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 SR-11237 Ligand Info
Canonical SMILES CC1(CCC(C2=C1C=CC(=C2)C3(OCCO3)C4=CC=C(C=C4)C(=O)[O-])(C)C)C
InChI 1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)/p-1
InChIKey ZZUKALQMHNSWTK-UHFFFAOYSA-M
PubChem Compound ID 3481673
Drug Binding Sites of Target  Top
PDB ID: 1MVC      Crystal structure of the human RXR alpha ligand binding domain bound to the synthetic agonist compound BMS 649 and a coactivator peptide
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
DMPVERILEA
238
ELAVEPDPVT
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
SIGLKCLEHL
436
FFFKLIGDTP
446

IDTFLMEMLE
456
AP
Residue
Distance (Å)
VAL265
4.051
ILE268
3.599
CYS269
4.799
ALA271
3.541
ALA272
3.381
GLN275
3.306
TRP305
3.813
ASN306
3.466
LEU309
3.646
ILE310
3.542
PHE313
3.453
ARG316
3.082
Residue
Distance (Å)
ILE324
3.977
LEU325
4.339
LEU326
3.198
ALA327
2.877
VAL342
4.180
ILE345
3.690
PHE346
4.132
VAL349
3.889
CYS432
3.570
HIS435
3.479
LEU436
3.973
PHE439
3.773
PDB ID: 1MZN      CRYSTAL STRUCTURE at 1.9 ANGSTROEMS RESOLUTION OF THE HOMODIMER OF HUMAN RXR ALPHA LIGAND BINDING DOMAIN BOUND TO THE SYNTHETIC AGONIST COMPOUND BMS 649 AND A COACTIVATOR PEPTIDE
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
NEDMPVERIL
236
EAELAVEPKT
246
ETYVEANNDP
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

HLFFFKLIGD
444
TPIDTFLMEM
454
LEAP
Residue
Distance (Å)
VAL265
4.317
ILE268
3.601
CYS269
4.746
ALA271
3.444
ALA272
3.366
GLN275
3.308
TRP305
3.745
ASN306
3.079
LEU309
3.583
ILE310
3.503
PHE313
3.420
ARG316
2.976
Residue
Distance (Å)
ILE324
3.873
LEU325
4.323
LEU326
3.263
ALA327
2.819
VAL342
4.121
ILE345
3.875
PHE346
4.091
VAL349
4.157
CYS432
3.631
HIS435
3.446
LEU436
3.913
PHE439
3.820
References  Top
REF 1 Molecular recognition of agonist ligands by RXRs. Mol Endocrinol. 2002 May;16(5):987-97.

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