7P2U
Crystal structure of Schistosoma mansoni HDAC8 in complex with a 3-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Histone deacetylase 8 | polymer | 440 | 49834.2 | 1 | UniProt (A5H660) | Schistosoma mansoni (Blood fluke) | |
| 2 | B (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 3 | C, D, E (A) | POTASSIUM ION | non-polymer | 39.1 | 3 | Chemie (K) | |||
| 4 | F (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 5 | G (A) | L(+)-TARTARIC ACID | non-polymer | 150.1 | 1 | Chemie (TLA) | |||
| 6 | H (A) | 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide | non-polymer | 468.0 | 1 | Chemie (4WB) | |||
| 7 | I (A) | water | water | 18.0 | 166 | Chemie (HOH) |
Sequence modifications
A: 1 - 440 (UniProt: A5H660)
| PDB | External Database | Details |
|---|---|---|
| Lys 395 | Glu 395 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 49834.2 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 836.3 | |
| All* | Total formula weight | 50670.5 |
