Crystal structure of the human dual specificity 1 catalytic domain (C258S) as a maltose binding protein fusion in complex with the designed ar protein MBP3_16

Structure

x-ray diffraction · 2 distinct chains · 47% helix, 16% strand (DSSP).

Ligands and binding sites

• GLY · Glycine · ligand · 3 copies · chains A
• DAL · D-alanine · ligand · chains B
• PO4 · Phosphate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 12 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
• PGE · Triethylene glycol · additive · 3 copies · chains A
• PG4 · Tetraethylene glycol · additive · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 705 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 6D66 · Crystal structure of the human dual specificity 1 catalytic domain (C258S) as a maltose… · the same entry in another collection · chain A against A, TM-score 1.00
• P0AEX9 · AlphaFold monomer V2.0 prediction for MALTOSE/MALTODEXTRIN-binding periplasmic protein… · a predicted model of the same protein · chain A against A, TM-score 0.66
• P28562 · AlphaFold monomer V2.0 prediction for dual specificity protein phosphatase 1 (P28562) · a predicted model of the same protein · chain A against A, TM-score 0.30

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 P0AEX9
• Every structure of UniProt P28562
• Elsewhere: RCSB PDB 6D66 · PDBe 6D66 · UniProt P0AEX9 · UniProt P28562