MolNFT v1 · #188663 · protein

Crystal structure of human GSK3B in complex with ARN1484

7U36 · Glycogen synthase kinase-3 beta: “Crystal structure of human GSK3B in complex with ARN1484”. X-ray diffraction, 2 ligands (L7W, CL), 8 pockets (best druggability 0.81). MolNFT v1 #188663 on GenesisL1: 3D structure, binding sites and…

PDB: 7U36
Type: protein
Length: 696 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glycogen synthase kinase-3 beta
EC: 2.7.11.26, 2.7.11.1
UniProt: P49841
Ligands: L7W, CL
Pockets: 8 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 34% 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	350	35% helix, 18% strand	P49841
B	Glycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1)	protein	346	34% helix, 20% strand	P49841

Ligands and binding sites

L7W · (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl) pyrrolidine-3-carboxamide · ligand · 2 copies · chains A, B
CL · Chloride ion · ion · 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	936	0.81	0.82	80	L7W
2	939	0.80	0.82	78	L7W
3	141	0.69	0.90	31	empty
4	123	0.42	0.76	25	empty
5	58	0.38	0.80	12	empty

Interfaces

1 interface between chains.

A–B · 1507 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

7U36 · Crystal structure of human GSK3B in complex with ARN1484 · the same entry in another collection · chain A against A, TM-score 1.00
P49841 · AlphaFold monomer V2.0 prediction for glycogen synthase kinase-3 beta (P49841) · a predicted model of the same protein · chain B 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 P49841
Elsewhere: RCSB PDB 7U36 · PDBe 7U36 · UniProt P49841

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