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 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
Canonical SMILES CC1=C(C=CC(=C1)OCC2=C(ON=C2C3=C(C=NC=C3Cl)Cl)C(C)C)C4=CC5=C(C=C4)C(=CN5C)C(=O)O
InChI 1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
InChIKey JTRRVYQZHXAOGI-UHFFFAOYSA-N
PubChem Compound ID 25220917
Drug Binding Sites of Target  Top
PDB ID: 3FXV      Identification of an N-oxide pyridine GW4064 analogue as a potent FXR agonist
Method X-ray diffraction Resolution 2.26 Å Mutation Yes [1]
PDB Sequence
MELTPDQQTL
256
LHFIMDSYNK
266
QRMPQEITNK
276
ILKEAFSAEE
286
NFLILTEMAT
296

NHVQVLVEFT
306
KKLPGFQTLD
316
HEDQIALLKG
326
SAVEAMFLRS
336
AEIFNKHSDL
351

LEARIRNSGI
361
SDEYITPMFS
371
FYKSIGELKM
381
TQEEYALLTA
391
IVILSPDRQY
401

IKDREAVEKL
411
QEPLLDVLQK
421
LCKIHQPENP
431
QHFACLLGRL
441
TELRTFNHHH
451

AEMLMSWRVH
463
KFTPLLCEIW
473
DV
Residue
Distance (Å)
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
Residue
Distance (Å)
SER336
3.217
ILE339
3.633
LEU352
3.928
ILE356
3.713
ILE361
4.142
TYR365
4.006
MET369
3.707
TYR373
2.988
HIS451
3.985
MET454
4.145
PHE465
4.759
LEU469
4.391
TRP473
3.836
PDB ID: 5Q0X      Ligand binding to FARNESOID-X-RECEPTOR
Method X-ray diffraction Resolution 2.26 Å Mutation No [2]
PDB Sequence
MELTPDQQTL
256
LHFIMDSYNK
266
QRMPQEITNK
276
ILKEAFSAEE
286
NFLILTEMAT
296

NHVQVLVEFT
306
KKLPGFQTLD
316
HEDQIALLKG
326
SAVEAMFLRS
336
AEIFNKHSDL
351

LEARIRNSGI
361
SDEYITPMFS
371
FYKSIGELKM
381
TQEEYALLTA
391
IVILSPDRQY
401

IKDREAVEKL
411
QEPLLDVLQK
421
LCKIHQPENP
431
QHFACLLGRL
441
TELRTFNHHH
451

AEMLMSWRVH
463
KFTPLLCEIW
473
DV
Residue
Distance (Å)
ARG268
4.810
MET269
3.529
ILE277
3.970
PHE288
3.464
LEU291
3.461
THR292
3.955
MET294
3.568
ALA295
3.672
HIS298
4.504
VAL329
4.690
MET332
3.708
PHE333
3.339
ARG335
2.773
Residue
Distance (Å)
SER336
3.048
ILE339
3.750
LEU352
3.828
ILE356
3.709
ILE361
3.957
TYR365
3.936
MET369
3.626
TYR373
3.034
HIS451
3.843
MET454
4.046
PHE465
4.662
LEU469
4.485
TRP473
3.870
References  Top
REF 1 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 2 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.

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