MolNFT v1 · #85439 · protein

GSK3B in complex with inhibitor

4ACH · Glycogen synthase kinase-3 beta: “GSK3B in complex with inhibitor”. X-ray diffraction, 1 ligand (KDI), 9 pockets (best druggability 0.80). MolNFT v1 #85439 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4ACH
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: KDI
Pockets: 9 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 19% 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, 19% strand	P49841

Ligands and binding sites

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

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

Pockets

9 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	998	0.80	0.81	64	KDI
2	1099	0.80	0.81	74	KDI
3	107	0.75	0.96	26	empty
4	81	0.43	0.80	22	empty
5	92	0.42	0.78	19	empty

Interfaces

1 interface between chains.

A–B · 1442 Å² buried · 14 hydrogen bonds · protein-protein

Compared structures

4ACH · 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 4ACH · PDBe 4ACH · UniProt P49841

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