5A2S
Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors
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) | HISTONE DEACETYLASE 4 | polymer | 395 | 42755.6 | 2 | UniProt (P56524) Pfam (PF00850) | HOMO SAPIENS (HUMAN) | HD4 |
| 2 | C, G (A, B) | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide | non-polymer | 367.3 | 2 | Chemie (OTF) | |||
| 3 | D, E, H, I (A, B) | ZINC ION | non-polymer | 65.4 | 4 | Chemie (ZN) | |||
| 4 | F, J (A, B) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 5 | K, L (A, B) | water | water | 18.0 | 87 | Chemie (HOH) |
Sequence modifications
A, B: 648 - 1033 (UniProt: P56524)
| PDB | External Database | Details |
|---|---|---|
| Met 645 | - | expression tag |
| Gly 646 | - | expression tag |
| Ser 647 | - | expression tag |
| His 1034 | - | expression tag |
| His 1035 | - | expression tag |
| His 1036 | - | expression tag |
| His 1037 | - | expression tag |
| His 1038 | - | expression tag |
| His 1039 | - | expression tag |
| Ala 728 | Leu 728 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 85511.1 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1042.3 | |
| All* | Total formula weight | 86553.4 |
