Calcium in PDB 6tve: Unliganded Human CD73 (5'-Nucleotidase) in the Open State

All present enzymatic activity of Unliganded Human CD73 (5'-Nucleotidase) in the Open State:
3.1.3.5;

The structure of Unliganded Human CD73 (5'-Nucleotidase) in the Open State, PDB code: 6tve was solved by E.Scaletti, N.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.84 / 1.05
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.316, 131.380, 66.195, 90.00, 90.00, 90.00
R / Rfree (%)	11.8 / 13.3

The structure of Unliganded Human CD73 (5'-Nucleotidase) in the Open State also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Calcium atom in the Unliganded Human CD73 (5'-Nucleotidase) in the Open State (pdb code 6tve). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Unliganded Human CD73 (5'-Nucleotidase) in the Open State, PDB code: 6tve:

Calcium binding site 1 out of 1 in the Unliganded Human CD73 (5'-Nucleotidase) in the Open State


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Unliganded Human CD73 (5'-Nucleotidase) in the Open State within 5.0Å range: probe atom residue distance (Å) B Occ P:Ca601 b:11.1 occ:0.91 O P:HOH771 2.3 19.9 1.0 O P:GLY298 2.3 13.6 1.0 O P:ASN213 2.4 12.4 1.0 O P:HOH991 2.4 14.7 1.0 OD1 P:ASP237 2.4 11.0 1.0 OD2 P:ASP237 2.5 9.8 1.0 O P:HOH1116 2.5 22.9 1.0 CG P:ASP237 2.8 9.6 1.0 C P:GLY298 3.3 13.4 1.0 C P:ASN213 3.5 11.6 1.0 HA3 P:GLY298 3.6 16.8 1.0 HA P:LYS214 3.6 12.0 1.0 HA P:ASN299 3.8 18.3 1.0 CA P:GLY298 4.0 14.0 1.0 HB2 P:ASN213 4.1 18.8 1.0 H P:ILE215 4.2 10.4 1.0 N P:ASN299 4.3 14.5 1.0 HA P:ASN213 4.3 16.3 1.0 O P:GLY235 4.3 11.6 1.0 CB P:ASP237 4.3 8.8 1.0 N P:LYS214 4.4 10.4 1.0 CA P:LYS214 4.4 10.0 1.0 O P:HOH933 4.4 15.0 1.0 CA P:ASN213 4.5 13.6 1.0 HA2 P:GLY298 4.5 16.8 1.0 HE1 P:PHE294 4.5 15.7 1.0 HH21 P:ARG273 4.5 30.9 1.0 CA P:ASN299 4.5 15.2 1.0 O P:HOH1080 4.6 20.3 1.0 O P:ARG297 4.7 18.1 1.0 HB3 P:ASP237 4.7 10.6 1.0 HB2 P:ASP237 4.7 10.6 1.0 HH22 P:ARG273 4.7 30.9 1.0 OD1 P:ASN299 4.8 21.6 1.0 CB P:ASN213 4.8 15.7 1.0 HG2 P:LYS214 4.8 13.7 1.0 N P:ILE215 4.8 8.7 1.0 O P:HOH786 4.8 42.0 1.0 HA2 P:GLY235 4.9 13.7 1.0 NH2 P:ARG273 4.9 25.8 1.0 HD1 P:PHE294 4.9 15.2 1.0 HG13 P:ILE215 4.9 15.8 1.0 HA P:ASP237 5.0 10.3 1.0

S.Bhattarai, J.Pippel, E.R.Scaletti, R.Idris, M.Freundlieb, G.Rolshoven, C.Renn, S.Y.Lee, A.Abdelrahman, H.Zimmermann, A.El-Tayeb, C.E.Muller, N.Strater. 2-Substituted Alpha , Beta Methylene-Adp Derivatives: Potent Competitive Ecto-5'-Nucleotidase (CD73) Inhibitors with Variable Binding Modes. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32045236
DOI: 10.1021/ACS.JMEDCHEM.9B01611