Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | PMID27336223-Compound-5 | Ligand Info | |||
| Canonical SMILES | CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C | ||||
| InChI | 1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) | ||||
| InChIKey | SZWKGOZKRMMLAJ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2126 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3KMR Crystal structure of RARalpha ligand binding domain in complex with an agonist ligand (Am580) and a coactivator fragment | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
PEVGELIEKV
191 RKAHQETFPA201 LCQLGKYTTN211 NSSEQRVSLD221 IDLWDKFSEL231 STKCIIKTVE 241 FAKQLPGFTT251 LTIADQITLL261 KAACLDILIL271 RICTRYTPEQ281 DTMTFSDGLT 291 LNRTQMHNAG301 FGPLTDLVFA311 FANQLLPLEM321 DDAETGLLSA331 ICLICGDRQD 341 LEQPDRVDML351 QEPLLEALKV361 YVRKRRPSRP371 HMFPKMLMKI381 TDLRSISAKG 391 AERVITLKME401 IPGSMPPLIQ411 EMLE
|
|||||
|
|
PHE199
4.778
TRP225
3.894
PHE228
3.433
SER229
4.915
LEU231
3.645
SER232
3.186
CYS235
3.808
LEU266
3.872
LEU269
3.262
ILE270
3.780
ARG272
4.441
ILE273
3.623
ARG276
2.961
|
|||||
| PDB ID: 7AOS crystal structure of the RARalpha/RXRalpha ligand binding domain heterodimer in complex with a fragment of SRC1 coactivator | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [2] |
| PDB Sequence |
HESYTLTPEV
184 GELIEKVRKA194 HQETFPALCQ204 LGKYTTNNSS214 EQRVSLDIDL224 WDKFSELSTK 234 CIIKTVEFAK244 QLPGFTTLTI254 ADQITLLKAA264 CLDILILRIC274 TRYTPEQDTM 284 TFSDGLTLNR294 TQMHNAGFGP304 LTDLVFAFAN314 QLLPLEMDDA324 ETGLLSAICL 334 ICGDRQDLEQ344 PDRVDMLQEP354 LLEALKVYVR364 KRRPSRPHMF374 PKMLMKITDL 384 RSISAKGAER394 VITLKMEIPG404 SMPPLIQEML414 E
|
|||||
|
|
PHE199
3.230
TRP225
3.849
PHE228
3.400
LEU231
3.564
SER232
3.011
CYS235
3.764
LEU266
3.753
LEU269
3.345
ILE270
3.771
ARG272
4.793
ILE273
3.698
ARG276
3.111
|
|||||
| PDB ID: 7APO Crystal structure of RARalpha ligand binding domain in complex with a fragment of the TIF2 coactivator | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
EVGELIEKVR
192 KAHQETFPAL202 CQLGKYTTNN212 SSEQRVSLDI222 DLWDKFSELS232 TKCIIKTVEF 242 AKQLPGFTTL252 TIADQITLLK262 AACLDILILR272 ICTRYTPEQD282 TMTFSDGLTL 292 NRTQMHNAGF302 GPLTDLVFAF312 ANQLLPLEMD322 DAETGLLSAI332 CLICGDRQDL 342 EQPDRVDMLQ352 EPLLEALKVY362 VRKRRPSRPH372 MFPKMLMKIT382 DLRSISAKGA 392 ERVITLKMEI402 PGSMPPLIQE412 MLE
|
|||||
|
|
PHE199
3.225
TRP225
3.937
PHE228
3.492
SER229
4.812
LEU231
3.537
SER232
3.165
CYS235
3.937
LEU266
3.610
LEU269
3.174
ILE270
3.659
ARG272
4.549
ILE273
3.765
ARG276
3.328
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A unique secondary-structure switch controls constitutive gene repression by retinoic acid receptor. Nat Struct Mol Biol. 2010 Jul;17(7):801-7. | ||||
| REF 2 | Structural Insights into the Interaction of the Intrinsically Disordered Co-activator TIF2 with Retinoic Acid Receptor Heterodimer (RXR/RAR). J Mol Biol. 2021 Apr 30;433(9):166899. | ||||
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