MolNFT v1 · #151611 · protein
Crystal structure of schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 2
6HSZ · Histone deacetylase: “Crystal structure of schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 2”. X-ray diffraction, 3 ligands (GOW, K, ZN), 10 pockets (best druggability 0.80). MolNFT v1 #151611 on GenesisL1: 3D…
- PDB
- 6HSZ
- Type
- protein
- Length
- 1,619 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
- GOW, K, ZN
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone deacetylase (EC 3.5.1.98) | protein | 395 | 43% helix, 13% strand | A5H660 |
| B | Histone deacetylase (EC 3.5.1.98) | protein | 412 | 42% helix, 12% strand | A5H660 |
| C | Histone deacetylase (EC 3.5.1.98) | protein | 415 | 42% helix, 12% strand | A5H660 |
| D | Histone deacetylase (EC 3.5.1.98) | protein | 397 | 43% helix, 13% strand | A5H660 |
Ligands and binding sites
- GOW · 3-benzamido-4-methyl-~{N}-oxidanyl-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
- GOL · Glycerol · additive · 7 copies · chains A, 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1069 | 0.80 | 0.81 | 120 | ZN, GOW |
| 2 | 1154 | 0.77 | 0.79 | 112 | GOL |
| 3 | 375 | 0.61 | 0.77 | 49 | empty |
| 4 | 321 | 0.55 | 0.75 | 38 | empty |
| 5 | 115 | 0.52 | 0.82 | 24 | GOW |
Interfaces
4 interfaces between chains.
- A–B · 983 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 967 Ų buried · 9 hydrogen bonds · protein-protein
- B–D · 311 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 272 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6HSZ · 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 6HSZ · PDBe 6HSZ · UniProt A5H660
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