | ||||
| REF 28 | Identification of an Oleanane-Type Triterpene Hedragonic Acid as a Novel Farnesoid X Receptor Ligand with Liver Protective Effects and Anti-inflammatory Activity. Mol Pharmacol. 2018 Feb;93(2):63-72. | ||||
| REF 29 | A novel moderator XD4 for bile acid receptor | ||||
| REF 30 | A moderator XD22 binding to bile acid receptor | ||||
| REF 31 | Structural Basis for Small Molecule NDB (N-Benzyl-N-(3-(tert-butyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) Benzamide) as a Selective Antagonist of Farnesoid X Receptor Alpha (FXRAlpha) in Stabilizing the Homodimerization of the Receptor. J Biol Chem. 2015 Aug 7;290(32):19888-99. | ||||
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