5VP0
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 (A, B, C) | cGMP-dependent 3',5'-cyclic phosphodiesterase | polymer | 345 | 40232.1 | 3 | UniProt (O00408) Pfam (PF00233) | Homo sapiens (Human) | Cyclic GMP-stimulated phosphodiesterase,cGSPDE |
| 2 | D, G, J (A, B, C) | ZINC ION | non-polymer | 65.4 | 3 | Chemie (ZN) | |||
| 3 | E, H, K (A, B, C) | MAGNESIUM ION | non-polymer | 24.3 | 3 | Chemie (MG) | |||
| 4 | F, I, L (A, B, C) | N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide | non-polymer | 458.4 | 3 | Chemie (9GJ) | |||
| 5 | M, N, O (A, B, C) | water | water | 18.0 | 133 | 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 | 9 |
| Total formula weight | 1644.2 | |
| All* | Total formula weight | 122340.4 |
