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 1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid Ligand Info
Canonical SMILES CC1=CC2=C(C=C1N3C4=C(C=C(C=C4)C(=O)O)N=N3)C(CCC2(C)C)(C)C
InChI 1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)
InChIKey QSRQAKVNYDAVIT-UHFFFAOYSA-N
PubChem Compound ID 71461789
Drug Binding Sites of Target  Top
PDB ID: 6L6K      Crystal structure of dimeric RXRalpha-LBD complexed with partial agonist CBt-PMN and SRC1
Method X-ray diffraction Resolution 1.80 Å Mutation No [1]
PDB Sequence
DMPVERILEA
238
ELAVEDPVTN
267
ICQAADKQLF
277
TLVEWAKRIP
287
HFSELPLDDQ
297

VILLRAGWNE
307
LLIASFSHRS
317
IAVKDGILLA
327
TGLHVHRNSA
337
HSAGVGAIFD
347

RVLTELVSKM
357
RDMQMDKTEL
367
GCLRAIVLFN
377
PDSKGLSNPA
387
EVEALREKVY
397

ASLEAYCKHK
407
YPEQPGRFAK
417
LLLRLPALRS
427
IGLKCLEHLF
437
FFKLIGDTPI
447

DTFLMEMLEA
457
Residue
Distance (Å)
VAL265
4.030
ILE268
3.380
CYS269
4.671
ALA271
3.594
ALA272
3.477
GLN275
3.299
TRP305
4.473
ASN306
3.843
LEU309
3.417
ILE310
4.636
PHE313
3.401
ARG316
2.942
ILE324
3.914
Residue
Distance (Å)
LEU325
4.192
LEU326
3.357
ALA327
2.761
VAL342
4.247
ILE345
3.657
PHE346
4.004
VAL349
3.954
CYS432
3.502
HIS435
3.563
LEU436
3.767
PHE439
3.781
LEU451
4.962
PDB ID: 5ZQU      Crystal structure of tetrameric RXRalpha-LBD complexed with partial agonist CBt-PMN
Method X-ray diffraction Resolution 2.60 Å Mutation No [2]
PDB Sequence
DPVTNICQAA
272
DKQLFTLVEW
282
AKRIPHFSEL
292
PLDDQVILLR
302
AGWNELLIAS
312

FSHRSIAVKD
322
GILLATGLHV
332
HRNSAHSAGV
342
GAIFDRVLTE
352
LVSKMRDMQM
362

DKTELGCLRA
372
IVLFNPDSKG
382
LSNPAEVEAL
392
REKVYASLEA
402
YCKHKYPEQP
412

GRFAKLLLRL
422
PALRSIGLKC
432
LEHLFFFKLI
442
GDTPIDTFLM
452
EMLEAPHQ
Residue
Distance (Å)
ILE268
4.201
CYS269
4.616
ALA271
3.984
ALA272
3.338
ASP273
4.912
GLN275
3.493
LEU276
3.792
LEU279
4.901
ARG302
4.591
TRP305
3.462
ASN306
3.658
Residue
Distance (Å)
LEU309
3.540
PHE313
3.958
ARG316
3.124
LEU325
4.741
LEU326
3.256
ALA327
2.434
THR328
3.755
LEU433
3.428
PHE438
3.383
PHE439
3.404
References  Top
REF 1 Crystal structure of dimeric RXRalpha-LBD complexed with partial agonist CBt-PMN and SRC1
REF 2 Dual conformation of the ligand induces the partial agonistic activity of retinoid X receptor Alpha (RXRAlpha). FEBS Lett. 2019 Jan;593(2):242-250.

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