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X-ray crystal structure of human tnks in complex with a small molecule inhibitor

Analyse X-ray crystal structure of human tnks in complex with a small molecule inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4U6A
Type: protein
Length: 205 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tankyrase-1
EC: 2.4.2.30
UniProt: O95271
Ligands: 3DN, ZN
Pockets: 2 · best druggability 0.65

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tankyrase-1 (EC 2.4.2.30)	protein	205	24% helix, 28% strand	O95271

Ligands and binding sites

3DN · 3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one · ligand · chains A
ZN · Zinc ion · metal · chains A
GOL · Glycerol · additive · 5 copies · chains A
EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

2 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	208	0.65	0.84	29	3DN, GOL
2	58	0.36	0.79	16	empty

Compared structures

4U6A · X-ray crystal structure of human TNKS in complex with a small molecule inhibitor · 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 O95271
Elsewhere: RCSB PDB 4U6A · PDBe 4U6A · UniProt O95271

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