Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID 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
NR1H4_HUMAN
Ligand General Information  Top
Ligand Name Turofexorate isopropyl Ligand Info
Canonical SMILES CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
InChI 1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKey INASOKQDNHHMRE-UHFFFAOYSA-N
PubChem Compound ID 10026128
Drug Binding Sites of Target  Top
PDB ID: 3FLI      Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR)
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
ELTPDQQTLL
257
HFIMDSYNKQ
267
RMPQEITNKI
277
LKEEFSAEEN
287
FLILTEMATN
297

HVQVLVEFTK
307
KLPGFQTLDH
317
EDQIALLKGS
327
AVEAMFLRSA
337
EIFNKKLPSG
347

HSDLLEERIR
357
NSGISDEYIT
367
PMFSFYKSIG
377
ELKMTQEEYA
387
LLTAIVILSP
397

DRQYIKDREA
407
VEKLQEPLLD
417
VLQKLCKIHQ
427
PENPQHFACL
437
LGRLTELRTF
447

NHHHAEMLMS
457
FTPLLCEIWD
474
V
Residue
Distance (Å)
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
Residue
Distance (Å)
SER336
3.338
ILE339
3.480
PHE340
3.306
LEU352
3.671
ILE356
3.655
ILE366
4.747
MET369
3.577
PHE370
4.656
TYR373
2.931
MET454
3.656
PHE465
4.857
TRP473
4.210
PDB ID: 5Z12      A structure of FXR/RXR
Method X-ray diffraction Resolution 2.75 Å Mutation No [2]
PDB Sequence
LTPDQQTLLH
268
FIMDSYNKQR
278
MPQEITNKIL
288
KEEFSAEENF
298
LILTEMATNH
308

VQVLVEFTKK
318
LPGFQTLDHE
328
DQIALLKGSA
338
VEAMFLRSAE
348
IFNKKLPSGH
358

SDLLEERIRN
368
SGISDEYITP
378
MFSFYKSIGE
388
LKMTQEEYAL
398
LTAIVILSPD
408

RQYIKDREAV
418
EKLQEPLLDV
428
LQKLCKIHQP
438
ENPQHFACLL
448
GRLTELRTFN
458

HHHAEMLMSW
468
KFTPLLCEIW
483
DVQ
Residue
Distance (Å)
ILE283
3.176
THR284
4.181
ILE287
3.111
PHE298
4.575
LEU301
3.322
THR302
3.948
MET304
3.730
ALA305
3.569
HIS308
3.364
MET342
3.101
PHE343
4.020
ARG345
4.035
Residue
Distance (Å)
SER346
3.081
ILE349
3.267
PHE350
4.033
LEU362
3.522
ILE366
3.871
ILE371
4.251
MET379
3.594
TYR383
2.774
MET464
4.321
LEU465
3.765
TRP483
3.645
References  Top
REF 1 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 2 Structural insights into the heterodimeric complex of the nuclear receptors FXR and RXR. J Biol Chem. 2018 Aug 10;293(32):12535-12541.

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