Crystal structure of protein phosphatase-1 bound to the natural toxin inhibitor tautomycin

Structure

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

Ligands and binding sites

• E7B · (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid · ligand · 2 copies · chains A, B
• MN · Manganese (II) ion · metal · 4 copies · chains A, B
• NA · Sodium ion · metal · chains A
• AZI · Azide ion · ion · 6 copies · chains A, B
• CL · Chloride ion · ion · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 688 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

• 3E7B · Crystal Structure of Protein Phosphatase-1 Bound to the natural toxin inhibitor Tautomycin · the same entry in another collection · chain A against A, TM-score 1.00
• P62136 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein phosphatase PP1-alpha… · a predicted model of the same protein · 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 P62136
• Elsewhere: RCSB PDB 3E7B · PDBe 3E7B · UniProt P62136