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 T94085 Target Info
Target Name Retinoic acid receptor alpha (RARA)
Synonyms RAR-alpha; RAR alpha; Nuclear receptor subfamily 1 group B member 1; NR1B1
Target Type Clinical trial Target
Gene Name RARA
Biochemical Class Nuclear hormone receptor
UniProt ID
RARA_HUMAN
Ligand General Information  Top
Ligand Name 4-[(4,4-Dimethyl-1,2,3,4-tetrahydro-[1,2']binapthalenyl-7-carbonyl)-amino]-benzoic acid Ligand Info
Canonical SMILES CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
InChI 1S/C29H26N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-12,15-17,23H,13-14H2,1-2H3,(H,31,32)(H,33,34)
InChIKey WBEIHCAWTAWTBK-UHFFFAOYSA-N
PubChem Compound ID 1711
Drug Binding Sites of Target  Top
PDB ID: 1DKF      CRYSTAL STRUCTURE OF A HETERODIMERIC COMPLEX OF RAR AND RXR LIGAND-BINDING DOMAINS
Method X-ray diffraction Resolution 2.50 Å Mutation Yes [1]
PDB Sequence
PEVGELIEKV
191
RKAHQETFPA
201
LCQLGKYTTS
214
EQRVSLDIDL
224
WDKFSELSTK
234

CIIKTVEFAK
244
QLPGFTTLTI
254
ADQITLLKAA
264
CLDILILRIC
274
TRYTPEQDTM
284

TFSDGLTLNR
294
TQMHNAGFGP
304
LTDLVFAFAN
314
QLLPLEMDDA
324
ETGLLSAICL
334

ICGDRQDLEQ
344
PDRVDMLQEP
354
LLEALKVYVR
364
KRRPSRPHMF
374
PKMLMKITDL
384

RSISAKGAER
394
VITLKMEIPG
404
SMPPLIQEML
414
EN
Residue
Distance (Å)
PHE199
3.398
TRP225
3.870
PHE228
3.343
SER229
3.075
LEU231
3.587
SER232
3.102
THR233
3.335
CYS235
3.461
ILE236
3.376
LEU266
4.060
LEU269
3.115
ILE270
3.673
ARG272
4.722
ILE273
2.982
Residue
Distance (Å)
ARG276
3.139
THR285
4.848
PHE286
3.350
SER287
2.759
ASP288
4.716
GLY301
3.985
PHE302
3.464
LEU305
3.994
GLY391
3.163
ALA392
4.690
ARG394
4.420
VAL395
3.904
LEU398
3.924
MET406
3.425
PDB ID: 7QAA      Crystal structure of RARalpha/RXRalpha ligand binding domain heterodimer in complex with BMS614 and oleic acid
Method X-ray diffraction Resolution 2.76 Å Mutation No [2]
PDB Sequence
PEVGELIEKV
191
RKAHQETFPA
201
LCQLGKYTTQ
216
RVSLDIDLWD
226
KFSELSTKCI
236

IKTVEFAKQL
246
PGFTTLTIAD
256
QITLLKAACL
266
DILILRICTR
276
YTPEQDTMTF
286

SDGLTLNRTQ
296
MHNAGFGPLT
306
DLVFAFANQL
316
LPLEMDDAET
326
GLLSAICLIC
336

GDRQDLEQPD
346
RVDMLQEPLL
356
EALKVYVRKR
366
RPSRPHMFPK
376
MLMKITDLRS
386

ISAKGAERVI
396
TLKMEIPGSM
406
PPLIQEMLEN
416
Residue
Distance (Å)
PHE199
3.045
TRP225
4.041
PHE228
3.386
SER229
3.131
LEU231
3.775
SER232
3.096
THR233
3.510
CYS235
3.545
ILE236
4.416
LEU266
3.600
LEU269
2.893
ILE270
3.499
ARG272
4.792
ILE273
3.499
Residue
Distance (Å)
ARG276
3.650
PHE286
3.284
SER287
2.731
ASP288
4.893
GLY301
3.919
PHE302
3.382
LEU305
4.064
GLY391
3.281
ALA392
4.917
ARG394
3.952
VAL395
3.719
LEU398
4.214
MET406
3.722
References  Top
REF 1 Crystal structure of a heterodimeric complex of RAR and RXR ligand-binding domains. Mol Cell. 2000 Feb;5(2):289-98.
REF 2 Design and in vitro characterization of RXR variants as tools to investigate the biological role of endogenous rexinoids. J Mol Endocrinol. 2022 Aug 4;69(3):377-390.

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