5I4V
Discovery of novel, orally efficacious Liver X Receptor (LXR) beta agonists
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, C (A, E) | Oxysterols receptor LXR-beta,Nuclear receptor coactivator 2 | polymer | 270 | 30567.9 | 2 | UniProt (P55055) UniProt (Q15596) Pfam (PF00104) | Homo sapiens (Human) | Liver X receptor beta,Nuclear receptor NER,Nuclear receptor subfamily 1 group H member 2,Ubiquitously-expressed nuclear receptor,NCoA-2,Class E basic helix-loop-helix protein 75,bHLHe75,Transcriptional intermediary factor 2,hTIF2 |
| 2 | B, D (B, F) | Retinoic acid receptor RXR-beta,Nuclear receptor coactivator 2 | polymer | 255 | 28114.3 | 2 | UniProt (P28702) UniProt (Q15596) Pfam (PF00104) | Homo sapiens (Human) | Nuclear receptor subfamily 2 group B member 2,Retinoid X receptor beta,NCoA-2,Class E basic helix-loop-helix protein 75,bHLHe75,Transcriptional intermediary factor 2,hTIF2 |
| 3 | E, F (A, E) | {2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol | non-polymer | 488.5 | 2 | Chemie (67S) | |||
| 4 | G, H, I, J (A, B, E, F) | water | water | 18.0 | 41 | Chemie (HOH) |
Sequence modifications
A, E: 211 - 461 (UniProt: P55055)
A, E: 468 - 480 (UniProt: Q15596)
B, F: 293 - 528 (UniProt: P28702)
B, F: 535 - 547 (UniProt: Q15596)
| PDB | External Database | Details |
|---|---|---|
| His 213 | Gly 212 | engineered mutation |
| Met 214 | Glu 213 | engineered mutation |
| Ala 259 | Gln 258 | engineered mutation |
| Gly 261 | Arg 260 | engineered mutation |
| Ser 262 | Asp 261 | engineered mutation |
| Ser 264 | Arg 263 | engineered mutation |
| Gly 462 | - | linker |
| Ser 463 | - | linker |
| Gly 464 | - | linker |
| Ser 465 | - | linker |
| Gly 466 | - | linker |
| Ser 467 | - | linker |
B, F: 293 - 528 (UniProt: P28702)
| PDB | External Database | Details |
|---|---|---|
| Met 293 | Gly 293 | engineered mutation |
| Gly 529 | - | linker |
| Ser 530 | - | linker |
| Gly 531 | - | linker |
| Ser 532 | - | linker |
| Gly 533 | - | linker |
| Ser 534 | - | linker |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 117364.5 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 977.0 | |
| All* | Total formula weight | 118341.5 |
