› 7qga

X-ray diffraction
1.5Å resolution

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

Released:
DOI: 10.2210/pdb7qga/pdb
PDB entry 7qga coloured by chain, front view.
PDB entry 7qga coloured by chain, side view.
PDB entry 7qga coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Activity Relationship of 3-Methylcytidine-5'-α,β-methylenediphosphates as CD73 Inhibitors.
Scortichini M, Idris RM, Moschütz S, Keim A, Salmaso V, Dobelmann C, Oliva P, Losenkova K, Irjala H, Vaittinen S, Sandholm J, Yegutkin GG, Sträter N, Junker A, Müller CE, Jacobson KA
J Med Chem 65 2409-2433 (2022)
PMID: 35080883

Function and Biology Details

Reactions catalysed: 
Thymidylate + H(2)O = thymidine + phosphate
A 5'-ribonucleotide + H(2)O = a ribonucleoside + phosphate
A 2'-deoxyribonucleoside 5'-monophosphate + H(2)O = a 2'-deoxyribonucleoside + phosphate
CMP + H(2)O = cytidine + phosphate
IMP + H(2)O = inosine + phosphate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149316 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
5'-nucleotidase Chain: A
Molecule details ›
Chain: A
Length: 547 amino acids
Theoretical weight: 60.36 KDa
Source organism: Homo sapiens
Expression system: Homo sapiens
UniProt:
  • Canonical: P21589 (Residues: 27-549; Coverage: 95%)
Gene names: NT5, NT5E, NTE
Sequence domains:

Ligands and Environments

4 bound ligands:
Ligand ZN 2 x ZN
Ligand CA 1 x CA
Ligand BOI 1 x BOI
Ligand PG4 2 x PG4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21212
Unit cell:
a: 67.042Å b: 130.046Å c: 66.004Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.165 0.184
Expression system: Homo sapiens

Quick links

Citations

2 review citations

ATP and Adenosine Metabolism in Cancer: Exploitation for Therapeutic Gain.
Yegutkin et al. (2022)
1 more

1 mention without citation

Structure-Activity Relationship of 3-Methylcytidine-5'-α,β-methylenediphosphates as CD73 Inhibitors.
Scortichini et al. (2022)