Crystal structure of the calcium pump with amppcp in the absence of calcium

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).

Ligands and binding sites

• PTY · Phosphatidylethanolamine · ligand · 2 copies · chains A
• ACE · Acetyl group · ligand · chains A
• ACP · Phosphomethylphosphonic acid adenylate ester · 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
• 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

11 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

• 2DQS · Crystal structure of the calcium pump with amppcp in the absence of calcium · 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 2DQS · PDBe 2DQS · UniProt P04191