MolNFT v1 · #128627 · protein

Crystal structure of TNKS2 in complex with 7-chloro-2-{4-[(2- HYDROXYETHYL)(METHYL)AMINO]PHENYL}-3,4-dihydroquinazolin-4-one

5NWG · Tankyrase-2: “Crystal structure of TNKS2 in complex with 7-chloro-2-{4-[(2…”. X-ray diffraction, 3 ligands (9CB, ZN, SO4), 3 pockets (best druggability 0.82). MolNFT v1 #128627 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 5NWG
Type: protein
Length: 416 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tankyrase-2
EC: 2.4.2.30
UniProt: Q9H2K2
Ligands: 9CB, ZN, SO4
Pockets: 3 · best druggability 0.82

Structure

x-ray diffraction · 3 distinct chains · 26% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tankyrase-2 (EC 2.4.2.30)	protein	160	29% helix, 25% strand	Q9H2K2
H, I	Tankyrase-2 (EC 2.4.2.30)	protein	47	6% helix, 43% strand	Q9H2K2
B	Tankyrase-2 (EC 2.4.2.30)	protein	162	29% helix, 25% strand	Q9H2K2

Ligands and binding sites

9CB · 7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one · ligand · 2 copies · chains A, H, B, I
ZN · Zinc ion · metal · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 3 copies · chains A, B, I
GOL · Glycerol · additive · chains H

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	592	0.82	0.87	77	SO4, 9CB
2	231	0.63	0.82	35	SO4, 9CB
3	106	0.36	0.74	19	empty

Interfaces

5 interfaces between chains.

B–I · 3106 Å² buried · 67 hydrogen bonds · protein-protein
A–H · 3080 Å² buried · 62 hydrogen bonds · protein-protein
A–B · 572 Å² buried · 2 hydrogen bonds · protein-protein
A–I · 76 Å² buried · 0 hydrogen bonds · protein-protein
H–B · 52 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

5NWG · Crystal structure of TNKS2 in complex with 7-chloro-2-{4-[(2-hydroxyethyl)(methyl)amino]ph… · 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 5NWG · PDBe 5NWG · UniProt Q9H2K2

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