Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl- cmpcp derivative, compound 16 in paper) in the open state

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 26% strand (DSSP).

Ligands and binding sites

• BOI · [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-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

3 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

• 7QGM · Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative… · 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 0.97

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 7QGM · PDBe 7QGM · UniProt P21589