Research workbench
Crystal structure of schistosoma mansoni HDAC8 complexed with quisinostat
Analyse Crystal structure of schistosoma mansoni HDAC8 complexed with quisinostat in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6HSH
- Type
- protein
- Length
- 1,634 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone deacetylase
- EC
- 3.5.1.98
- UniProt
- A5H660
- Ligands
- GOK, K, ZN
- Pockets
- 14 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone deacetylase (EC 3.5.1.98) | protein | 404 | 42% helix, 12% strand | A5H660 |
| B | Histone deacetylase (EC 3.5.1.98) | protein | 410 | 43% helix, 12% strand | A5H660 |
| C | Histone deacetylase (EC 3.5.1.98) | protein | 415 | 42% helix, 13% strand | A5H660 |
| D | Histone deacetylase (EC 3.5.1.98) | protein | 405 | 42% helix, 13% strand | A5H660 |
Ligands and binding sites
- GOK · 2-[4-[[(1-methylindol-3-yl) methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide · ligand · 6 copies · chains A, B, C, D
- K · Potassium ion · metal · 8 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- DMF · Dimethylformamide · additive · 27 copies · chains A, B, C, D
- GOL · Glycerol · additive · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1128 | 0.80 | 0.81 | 117 | GOK, DMF, GOL |
| 2 | 1181 | 0.79 | 0.80 | 113 | ZN, GOK, GOL |
| 3 | 475 | 0.64 | 0.77 | 55 | DMF |
| 4 | 330 | 0.61 | 0.78 | 45 | DMF |
| 5 | 100 | 0.48 | 0.81 | 19 | DMF |
Interfaces
4 interfaces between chains.
- C–D · 1042 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 853 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 398 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 369 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6HSH · Crystal structure of Schistosoma mansoni HDAC8 complexed with Quisinostat · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt A5H660
- Elsewhere: RCSB PDB 6HSH · PDBe 6HSH · UniProt A5H660
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