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 Bexarotene Ligand Info
Canonical SMILES CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
InChI 1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
InChIKey NAVMQTYZDKMPEU-UHFFFAOYSA-N
PubChem Compound ID 82146
Drug Binding Sites of Target  Top
PDB ID: 4K6I      Crystal structure of human retinoid X receptor alpha-ligand binding domain complex with Targretin and the coactivator peptide GRIP-1
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
EDMPVERILE
237
AELAVEPNDP
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
4.280
ILE268
3.329
CYS269
4.410
ALA271
3.274
ALA272
3.427
GLN275
3.390
TRP305
4.330
ASN306
4.471
LEU309
3.446
ILE310
3.951
PHE313
3.372
ARG316
3.136
ILE324
4.510
Residue
Distance (Å)
LEU325
4.516
LEU326
3.421
ALA327
2.966
VAL342
4.028
ILE345
3.575
PHE346
3.908
VAL349
3.720
CYS432
3.758
HIS435
3.746
LEU436
4.028
PHE439
3.918
LEU451
4.964
PDB ID: 3H0A      Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist
Method X-ray diffraction Resolution 2.10 Å Mutation No [2]
PDB Sequence
EDMPVERILE
237
AELAVENDPV
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
Residue
Distance (Å)
ILE268
3.609
CYS269
4.576
ALA271
3.300
ALA272
3.531
GLN275
3.110
TRP305
3.939
ASN306
4.284
LEU309
3.566
ILE310
4.257
PHE313
3.552
ARG316
3.224
ILE324
4.495
Residue
Distance (Å)
LEU325
4.756
LEU326
3.122
ALA327
2.444
THR328
4.989
VAL342
3.818
ILE345
3.426
PHE346
3.871
VAL349
4.158
CYS432
3.453
HIS435
3.504
LEU436
3.332
PHE439
3.905
References  Top
REF 1 Defining the communication between agonist and coactivator binding in the retinoid X receptor Alpha ligand binding domain. J Biol Chem. 2014 Jan 10;289(2):814-26.
REF 2 Identification of a PPARdelta agonist with partial agonistic activity on PPARgamma. Bioorg Med Chem Lett. 2009 Jul 1;19(13):3550-4.

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