5AAU
Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | ESTROGEN RECEPTOR | polymer | 252 | 28671.6 | 2 | UniProt (P03372) Pfam (PF00104) | HOMO SAPIENS (HUMAN) | ER, ER-ALPHA, ESTRADIOL RECEPTOR, NUCLEAR RECEPTOR SUBFAMILY 3 GROUP A MEMBER 1, ESTROGEN RECEPTOR ALPHA |
| 2 | C, D (A, B) | 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid | non-polymer | 354.8 | 2 | Chemie (XBR) | |||
| 3 | E, F (A, B) | water | water | 18.0 | 227 | Chemie (HOH) |
Sequence modifications
A, B: 307 - 554 (UniProt: P03372)
| PDB | External Database | Details |
|---|---|---|
| Gly 303 | - | expression tag |
| Ser 304 | - | expression tag |
| His 305 | - | expression tag |
| Met 306 | - | expression tag |
| Ser 381 | Cys 381 | engineered mutation |
| Ser 417 | Cys 417 | engineered mutation |
| Ser 536 | Leu 536 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 57343.2 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 709.7 | |
| All* | Total formula weight | 58052.8 |
