MolNFT v1 · #161378 · protein
Human SIRT2 in complex with ADP-ribose and the inhibitor quercetin
6QCN · NAD-dependent protein deacetylase sirtuin-2: “Human SIRT2 in complex with ADP-ribose and the inhibitor quercetin”. X-ray diffraction, 3 ligands (AR6, QUE, ZN), 7 pockets (best druggability 0.80). MolNFT v1 #161378 on GenesisL1: 3D…
- PDB
- 6QCN
- Type
- protein
- Length
- 599 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD-dependent protein deacetylase sirtuin-2
- EC
- 3.5.1.-
- UniProt
- Q8IXJ6
- Ligands
- AR6, QUE, ZN
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD-dependent protein deacetylase sirtuin-2 (EC 3.5.1.-) | protein | 299 | 36% helix, 17% strand | Q8IXJ6 |
| B | NAD-dependent protein deacetylase sirtuin-2 (EC 3.5.1.-) | protein | 300 | 38% helix, 16% strand | Q8IXJ6 |
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
- QUE · 3,5,7,3',4'-pentahydroxyflavone · ligand · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 420 | 0.80 | 0.88 | 58 | AR6 |
| 2 | 473 | 0.79 | 0.86 | 60 | AR6 |
| 3 | 601 | 0.65 | 0.75 | 47 | QUE |
| 4 | 245 | 0.52 | 0.76 | 39 | empty |
| 5 | 112 | 0.47 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1028 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6QCN · Human Sirt2 in complex with ADP-ribose and the inhibitor quercetin · 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 Q8IXJ6
- Elsewhere: RCSB PDB 6QCN · PDBe 6QCN · UniProt Q8IXJ6
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