Crystal structure of the sr CA2+-ATPase with bound cpa and tg

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).

Ligands and binding sites

• ACE · Acetyl group · ligand · chains A
• TG1 · Octanoic acid [3S-[3alpha, 3abeta, 4alpha, 6beta, 6abeta, 7beta, 8alpha(z), 9balpha]]-6-(acetyloxy)-2,3, -3A,4,5,6,6A,7,8,9B-decahydro-3,3A-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester · ligand · chains A
• 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 · chains A

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

Pockets

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

Modifications

Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).

Compared structures

• 2EAT · Crystal structure of the SR CA2+-ATPASE with bound CPA and TG · 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 0.95

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 2EAT · PDBe 2EAT · UniProt P04191