6FYZ
Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor
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) | Histone deacetylase 4 | polymer | 395 | 42797.6 | 3 | UniProt (P56524) Pfam (PF00850) | Homo sapiens (Human) | HD4 |
| 2 | D, H, L (A, B, C) | (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide | non-polymer | 337.3 | 3 | Chemie (EBE) | |||
| 3 | E, F, I, J, M... (A, B, C) | ZINC ION | non-polymer | 65.4 | 6 | Chemie (ZN) | |||
| 4 | G, K, O (A, B, C) | SODIUM ION | non-polymer | 23.0 | 3 | Chemie (NA) | |||
| 5 | P, Q, R (A, B, C) | water | water | 18.0 | 230 | Chemie (HOH) |
Sequence modifications
A, B, C: 648 - 1033 (UniProt: P56524)
| PDB | External Database | Details |
|---|---|---|
| Met 645 | - | initiating methionine |
| 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 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 128392.9 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 1473.5 | |
| All* | Total formula weight | 129866.4 |
