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GSK3-beta in complex with compound (S)-5C

Analyse GSK3-beta in complex with compound (S)-5C in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7B6F
Type
protein
Length
347 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, 2.7.11.1
UniProt
P49841
Ligands
SZW, SO4
Pockets
3 · best druggability 0.66

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 19% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AGlycogen synthase kinase-3 beta (EC 2.7.11.26, 2.7.11.1)protein34735% helix, 19% strandP49841

Ligands and binding sites

  • SZW · 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile · ligand · chains A
  • SO4 · Sulfate ion · ion · 2 copies · chains A
  • EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12410.660.8325SZW
2990.370.7523empty
3670.330.7620empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

  • 7B6F · GSK3-beta in complex with compound (S)-5c · 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 A against A, TM-score 0.98

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