Crystal structure of the E2 magnesium fluoride complex of the (sr) CA2+-ATPase with bound cpa and amppcp

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).

Ligands and binding sites

• MF4 · Tetrafluoromagnesate(2-) · ligand · 2 copies · chains A, B
• CZA · (6ar,11as,11br)-10-acetyl-9-hydroxy-7,7-dimethyl-2,6, 6A,7,11A,11B-hexahydro-11H-pyrrolo[1',2':2, 3]isoindolo[4,5,6-cd]indol-11-one · ligand · 2 copies · chains A, B
• ACP · Phosphomethylphosphonic acid adenylate ester · ligand · 2 copies · chains A, B
• MN · Manganese (II) ion · metal · 3 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B
• K · Potassium ion · metal · 2 copies · chains A, B
• ACT · Acetate ion · additive · 4 copies · chains A, B

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

Pockets

20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 255 Ų buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 3FGO · Crystal Structure of the E2 magnesium fluoride complex of the (SR) Ca2+-ATPase with bound… · the same entry in another collection · chain A against A, TM-score 1.00
• P04191 · AlphaFold monomer V2.0 prediction for SARCOPLASMIC/ENDOPLASMIC reticulum calcium ATPase 1… · a predicted model of the same protein · chain B against A, TM-score 0.92

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 P04191
• Elsewhere: RCSB PDB 3FGO · PDBe 3FGO · UniProt P04191