MolNFT v1 · #64696 · protein

GSK3BETA inhibitor complex

3GB2 · Glycogen synthase kinase-3 beta: “GSK3BETA inhibitor complex”. X-ray diffraction, 1 ligand (G3B), 4 pockets (best druggability 0.61). MolNFT v1 #64696 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3GB2
Type: protein
Length: 341 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glycogen synthase kinase-3 beta
EC: 2.7.11.26
UniProt: P49841
Ligands: G3B
Pockets: 4 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Glycogen synthase kinase-3 beta (EC 2.7.11.26)	protein	341	33% helix, 18% strand	P49841

Ligands and binding sites

G3B · 2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole · ligand · chains A

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

Pockets

4 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	243	0.61	0.80	28	G3B
2	52	0.38	0.81	20	empty
3	75	0.31	0.74	16	empty
4	65	0.27	0.73	16	empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

3GB2 · GSK3beta inhibitor complex · 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 P49841
Elsewhere: RCSB PDB 3GB2 · PDBe 3GB2 · UniProt P49841

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