Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82146 | Target Info | |||
| Target Name | Retinoic acid receptor gamma (RARG) | ||||
| Synonyms | RAR-gamma; Nuclear receptor subfamily 1 group B member 3; NR1B3 | ||||
| Target Type | Successful Target | ||||
| Gene Name | RARG | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-Fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-YL)-acetylamino]-benzoic acid | Ligand Info | |||
| Canonical SMILES | CC1(CCC(C2=C1C=CC(=C2)C(C(=O)NC3=C(C=C(C=C3)C(=O)O)F)O)(C)C)C | ||||
| InChI | 1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1 | ||||
| InChIKey | AANFHDFOMFRLLR-IBGZPJMESA-N | ||||
| PubChem Compound ID | 445460 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4LBD LIGAND-BINDING DOMAIN OF THE HUMAN RETINOIC ACID RECEPTOR GAMMA BOUND TO THE SYNTHETIC AGONIST BMS961 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
LSPQLEELIT
191 KVSKAHQETF201 PSLCQLGKYT211 TNSSADHRVQ221 LDLGLWDKFS231 ELATKCIIKI 241 VEFAKRLPGF251 TGLSIADQIT261 LLKAACLDIL271 MLRICTRYTP281 EQDTMTFSDG 291 LTLNRTQMHN301 AGFGPLTDLV311 FAFAGQLLPL321 EMDDTETGLL331 SAICLICGDR 341 MDLEEPEKVD351 KLQEPLLEAL361 RLYARRRRPS371 QPYMFPRMLM381 KITDLRGIST 391 KGAERAITLK401 MEIPGPMPPL411 IREMLEN
|
|||||
|
|
PHE201
3.837
TRP227
3.926
PHE230
3.267
LEU233
3.868
ALA234
3.281
CYS237
3.462
LEU268
4.104
LEU271
3.085
MET272
2.913
ARG274
4.008
ILE275
3.534
ARG278
2.958
THR287
4.658
|
|||||
| PDB ID: 1EXX ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE INACTIVE S-ENANTIOMER BMS270395. | ||||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [2] |
| PDB Sequence |
LSPQLEELIT
191 KVSKAHQETF201 PSLCQLGKYT211 TNSSADHRVQ221 LDLGLWDKFS231 ELATKCIIKI 241 VEFAKRLPGF251 TGLSIADQIT261 LLKAACLDIL271 MLRICTRYTP281 EQDTMTFSDG 291 LTLNRTQMHN301 AGFGPLTDLV311 FAFAGQLLPL321 EMDDTETGLL331 SAICLICGDR 341 MDLEEPEKVD351 KLQEPLLEAL361 RLYARRRRPS371 QPYMFPRMLM381 KITDLRGIST 391 KGAERAITLK401 MEIPGPMPPL411 IREMLE
|
|||||
|
|
PHE201
3.224
TRP227
4.305
PHE230
3.106
LEU233
3.835
ALA234
3.193
CYS237
3.713
LEU268
3.740
LEU271
3.405
MET272
3.186
ARG274
4.440
ILE275
3.547
ARG278
3.400
PHE288
3.399
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformational adaptation of agonists to the human nuclear receptor RAR gamma. Nat Struct Biol. 1998 Mar;5(3):199-202. | ||||
| REF 2 | Enantiomer discrimination illustrated by high-resolution crystal structures of the human nuclear receptor hRARgamma. Proc Natl Acad Sci U S A. 2000 Jun 6;97(12):6322-7. | ||||
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