5G5W
Structure guided design and discovery of Indazole ethers as highly potent, non-steroidal Glucocorticoid receptor modulators
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | GLUCOCORTICOID RECEPTOR | polymer | 280 | 32187.1 | 1 | UniProt (P04150) Pfam (PF00104) | HOMO SAPIENS (HUMAN) | GR, NUCLEAR RECEPTOR SUBFAMILY 3 GROUP C MEMBER 1 |
| 2 | B (B) | NUCLEAR RECEPTOR COACTIVATOR 2 | polymer | 14 | 1708.9 | 1 | UniProt (Q15596) | HOMO SAPIENS | NCOA-2, CLASS E BASIC HELIX-LOOP-HELIX PROTEIN 75, BHLHE75, TRANSCRIPTIONAL INTERMEDIARY FACTOR 2, HTIF2, NCOA2 |
| 3 | C (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 4 | D (A) | 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide | non-polymer | 457.4 | 1 | Chemie (R8C) | |||
| 5 | E, F (A, B) | water | water | 18.0 | 134 | Chemie (HOH) |
Sequence modifications
A: 500 - 777 (UniProt: P04150)
| PDB | External Database | Details |
|---|---|---|
| Gly 498 | - | expression tag |
| Ser 499 | - | expression tag |
| Asp 517 | Asn 517 | engineered mutation |
| Met 571 | Val 571 | engineered mutation |
| Ser 602 | Phe 602 | engineered mutation |
| Asp 638 | Cys 638 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 33896.1 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 519.5 | |
| All* | Total formula weight | 34415.6 |
