5VP1
Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C | cGMP-dependent 3',5'-cyclic phosphodiesterase | polymer | 345 | 40232.1 | 3 | UniProt (O00408) Pfam (PF00233) In PDB | Homo sapiens (Human) | Cyclic GMP-stimulated phosphodiesterase,cGSPDE |
| 2 | A, B, C | ZINC ION | non-polymer | 65.4 | 3 | Chemie (ZN) | |||
| 3 | A, B, C | MAGNESIUM ION | non-polymer | 24.3 | 4 | Chemie (MG) | |||
| 4 | A, B, C | N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | non-polymer | 489.4 | 3 | Chemie (9GA) | |||
| 5 | water | water | 18.0 | 271 | Chemie (HOH) |
Sequence modifications
A, B, C: 578 - 919 (UniProt: O00408)
| PDB | External Database | Details |
|---|---|---|
| Gly 575 | - | expression tag |
| His 576 | - | expression tag |
| Ala 577 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 120696.2 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 1761.8 | |
| All* | Total formula weight | 122457.9 |
