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GSK3B in complex with inhibitor

Analyse GSK3B in complex with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4ACD
Type: protein
Length: 700 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glycogen synthase kinase-3 beta
EC: 2.7.11.1, 2.7.11.26
UniProt: P49841
Ligands: GR9
Pockets: 8 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Glycogen synthase kinase-3 beta (EC 2.7.11.1, 2.7.11.26)	protein	350	34% helix, 18% strand	P49841

Ligands and binding sites

GR9 · 3-amino-6-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-pyridin-3-ylpyrazine-2-carboxamide · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1031	0.79	0.81	81	GR9
2	935	0.79	0.81	72	GR9
3	89	0.76	0.98	30	empty
4	105	0.46	0.79	23	empty
5	153	0.43	0.75	29	empty

Interfaces

1 interface between chains.

A–B · 1473 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

4ACD · GSK3b in complex with inhibitor · 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 4ACD · PDBe 4ACD · UniProt P49841

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