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 T61657 Target Info
Target Name Retinoic acid receptor beta (RARB)
Synonyms RAR-epsilon; RAR-beta; Nuclear receptor subfamily 1 group B member 2; NR1B2; HBV-activated protein; HAP
Target Type Successful Target
Gene Name RARB
Biochemical Class Nuclear hormone receptor
UniProt ID
RARB_HUMAN
Ligand General Information  Top
Ligand Name TTNPB Ligand Info
Canonical SMILES CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
InChI 1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
InChIKey FOIVPCKZDPCJJY-JQIJEIRASA-N
PubChem Compound ID 5289501
Drug Binding Sites of Target  Top
PDB ID: 4DM6      Crystal structure of RARb LBD homodimer in complex with TTNPB
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
ESYEMTAELD
187
DLTEKIRKAH
197
QETFPSLCQL
207
GKYTTNSSAD
217
HRVRLDLGLW
227

DKFSELATKC
237
IIKIVEFAKR
247
LPGFTGLTIA
257
DQITLLKAAC
267
LDILILRICT
277

RYTPEQDTMT
287
FSDGLTLNRT
297
QMHNAGFGPL
307
TDLVFTFANQ
317
LLPLEMDDTE
327

TGLLSAICLI
337
CGDRQDLEEP
347
TKVDKLQEPL
357
LEALKIYIRK
367
RRPSKPHMFP
377

KILMKITDLR
387
SISAKGAERV
397
ITLKMEIPGS
407
MPPLIQEMLE
417
Residue
Distance (Å)
PHE201
3.008
TRP227
4.231
PHE230
3.530
LEU233
3.568
ALA234
3.541
CYS237
3.949
LEU268
3.867
LEU271
3.217
ILE272
3.576
ARG274
4.464
ILE275
3.546
ARG278
3.113
THR287
4.985
Residue
Distance (Å)
PHE288
3.383
SER289
2.602
ASP290
4.842
GLY303
3.947
PHE304
3.755
LEU307
3.840
GLY393
3.434
ARG396
3.732
VAL397
3.361
LEU400
3.721
MET408
4.888
ILE412
4.297
LEU416
3.687
PDB ID: 1XAP      Structure of the ligand binding domain of the Retinoic Acid Receptor beta
Method X-ray diffraction Resolution 2.10 Å Mutation No [2]
PDB Sequence
AELDDLTEKI
184
RKAHQETFPS
194
LCQLGKYTTN
204
SSADHRVRLD
214
LGLWDKFSEL
224

ATKCIIKIVE
234
FAKRLPGFTG
244
LTIADQITLL
254
KAACLDILIL
264
RICTRYTPEQ
274

DTMTFSDGLT
284
LNRTQMHNAG
294
FGPLTDLVFT
304
FANQLLPLEM
314
DDTETGLLSA
324

ICLICGDRQD
334
LEEPTKVDKL
344
QEPLLEALKI
354
YIRKRRPHMF
367
PKILMKITDL
377

RSISAKGAER
387
VITLKMEIPG
397
SMPPLIQEML
407
EN
Residue
Distance (Å)
PHE192
4.606
TRP218
4.483
PHE221
3.631
LEU224
3.617
ALA225
3.513
CYS228
3.894
LEU259
3.835
LEU262
3.361
ILE263
3.740
ARG265
4.625
ILE266
3.904
ARG269
3.045
THR278
4.806
Residue
Distance (Å)
PHE279
3.362
SER280
2.716
GLY294
4.061
PHE295
3.821
LEU298
4.291
GLY384
4.038
ARG387
3.702
VAL388
3.271
LEU391
3.835
ILE403
4.035
MET406
4.003
LEU407
3.810
References  Top
REF 1 Structural basis for a molecular allosteric control mechanism of cofactor binding to nuclear receptors. Proc Natl Acad Sci U S A. 2012 Mar 6;109(10):E588-94.
REF 2 Rational design of RAR-selective ligands revealed by RARbeta crystal stucture. EMBO Rep. 2004 Sep;5(9):877-82.

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