Human ecto-5'-nucleotidase (CD73) in complex with aopcp derivative AB680 (compound 55 in publication) in the closed form (crystal form III)

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 26% strand (DSSP).

Ligands and binding sites

• QDH · [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid · ligand · chains A
• ZN · Zinc ion · metal · 2 copies · chains A
• CA · Calcium ion · metal · chains A

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

Pockets

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

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

• 6Z9D · Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative AB680 (compound 55 in… · the same entry in another collection · chain A against A, TM-score 1.00
• P21589 · AlphaFold monomer V2.0 prediction for 5'-nucleotidase (P21589) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P21589
• Elsewhere: RCSB PDB 6Z9D · PDBe 6Z9D · UniProt P21589