Sr CA(2+)-ATPase in the HNE2 state complexed with the thapsigargin derivative boc-12ADT.

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).

Ligands and binding sites

• AD4 · (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-3, 3A-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3, 3A,4,5,6,6A,7,8,9B-decahydroazuleno[4,5-B] furan-4-yl 12-[(tert-butoxycarbonyl)amino] dodecanoate · ligand · chains A
• ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains A
• MG · Magnesium ion · metal · 2 copies · chains A
• NA · Sodium ion · metal · chains A

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

Pockets

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

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

• 2BY4 · SR Ca(2+)-ATPase in the HnE2 state complexed with the thapsigargin derivative Boc-12ADT. · 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 A against A, TM-score 0.96

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 2BY4 · PDBe 2BY4 · UniProt P04191