› 6ye1

X-ray diffraction
2.66Å resolution

Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A894 (compound 2n in publication) in the closed form (crystal form IV)

Released:
DOI: 10.2210/pdb6ye1/pdb
PDB 6ye1 coloured by chain and viewed from the front.
PDB 6ye1 coloured by chain and viewed from the side.
PDB 6ye1 coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors.
Sharif EU, Kalisiak J, Lawson KV, Miles DH, Newcomb E, Lindsey EA, Rosen BR, Debien LPP, Chen A, Zhao X, Young SW, Walker NP, Sträter N, Scaletti ER, Jin L, Xu G, Leleti MR, Powers JP
J Med Chem 64 845-860 (2021)
PMID: 33399453

Function and Biology Details

Reaction catalysed: 
A 5'-ribonucleotide + H(2)O = a ribonucleoside + phosphate
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
5'-nucleotidase Chains: A, B
Molecule details ›
Chains: A, B
Length: 532 amino acids
Theoretical weight: 59.26 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P21589 (Residues: 27-549; Coverage: 95%)
Gene names: NT5, NT5E, NTE
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand ZN 4 x ZN
Ligand OO2 2 x OO2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P21212
Unit cell:
a: 93.03Å b: 232.12Å c: 53.79Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.193 0.268
Expression system: Escherichia coli

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