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Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 8
Analyse Crystal structure of Schistosoma mansoni HDAC8 complexed with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6HTZ
- Type
- protein
- Length
- 1,629 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.841
- Source
- Schistosoma mansoni
- Molecule
- Histone deacetylase
- EC
- 3.5.1.98
- UniProt
- A5H660
- Ligands
- GRK, K, ZN
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · resolution 1.841 · 4 distinct chains · 42% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone deacetylase (EC 3.5.1.98) | protein | 401 | 42% helix, 12% strand | A5H660 |
| B | Histone deacetylase (EC 3.5.1.98) | protein | 413 | 42% 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 | 400 | 42% helix, 13% strand | A5H660 |
Ligands and binding sites
- GRK · 4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino) benzamide · ligand · 4 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 · 25 copies · chains A, B, C, D
- GOL · Glycerol · additive · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1118 | 0.80 | 0.82 | 127 | GRK, DMF, GOL |
| 2 | 1096 | 0.80 | 0.81 | 112 | ZN, GRK, DMF, GOL |
| 3 | 479 | 0.63 | 0.76 | 47 | DMF |
| 4 | 378 | 0.62 | 0.78 | 45 | DMF |
| 5 | 208 | 0.47 | 0.74 | 28 | empty |
Interfaces
4 interfaces between chains.
- C–D · 1037 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 950 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 353 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 324 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6HTZ · Crystal structure of schistosoma mansoni HDAC8 complexed with a benzohydroxamate… · 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 6HTZ · PDBe 6HTZ · UniProt A5H660
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