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 7-Oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid Ligand Info
Canonical SMILES CC1=CC2=C(C=C1C3=C(C=C4C(=C3)C=C(C(=O)O4)C(=O)O)O)C(CCC2(C)C)(C)C
InChI 1S/C25H26O5/c1-13-8-18-19(25(4,5)7-6-24(18,2)3)11-15(13)16-9-14-10-17(22(27)28)23(29)30-21(14)12-20(16)26/h8-12,26H,6-7H2,1-5H3,(H,27,28)
InChIKey UYPOSIGCFZMVDD-UHFFFAOYSA-N
PubChem Compound ID 131750108
Drug Binding Sites of Target  Top
PDB ID: 6JNR      RXRa structure complexed with CU-6PMN and SRC1 peptide.
Method X-ray diffraction Resolution 2.30 Å Mutation No [1]
PDB Sequence
DMPVERILEA
255
ELAVEPNDPV
265
TNICQAADKQ
275
LFTLVEWAKR
285
IPHFSELPLD
295

DQVILLRAGW
305
NELLIASFSH
315
RSIAVKDGIL
325
LATGLHVHRN
335
SAHSAGVGAI
345

FDRVLTELVS
355
KMRDMQMDKT
365
ELGCLRAIVL
375
FNPDSKGLSN
385
PAEVEALREK
395

VYASLEAYCK
405
HKYPEQPGRF
415
AKLLLRLPAL
425
RSIGLKCLEH
435
LFFFKLIGDT
445

PIDTFLMEML
455
EAPH
Residue
Distance (Å)
VAL265
4.100
ILE268
3.336
CYS269
4.110
ALA271
3.363
ALA272
3.618
GLN275
2.960
TRP305
4.461
ASN306
2.596
LEU309
3.098
ILE310
4.133
PHE313
3.331
ARG316
2.738
ILE324
3.908
Residue
Distance (Å)
LEU325
4.631
LEU326
3.188
ALA327
2.691
THR328
4.815
VAL342
4.213
ILE345
3.494
PHE346
3.857
VAL349
3.958
CYS432
3.405
HIS435
3.594
LEU436
3.897
PHE439
3.811
LEU451
4.895
PDB ID: 6JNO      RXRa structure complexed with CU-6PMN
Method X-ray diffraction Resolution 2.65 Å Mutation No [2]
PDB Sequence
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
MLEAP
Residue
Distance (Å)
SER339
3.015
ALA340
4.093
GLY341
4.861
LEU436
3.500
Residue
Distance (Å)
PHE439
2.789
LYS440
3.324
ASP444
3.050
ASP448
4.755
References  Top
REF 1 RXRa structure complexed with CU-6PMN and SRC1 peptide.
REF 2 Competitive Binding Assay with an Umbelliferone-Based Fluorescent Rexinoid for Retinoid X Receptor Ligand Screening. J Med Chem. 2019 Oct 10;62(19):8809-8818.

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