Chlorine in PDB 7qga: Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State

Enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State

All present enzymatic activity of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State:
3.1.3.5;

Protein crystallography data

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State, PDB code: 7qga was solved by N.S.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.89 / 1.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 67.042, 130.046, 66.004, 90, 90, 90
R / Rfree (%) 16.5 / 18.4

Other elements in 7qga:

The structure of Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State (pdb code 7qga). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State, PDB code: 7qga:

Chlorine binding site 1 out of 1 in 7qga

Go back to Chlorine Binding Sites List in 7qga
Chlorine binding site 1 out of 1 in the Human CD73 (Ecto 5'-Nucleotidase) in Complex with MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State


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 MRS4598 (A 3-Methyl- Cmpcp Derivative, Compound 16 in Paper) in the Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:30.9
occ:0.73
 CL A:BOI604 0.0 30.9 0.7
C11 A:BOI604 1.7 28.6 0.7
C10 A:BOI604 2.7 27.4 0.7
C12 A:BOI604 2.7 27.5 0.7
H14 A:BOI604 2.8 27.2 0.0
H15 A:BOI604 2.8 27.6 0.0
O A:HOH778 3.5 31.1 1.0
C9 A:BOI604 4.0 26.4 0.7
C13 A:BOI604 4.0 26.7 0.7
O A:PRO416 4.0 11.2 1.0
CD1 A:PHE417 4.1 13.4 1.0
O A:HOH745 4.4 39.2 1.0
C8 A:BOI604 4.5 25.9 0.7
OG A:SER49 4.6 21.0 1.0
CE1 A:PHE417 4.6 14.4 1.0
CA A:PHE417 4.6 10.1 1.0
C A:PRO416 4.7 10.1 1.0
H16 A:BOI604 4.8 26.6 0.0
H13 A:BOI604 4.8 26.2 0.0
CG A:PHE417 5.0 11.7 1.0

Reference:

M.Scortichini, R.M.Idris, S.Moschutz, A.Keim, V.Salmaso, C.Dobelmann, P.Oliva, K.Losenkova, H.Irjala, S.Vaittinen, J.Sandholm, G.G.Yegutkin, N.Strater, A.Junker, C.E.Muller, K.A.Jacobson. Structure-Activity Relationship of 3-Methylcytidine-5'-Alpha , Beta-Methylenediphosphates As CD73 Inhibitors. J.Med.Chem. V. 65 2409 2022.
ISSN: ISSN 0022-2623
PubMed: 35080883
DOI: 10.1021/ACS.JMEDCHEM.1C01852
Page generated: Tue Jul 30 03:13:08 2024

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