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 T13726 Target Info
Target Name Retinoic acid receptor RXR-alpha (RXRA)
Synonyms Retinoid X receptor alpha; RXRalpha; Nuclear receptor subfamily 2 group B member 1; NR2B1
Target Type Successful Target
Gene Name RXRA
Biochemical Class Nuclear hormone receptor
UniProt ID
RXRA_HUMAN
Ligand General Information  Top
Ligand Name Tretinoin Ligand Info
Canonical SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
InChI 1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-N
PubChem Compound ID 444795
Drug Binding Sites of Target  Top
PDB ID: 3FC6      hRXRalpha & mLXRalpha with an indole Pharmacophore, SB786875
Method X-ray diffraction Resolution 2.06 Å Mutation No [1]
PDB Sequence
SANEDMPVER
234
ILEAELAVDP
264
VTNICQAADK
274
QLFTLVEWAK
284
RIPHFSELPL
294

DDQVILLRAG
304
WNELLIASFS
314
HRSIAVKDGI
324
LLATGLHVHR
334
NSAHSAGVGA
344

IFDRVLTELV
354
SKMRDMQMDK
364
TELGCLRAIV
374
LFNPDSKGLS
384
NPAEVEALRE
394

KVYASLEAYC
404
KHKYPEQPGR
414
FAKLLLRLPA
424
LRSIGLKCLE
434
HLFFFKLDTF
450

LMEMLEA
Residue
Distance (Å)
VAL265
4.398
ILE268
3.809
CYS269
4.244
ALA271
3.388
ALA272
3.270
GLN275
3.608
TRP305
3.746
ASN306
4.622
LEU309
4.030
ILE310
4.172
Residue
Distance (Å)
PHE313
3.475
ARG316
2.743
LEU325
4.585
LEU326
3.350
ALA327
2.775
VAL342
4.060
ILE345
3.803
PHE346
4.871
VAL349
4.645
CYS432
3.745
PDB ID: 3FAL      humanRXR alpha & mouse LXR alpha complexed with Retenoic acid and GSK2186
Method X-ray diffraction Resolution 2.36 Å Mutation No [2]
PDB Sequence
NEDMPVERIL
236
EAELAVDPVT
266
NICQAADKQL
276
FTLVEWAKRI
286
PHFSELPLDD
296

QVILLRAGWN
306
ELLIASFSHR
316
SIAVKDGILL
326
ATGLHVHRNS
336
AHSAGVGAIF
346

DRVLTELVSK
356
MRDMQMDKTE
366
LGCLRAIVLF
376
NPDSKGLSNP
386
AEVEALREKV
396

YASLEAYCKH
406
KYPEQPGRFA
416
KLLLRLPALR
426
SIGLKCLTFL
452
MEMLEA
Residue
Distance (Å)
VAL265
4.109
ILE268
3.631
CYS269
4.300
ALA271
3.163
ALA272
3.917
GLN275
3.288
TRP305
4.514
ASN306
4.615
LEU309
4.016
ILE310
4.502
Residue
Distance (Å)
PHE313
3.581
ARG316
2.768
LEU326
3.932
ALA327
3.104
VAL342
3.837
ILE345
3.629
PHE346
4.977
VAL349
4.798
CYS432
3.620
PDB ID: 2ACL      Liver X-Receptor alpha Ligand Binding Domain with SB313987
Method X-ray diffraction Resolution 2.80 Å Mutation Yes [3]
PDB Sequence
SANEDMPVER
234
ILEAELAVED
263
PVTNICQAAD
273
KQLFTLVEWA
283
KRIPHFSELP
293

LDDQVILLRA
303
GWNELLIASF
313
SHRSIAVKDG
323
ILLATGLHVH
333
RNSAHSAGVG
343

AIFDRVLTEL
353
VSKMRDMQMD
363
KTELGCLRAI
373
VLFNPDSKGL
383
SNPAEVEALR
393

EKVYASLEAY
403
CKHKYPEQPG
413
RFAKLLLRLP
423
ALRSIGLKCL
433
EHLFFFKLIG
443

DTPIDTFLME
453
MLEA
Residue
Distance (Å)
VAL265
4.386
ILE268
3.913
CYS269
4.422
ALA271
3.523
ALA272
3.474
GLN275
3.246
TRP305
4.184
ASN306
3.749
LEU309
3.812
ILE310
4.137
Residue
Distance (Å)
PHE313
3.333
ARG316
2.920
LEU325
4.625
LEU326
3.650
ALA327
2.805
VAL342
4.116
ILE345
3.797
VAL349
4.618
CYS432
3.535
PHE439
4.714
References  Top
REF 1 Synthesis and SAR of potent LXR agonists containing an indole pharmacophore. Bioorg Med Chem Lett. 2009 Feb 15;19(4):1097-100.
REF 2 Structure-guided design of N-phenyl tertiary amines as transrepression-selective liver X receptor modulators with anti-inflammatory activity. J Med Chem. 2008 Sep 25;51(18):5758-65.
REF 3 Discovery of substituted maleimides as liver X receptor agonists and determination of a ligand-bound crystal structure. J Med Chem. 2005 Aug 25;48(17):5419-22.

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