MolNFT v1 · #83008 · protein

Tankyrase in complex with 2-hydroxy-4-methylquinoline

3W51 · Tankyrase-2: “Tankyrase in complex with 2-hydroxy-4-methylquinoline”. X-ray diffraction, 3 ligands (AJ2, ZN, SO4), 6 pockets (best druggability 0.74). MolNFT v1 #83008 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3W51
Type: protein
Length: 418 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tankyrase-2
EC: 2.4.2.30
UniProt: Q9H2K2
Ligands: AJ2, ZN, SO4
Pockets: 6 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Tankyrase-2 (EC 2.4.2.30)	protein	209	24% helix, 30% strand	Q9H2K2

Ligands and binding sites

AJ2 · 4-methylquinolin-2-ol · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 4 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	236	0.74	0.89	44	SO4
2	101	0.60	0.87	22	AJ2
3	92	0.58	0.87	20	AJ2
4	162	0.52	0.79	22	empty
5	121	0.47	0.78	24	SO4

Interfaces

1 interface between chains.

A–B · 652 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

3W51 · Tankyrase in complex with 2-hydroxy-4-methylquinoline · 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 Q9H2K2
Elsewhere: RCSB PDB 3W51 · PDBe 3W51 · UniProt Q9H2K2

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