MolNFT v1 · #161371 · protein
Human SIRT6 in complex with ADP-ribose and the activator isoquercetin
6QCE · NAD-dependent protein deacetylase sirtuin-6: “Human SIRT6 in complex with ADP-ribose and the activator isoquercetin”. X-ray diffraction, 4 ligands (AR6, HW2, ZN), 5 pockets (best druggability 0.81). MolNFT v1 #161371 on GenesisL1…
- PDB
- 6QCE
- Type
- protein
- Length
- 559 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD-dependent protein deacetylase sirtuin-6
- EC
- 3.5.1.-
- UniProt
- Q8N6T7
- Ligands
- AR6, HW2, ZN, SO4
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD-dependent protein deacetylase sirtuin-6 (EC 3.5.1.-) | protein | 282 | 30% helix, 15% strand | Q8N6T7 |
| B | NAD-dependent protein deacetylase sirtuin-6 (EC 3.5.1.-) | protein | 277 | 31% helix, 16% strand | Q8N6T7 |
Ligands and binding sites
- AR6 · [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate · ligand · 2 copies · chains A, B
- HW2 · isoquercetin · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 9 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 585 | 0.81 | 0.87 | 73 | AR6, HW2, EDO, SO4 |
| 2 | 467 | 0.77 | 0.85 | 54 | AR6, HW2 |
| 3 | 416 | 0.60 | 0.76 | 53 | SO4 |
| 4 | 182 | 0.55 | 0.79 | 31 | empty |
| 5 | 179 | 0.54 | 0.79 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 1112 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6QCE · Human Sirt6 in complex with ADP-ribose and the activator isoquercetin · 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 Q8N6T7
- Elsewhere: RCSB PDB 6QCE · PDBe 6QCE · UniProt Q8N6T7
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