Calcium in PDB 7jv9: Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12

All present enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12:
3.1.3.5;

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12, PDB code: 7jv9 was solved by P.Gibbons, X.Du, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	115.97 / 2.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	231.933, 93.794, 54.922, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 27.9

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12 also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Calcium atom in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12 (pdb code 7jv9). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12, PDB code: 7jv9:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:42.5 occ:0.70 O A:ASN213 2.2 57.2 1.0 O A:GLY298 2.4 38.8 1.0 OD2 A:ASP237 2.4 60.9 1.0 OD1 A:ASP237 2.5 48.0 1.0 CG A:ASP237 2.8 43.5 1.0 C A:GLY298 3.2 51.1 1.0 NZ A:LYS208 3.3 85.4 1.0 C A:ASN213 3.5 44.7 1.0 CA A:GLY298 4.0 51.4 1.0 N A:ASN299 4.1 53.0 1.0 O A:GLY235 4.2 50.0 1.0 O A:ARG297 4.3 49.8 1.0 CA A:LYS214 4.3 38.1 1.0 N A:LYS214 4.3 40.0 1.0 CB A:ASP237 4.3 38.4 1.0 CA A:ASN299 4.4 50.3 1.0 OD1 A:ASN299 4.4 58.2 1.0 CA A:ASN213 4.5 40.3 1.0 CE A:LYS208 4.7 74.9 1.0 N A:ILE215 4.7 33.9 1.0 CB A:ASN213 4.9 42.3 1.0

Calcium binding site 2 out of 2 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca603 b:46.9 occ:0.70 O B:ASN213 2.3 48.8 1.0 O B:GLY298 2.4 50.8 1.0 OD2 B:ASP237 2.4 56.4 1.0 OD1 B:ASP237 2.5 54.3 1.0 CG B:ASP237 2.8 51.0 1.0 C B:GLY298 3.3 51.1 1.0 C B:ASN213 3.5 47.1 1.0 CA B:GLY298 4.0 49.4 1.0 N B:ASN299 4.1 50.0 1.0 O B:GLY235 4.1 61.0 1.0 O B:ARG297 4.3 57.0 1.0 CB B:ASP237 4.3 50.3 1.0 CA B:LYS214 4.3 41.2 1.0 N B:LYS214 4.3 44.5 1.0 CA B:ASN299 4.4 50.6 1.0 OD1 B:ASN299 4.5 55.1 1.0 CA B:ASN213 4.5 46.6 1.0 N B:ILE215 4.7 40.8 1.0 CB B:ASN213 5.0 47.3 1.0

X.Du, J.Moore, B.R.Blank, J.Eksterowicz, D.Sutimantanapi, N.Yuen, T.Metzger, B.Chan, T.Huang, X.Chen, Y.Chen, F.Duong, W.Kong, J.H.Chang, J.Sun, T.Zavorotinskaya, Q.Ye, M.R.Junttila, C.Ndubaku, L.S.Friedman, V.R.Fantin, D.Sun. Orally Bioavailable Small-Molecule CD73 Inhibitor (Op-5244) Reverses Immunosuppression Through Blockade of Adenosine Production. J.Med.Chem. V. 63 10433 2020.
ISSN: ISSN 0022-2623
PubMed: 32865411
DOI: 10.1021/ACS.JMEDCHEM.0C01086