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-[(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
Canonical SMILES C1CC2CN(CC(C1)C2OCC3=C(ON=C3C4=C(C=CC=C4Cl)Cl)C5CC5)C6=NC7=C(S6)C=C(C=C7)C(=O)O
InChI 1S/C29H27Cl2N3O4S/c30-20-5-2-6-21(31)24(20)25-19(27(38-33-25)15-7-8-15)14-37-26-17-3-1-4-18(26)13-34(12-17)29-32-22-10-9-16(28(35)36)11-23(22)39-29/h2,5-6,9-11,15,17-18,26H,1,3-4,7-8,12-14H2,(H,35,36)/t17-,18+,26?
InChIKey LRGRHLPTAIKGDV-PQJFKPCWSA-N
PubChem Compound ID 134817776
Drug Binding Sites of Target  Top
PDB ID: 6A5X      FXR-LBD with HNC180 and SRC1
Method X-ray diffraction Resolution 2.60 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
LLEEIWDVQ
Residue
Distance (Å)
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
Residue
Distance (Å)
ILE335
3.380
LEU340
4.532
SER342
2.719
GLY343
3.656
LEU348
4.323
ILE352
4.081
ILE357
3.977
MET365
3.901
TYR369
3.494
HIS447
3.091
MET450
4.097
TRP454
3.421
PHE461
3.761
LEU465
4.630
TRP469
3.439
PDB ID: 6A5Z      Crystal structure of human FXR/RXR-LBD heterodimer bound to HNC180 and 9cRA and SRC1
Method X-ray diffraction Resolution 2.95 Å Mutation Yes [1]
PDB Sequence
ELTPDQQTLL
253
HFIMDSYNKQ
263
RMPQEITNKI
273
LKEEFSAEEN
283
FLILTEMATN
293

HVQVLVEFTK
303
KLPGFQTLDH
313
EDQIALLKGS
323
AVEAMFLRSA
333
EIFNKSDLLE
349

ERIRNSGISD
359
EYITPMFSFY
369
KSIGELKMTQ
379
EEYALLTAIV
389
ILSPDRQYIK
399

DREAVEKLQE
409
PLLDVLQKLC
419
KIHQPENPQH
429
FAELLGRLTE
439
LRTFNHHHAE
449

MLMSWRVNKF
461
TPLLEEIWDV
471
Residue
Distance (Å)
GLN263
4.685
ARG264
4.734
MET265
3.733
THR270
4.779
PHE284
3.911
LEU287
4.035
THR288
3.796
MET290
3.258
ALA291
3.963
HIS294
3.989
VAL325
4.530
MET328
3.096
PHE329
3.235
ARG331
2.550
Residue
Distance (Å)
SER332
3.181
ILE335
3.640
LEU348
4.130
ILE352
4.237
ILE357
4.434
MET365
3.810
TYR369
3.233
HIS447
3.164
MET450
3.559
LEU451
4.034
TRP454
3.108
PHE461
3.449
LEU465
3.818
TRP469
4.010
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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