MolNFT v1 · #119380 · protein
Crystal structure of schistosoma mansoni HDAC8 complexed with 3-benzamido-benzohydroxamate
5FUE · Histone deacetylase 8: “Crystal structure of schistosoma mansoni HDAC8 complexed with 3-benzamido-benzohydroxamate”. X-ray diffraction, 3 ligands (UV4, K, ZN), 10 pockets (best druggability 0.80). MolNFT v1 #119380 on GenesisL1: 3D…
- PDB
- 5FUE
- Type
- protein
- Length
- 1,620 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone deacetylase 8
- UniProt
- A5H660
- Ligands
- UV4, K, ZN
- Pockets
- 10 · 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 8 | protein | 398 | 43% helix, 13% strand | A5H660 |
| B | Histone deacetylase 8 | protein | 412 | 42% helix, 12% strand | A5H660 |
| C | Histone deacetylase 8 | protein | 412 | 42% helix, 12% strand | A5H660 |
| D | Histone deacetylase 8 | protein | 398 | 42% helix, 13% strand | A5H660 |
Ligands and binding sites
- UV4 · 3-(benzoylamino)-N-oxobenzamide · 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
- GOL · Glycerol · additive · 9 copies · chains A, B, C, D
- DMF · Dimethylformamide · additive · 5 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1007 | 0.80 | 0.81 | 108 | UV4, GOL |
| 2 | 1012 | 0.80 | 0.81 | 94 | UV4, GOL |
| 3 | 302 | 0.57 | 0.77 | 33 | DMF |
| 4 | 181 | 0.54 | 0.79 | 22 | empty |
| 5 | 153 | 0.49 | 0.78 | 28 | empty |
Interfaces
4 interfaces between chains.
- A–B · 934 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 931 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 308 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 286 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5FUE · Crystal structure of Schistosoma mansoni HDAC8 complexed with 3… · 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 5FUE · PDBe 5FUE · UniProt A5H660
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