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 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
Canonical SMILES C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4CC5(C4)CCN(C5)C6=NC7=C(S6)C=C(C=C7)C(=O)O
InChI 1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)
InChIKey NNWXFKHVPXSNGU-UHFFFAOYSA-N
PubChem Compound ID 130224663
Drug Binding Sites of Target  Top
PDB ID: 6A5Y      Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC143 and 9cRA and SRC1
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
ELTPDQQTLL
253
HFIMDSYNKQ
263
RMPQEITNKI
273
LKEEFSAEEN
283
FLILTEMATN
293

HVQVLVEFTK
303
KLPGFQTLDH
313
EDQIALLKGS
323
AVEAMFLRSA
333
EIFNKKLPSG
343

HSDLLEERIR
353
NSGISDEYIT
363
PMFSFYKSIG
373
ELKMTQEEYA
383
LLTAIVILSP
393

DRQYIKDREA
403
VEKLQEPLLD
413
VLQKLCKIHQ
423
PENPQHFAEL
433
LGRLTELRTF
443

NHHHAEMLMS
453
WRVNDHKFTP
463
LLEEIWDV
Residue
Distance (Å)
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
Residue
Distance (Å)
LEU340
3.717
PRO341
3.360
HIS344
2.589
LEU348
3.574
ILE352
4.448
ILE357
4.156
MET365
4.163
TYR369
3.367
HIS447
3.063
MET450
4.109
LEU451
4.739
TRP454
3.261
PHE461
3.816
LEU465
4.239
TRP469
3.760
PDB ID: 6A5W      FXR-LBD with HNC143 and SRC1
Method X-ray diffraction Resolution 2.88 Å Mutation Yes [1]
PDB Sequence
ELTPDQQTLL
253
HFIMDSYNKQ
263
RMPQEITNKI
273
LKEEFSAEEN
283
FLILTEMATN
293

HVQVLVEFTK
303
KLPGFQTLDH
313
EDQIALLKGS
323
AVEAMFLRSA
333
EIFNKKLPSG
343

HSDLLEERIR
353
NSGISDEYIT
363
PMFSFYKSIG
373
ELKMTQEEYA
383
LLTAIVILSP
393

DRQYIKDREA
403
VEKLQEPLLD
413
VLQKLCKIHQ
423
PENPQHFAEL
433
LGRLTELRTF
443

NHHHAEMLMS
453
WRVNDHKFTP
463
LLEEIWDV
Residue
Distance (Å)
MET265
3.759
THR270
3.631
ILE273
3.601
PHE284
3.919
LEU287
3.481
THR288
3.497
MET290
3.350
ALA291
3.642
HIS294
3.925
MET328
3.349
PHE329
3.350
ARG331
3.923
SER332
3.381
ILE335
3.387
Residue
Distance (Å)
LEU340
3.828
PRO341
3.862
HIS344
2.845
LEU348
3.717
ILE352
4.523
ILE357
4.319
MET365
4.402
TYR369
3.710
HIS447
3.253
MET450
3.905
TRP454
3.240
PHE461
3.600
LEU465
4.679
TRP469
3.562
References  Top
REF 1 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.

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