Chlorine 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
Calcium	(Ca)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12, PDB code: 7jv9:
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 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:94.4 occ:1.00 CL1 A:VPG605 0.0 94.4 1.0 C2 A:VPG605 1.7 57.3 1.0 C3 A:VPG605 2.7 53.8 1.0 C7 A:VPG605 2.7 73.0 1.0 C8 A:VPG605 3.1 56.7 1.0 OD1 A:ASP121 3.2 54.5 1.0 CG A:ASP121 3.4 51.4 1.0 CD1 A:PHE417 3.5 0.2 1.0 O A:HOH701 3.6 44.0 1.0 OD2 A:ASP121 3.7 46.0 1.0 CE1 A:PHE417 3.9 97.1 1.0 N9 A:VPG605 4.0 64.0 1.0 C4 A:VPG605 4.0 61.2 1.0 C6 A:VPG605 4.0 69.0 1.0 O A:LEU184 4.1 52.8 1.0 CB A:ASP121 4.1 52.2 1.0 CA A:ASP121 4.4 55.1 1.0 CA A:SER185 4.5 56.0 1.0 OG A:SER185 4.5 57.2 1.0 C5 A:VPG605 4.5 55.6 1.0 CG A:PHE417 4.7 88.7 1.0 C10 A:VPG605 4.8 59.1 1.0 ND1 A:HIS118 4.9 43.9 1.0 CB A:SER185 4.9 55.7 1.0 C A:LEU184 5.0 52.9 1.0 NE2 A:GLN88 5.0 68.3 1.0 CE1 A:HIS118 5.0 48.6 1.0

Chlorine binding site 2 out of 4 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:0.6 occ:1.00 CL13 A:VPG605 0.0 0.6 1.0 C12 A:VPG605 1.7 71.7 1.0 N11 A:VPG605 2.6 69.1 1.0 N14 A:VPG605 2.7 57.7 1.0 OD1 A:ASN390 3.7 51.9 1.0 C10 A:VPG605 3.9 59.1 1.0 C15 A:VPG605 3.9 55.3 1.0 CB A:PHE500 4.0 67.7 1.0 ND2 A:ASN390 4.1 49.2 1.0 CB A:PRO498 4.1 53.4 1.0 CD2 A:PHE417 4.3 99.8 1.0 CA A:GLY393 4.3 58.6 1.0 CG A:ASN390 4.3 52.5 1.0 CD2 A:PHE500 4.4 65.0 1.0 CG A:PHE500 4.4 69.4 1.0 C16 A:VPG605 4.5 52.5 1.0 CG A:PRO498 4.5 52.9 1.0 CG A:PHE417 4.6 88.7 1.0 CE2 A:PHE417 4.6 0.2 1.0 CB A:PHE417 4.9 83.7 1.0 N9 A:VPG605 4.9 64.0 1.0

Chlorine binding site 3 out of 4 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:0.4 occ:1.00 CL1 B:VPG605 0.0 0.4 1.0 C2 B:VPG605 1.7 85.1 1.0 C3 B:VPG605 2.7 77.6 1.0 C7 B:VPG605 2.8 86.9 1.0 C8 B:VPG605 3.1 82.7 1.0 CD1 B:PHE417 3.6 0.1 1.0 CG B:ASP121 3.7 52.6 1.0 OD1 B:ASP121 3.7 48.7 1.0 N9 B:VPG605 3.8 78.9 1.0 OD2 B:ASP121 4.0 48.0 1.0 C4 B:VPG605 4.0 90.0 1.0 C6 B:VPG605 4.0 74.7 1.0 CB B:ASP121 4.1 52.4 1.0 CE1 B:PHE417 4.3 0.2 1.0 CA B:ASP121 4.5 57.0 1.0 C5 B:VPG605 4.5 80.9 1.0 CG B:PHE417 4.6 0.1 1.0 CB B:PHE417 4.7 0.5 1.0 O B:PHE417 4.7 94.2 1.0 C10 B:VPG605 4.7 88.5 1.0 O B:ASP121 4.8 75.6 1.0 CA B:PHE417 4.8 98.0 1.0 O B:LEU184 4.9 50.8 1.0

Chlorine binding site 4 out of 4 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:90.6 occ:1.00 CL13 B:VPG605 0.0 90.6 1.0 C12 B:VPG605 1.7 59.7 1.0 N11 B:VPG605 2.7 81.0 1.0 N14 B:VPG605 2.7 59.1 1.0 OD1 B:ASN390 3.6 43.1 1.0 CB B:PHE500 3.6 64.1 1.0 ND2 B:ASN390 3.9 50.5 1.0 C15 B:VPG605 3.9 71.3 1.0 CD2 B:PHE500 3.9 70.7 1.0 C10 B:VPG605 3.9 88.5 1.0 CG B:PHE500 4.0 72.9 1.0 CB B:PRO498 4.1 52.8 1.0 CG B:ASN390 4.2 43.9 1.0 CA B:GLY393 4.4 50.9 1.0 CD2 B:PHE417 4.4 98.3 1.0 C16 B:VPG605 4.5 85.9 1.0 CG B:PRO498 4.5 50.0 1.0 CE2 B:PHE417 4.7 0.7 1.0 CG B:PHE417 4.7 0.1 1.0 CE2 B:PHE500 4.9 70.8 1.0 CD1 B:PHE500 4.9 81.6 1.0 N9 B:VPG605 5.0 78.9 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