MolNFT v1 · #106033 · protein
Crystal structure of S39D HDAC8 in complex with a largazole analogue.
4RN0 · Histone deacetylase 8: “Crystal structure of S39D HDAC8 in complex with a largazole analogue.”. X-ray diffraction, 3 ligands (L6G, K, ZN), 5 pockets (best druggability 0.80). MolNFT v1 #106033 on GenesisL1: 3D structure, binding…
- PDB
- 4RN0
- Type
- protein
- Length
- 721 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone deacetylase 8
- EC
- 3.5.1.98
- UniProt
- Q9BY41
- Ligands
- L6G, K, ZN
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone deacetylase 8 (EC 3.5.1.98) | protein | 359 | 41% helix, 13% strand | Q9BY41 |
| B | Histone deacetylase 8 (EC 3.5.1.98) | protein | 362 | 41% helix, 14% strand | Q9BY41 |
Ligands and binding sites
- L6G · (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 4 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- IMD · Imidazole · additive · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1072 | 0.80 | 0.81 | 100 | L6G, IMD |
| 2 | 76 | 0.75 | 0.97 | 24 | empty |
| 3 | 61 | 0.31 | 0.75 | 13 | empty |
| 4 | 53 | 0.29 | 0.75 | 17 | empty |
| 5 | 54 | 0.25 | 0.73 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 818 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4RN0 · Crystal structure of S39D HDAC8 in complex with a largazole analogue. · the same entry in another collection · chain A against A, TM-score 1.00
- Q9BY41 · AlphaFold monomer V2.0 prediction for histone deacetylase 8 (Q9BY41) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q9BY41
- Elsewhere: RCSB PDB 4RN0 · PDBe 4RN0 · UniProt Q9BY41
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