MolNFT v1 · #142744 · protein

Crystal structure of GSK3BETA complexed with morin

6AE3 · Glycogen synthase kinase-3 beta: “Crystal structure of GSK3BETA complexed with morin”. X-ray diffraction, 1 ligand (MRI), 16 pockets (best druggability 0.80). MolNFT v1 #142744 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 6AE3
Type: protein
Length: 1,357 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glycogen synthase kinase-3 beta
EC: 2.7.11.26, 2.7.11.1
UniProt: Q9WV60
Ligands: MRI
Pockets: 16 · best druggability 0.80

Structure

x-ray diffraction · 4 distinct chains · 36% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1)	protein	348	36% helix, 19% strand	Q9WV60
B	Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1)	protein	344	36% helix, 19% strand	Q9WV60
C	Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1)	protein	332	38% helix, 18% strand	Q9WV60
D	Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1)	protein	333	36% helix, 19% strand	Q9WV60

Ligands and binding sites

MRI · 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl) chromen-4-one · ligand · 2 copies · chains A, B
GOL · Glycerol · additive · 4 copies · chains A, B, C, D

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

Pockets

16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	775	0.80	0.83	57	empty
2	544	0.79	0.85	62	MRI
3	337	0.78	0.88	38	MRI
4	462	0.75	0.84	46	empty
5	392	0.75	0.85	33	empty

Interfaces

3 interfaces between chains.

A–B · 1068 Å² buried · 31 hydrogen bonds · protein-protein
C–D · 675 Å² buried · 7 hydrogen bonds · protein-protein
B–C · 305 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (phosphorylation).

Compared structures

6AE3 · Crystal structure of GSK3beta complexed with Morin · the same entry in another collection · chain D against D, TM-score 1.00
Q9WV60 · AlphaFold monomer V2.0 prediction for glycogen synthase kinase-3 beta (Q9WV60) · a predicted model of the same protein · chain C against A, TM-score 0.99

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 Q9WV60
Elsewhere: RCSB PDB 6AE3 · PDBe 6AE3 · UniProt Q9WV60

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.