MolNFT v1 · #142558 · protein

Tankyrase-2 in complex with compound 15D

6A84: “Tankyrase-2 in complex with compound 15D”. X-ray diffraction, 3 ligands (9SU, ZN, PO4), 1 pocket (best druggability 0.64). MolNFT v1 #142558 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6A84
Type: protein
Length: 209 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: 9SU, ZN, PO4
Pockets: 1 · best druggability 0.64

Structure

x-ray diffraction · 2 distinct chains · 24% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tankyrase-2 (EC 2.4.2.30)	protein	162	29% helix, 25% strand	Q9H2K2
B	Tankyrase-2 (EC 2.4.2.30)	protein	47	6% helix, 45% strand	Q9H2K2

Ligands and binding sites

9SU · 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one · ligand · chains A, B
ZN · Zinc ion · metal · chains A
PO4 · Phosphate ion · ion · chains A
GOL · Glycerol · additive · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	222	0.64	0.83	36	9SU, PO4, GOL

Interfaces

1 interface between chains.

A–B · 3047 Å² buried · 64 hydrogen bonds · protein-protein

Compared structures

6A84 · Tankyrase-2 in complex with compound 15d · 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 6A84 · PDBe 6A84 · UniProt Q9H2K2

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