7P2T
Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine derivative
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, D (A, B, C, D) | Histone deacetylase 8 | polymer | 440 | 49834.2 | 4 | UniProt (A5H660) Pfam (PF00850) | Schistosoma mansoni (Blood fluke) | |
| 2 | E, I, N, T (A, B, C, D) | ZINC ION | non-polymer | 65.4 | 4 | Chemie (ZN) | |||
| 3 | F, G, J, K, L... (A, B, C, D) | POTASSIUM ION | non-polymer | 39.1 | 10 | Chemie (K) | |||
| 4 | H, M, Q, X (A, B, C, D) | 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide | non-polymer | 485.4 | 4 | Chemie (4VX) | |||
| 5 | R, Y (C, D) | TRIS-HYDROXYMETHYL-METHYL-AMMONIUM | non-polymer | 122.1 | 2 | Chemie (144) | |||
| 6 | W (D) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 7 | AA, BA, CA, Z (B, C, D, A) | water | water | 18.0 | 62 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 1 - 440 (UniProt: A5H660)
| PDB | External Database | Details |
|---|---|---|
| Lys 395 | Glu 395 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 199336.9 | |
| Non-Polymers* | Number of molecules | 21 |
| Total formula weight | 2874.0 | |
| All* | Total formula weight | 202210.9 |
