MolNFT v1 · #112908 · protein

SIRT1/ACTIVATOR/INHIBITOR complex

4ZZI · NAD-dependent protein deacetylase sirtuin-1: “SIRT1/ACTIVATOR/INHIBITOR complex”. X-ray diffraction, 3 ligands (4TQ, 1NS, ZN), 3 pockets (best druggability 0.77). MolNFT v1 #112908 on GenesisL1: 3D structure, binding sites and…

PDB: 4ZZI
Type: protein
Length: 335 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: NAD-dependent protein deacetylase sirtuin-1
EC: 3.5.1.-
UniProt: Q96EB6
Ligands: 4TQ, 1NS, ZN
Pockets: 3 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	NAD-dependent protein deacetylase sirtuin-1 (EC 3.5.1.-)	protein	335	38% helix, 16% strand	Q96EB6

Ligands and binding sites

4TQ · (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide · ligand · chains A
1NS · 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide · ligand · chains A
ZN · Zinc ion · metal · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	854	0.77	0.80	65	1NS
2	106	0.44	0.79	19	empty
3	121	0.39	0.75	19	empty

Compared structures

4ZZI · SIRT1/Activator/Inhibitor Complex · the same entry in another collection · chain A against A, TM-score 1.00
Q96EB6 · AlphaFold monomer V2.0 prediction for NAD-dependent protein deacetylase sirtuin-1 (Q96EB6) · a predicted model of the same protein · chain A against A, TM-score 0.84

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 Q96EB6
Elsewhere: RCSB PDB 4ZZI · PDBe 4ZZI · UniProt Q96EB6

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