Chlorine in PDB 7jv8: Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35

All present enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35:
3.1.3.5;

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35, PDB code: 7jv8 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)	126.17 / 2.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	87.876, 102.354, 129.609, 90.00, 103.22, 90.00
R / Rfree (%)	22 / 27.9

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35 also contains other interesting chemical elements:

Zinc	(Zn)	8 atoms
Calcium	(Ca)	4 atoms

The binding sites of Chlorine atom in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35 (pdb code 7jv8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35, PDB code: 7jv8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:73.2 occ:1.00 CL31 A:VPD604 0.0 73.2 1.0 C30 A:VPD604 1.7 34.9 1.0 N32 A:VPD604 2.6 29.5 1.0 N29 A:VPD604 2.6 29.8 1.0 O A:HOH883 2.8 36.9 1.0 O A:HOH732 3.3 30.1 1.0 OD1 A:ASN390 3.6 23.8 1.0 O A:HOH755 3.6 48.5 1.0 ND2 A:ASN390 3.8 24.3 1.0 C33 A:VPD604 3.9 28.8 1.0 C22 A:VPD604 3.9 29.8 1.0 CA A:GLY393 4.0 20.1 1.0 CB A:PRO498 4.1 20.6 1.0 CG A:ASN390 4.1 24.6 1.0 CD2 A:PHE417 4.2 27.6 1.0 CB A:PHE500 4.2 20.8 1.0 CD2 A:PHE500 4.4 19.5 1.0 CG A:PRO498 4.4 22.4 1.0 C21 A:VPD604 4.5 28.3 1.0 CG A:PHE500 4.5 20.6 1.0 CE2 A:PHE417 4.6 27.0 1.0 O A:GLY393 4.8 23.9 1.0 C A:GLY393 4.9 17.4 1.0 N A:GLY393 4.9 19.3 1.0 N23 A:VPD604 4.9 37.1 1.0

Chlorine binding site 2 out of 4 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:0.3 occ:1.00 CL31 B:VPD604 0.0 0.3 1.0 C30 B:VPD604 1.7 72.6 1.0 N29 B:VPD604 2.7 62.4 1.0 N32 B:VPD604 2.7 56.7 1.0 O B:HOH709 3.3 45.6 1.0 OD1 B:ASN390 3.5 35.6 1.0 CB B:PRO498 3.8 37.5 1.0 C33 B:VPD604 3.9 52.7 1.0 C22 B:VPD604 3.9 50.5 1.0 CB B:PHE500 4.0 31.9 1.0 ND2 B:ASN390 4.0 44.2 1.0 CG B:PRO498 4.1 45.3 1.0 CG B:ASN390 4.2 40.4 1.0 CD2 B:PHE500 4.3 38.8 1.0 CA B:GLY393 4.3 33.9 1.0 CG B:PHE500 4.3 38.9 1.0 CD2 B:PHE417 4.4 44.2 1.0 C21 B:VPD604 4.5 50.8 1.0 CE2 B:PHE417 4.9 45.5 1.0 N23 B:VPD604 5.0 58.1 1.0

Chlorine binding site 3 out of 4 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl604 b:0.6 occ:1.00 CL31 C:VPD604 0.0 0.6 1.0 C30 C:VPD604 1.7 82.7 1.0 N32 C:VPD604 2.6 76.3 1.0 N29 C:VPD604 2.7 65.5 1.0 OD1 C:ASN390 3.6 49.2 1.0 CA C:GLY393 3.9 39.8 1.0 C33 C:VPD604 3.9 61.2 1.0 C22 C:VPD604 3.9 55.3 1.0 ND2 C:ASN390 4.0 46.7 1.0 CB C:PRO498 4.0 41.7 1.0 CG C:ASN390 4.2 43.9 1.0 CD2 C:PHE417 4.2 77.0 1.0 CG C:PRO498 4.3 48.9 1.0 CB C:PHE500 4.3 47.4 1.0 CD2 C:PHE500 4.5 53.7 1.0 C21 C:VPD604 4.5 55.4 1.0 CE2 C:PHE417 4.6 76.9 1.0 CG C:PHE500 4.7 51.8 1.0 O C:GLY393 4.7 53.0 1.0 C C:GLY393 4.8 36.6 1.0 N C:GLY393 4.9 46.2 1.0 N23 C:VPD604 5.0 62.2 1.0

Chlorine binding site 4 out of 4 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 35 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl604 b:71.6 occ:1.00 CL31 D:VPD604 0.0 71.6 1.0 C30 D:VPD604 1.7 44.2 1.0 N32 D:VPD604 2.6 38.3 1.0 N29 D:VPD604 2.7 50.8 1.0 O D:HOH858 3.0 30.8 1.0 OD1 D:ASN390 3.5 38.2 1.0 O D:HOH722 3.6 46.8 1.0 O D:HOH738 3.6 33.2 1.0 ND2 D:ASN390 3.9 33.8 1.0 C33 D:VPD604 3.9 44.2 1.0 CB D:PHE500 3.9 30.4 1.0 C22 D:VPD604 4.0 42.9 1.0 CB D:PRO498 4.0 26.0 1.0 CG D:ASN390 4.1 32.0 1.0 CD2 D:PHE500 4.1 30.7 1.0 CA D:GLY393 4.2 26.8 1.0 CG D:PHE500 4.3 35.8 1.0 CD2 D:PHE417 4.3 31.2 1.0 CG D:PRO498 4.3 25.8 1.0 C21 D:VPD604 4.5 41.0 1.0 CE2 D:PHE417 4.7 31.4 1.0 N23 D:VPD604 5.0 43.6 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