Fluorine in PDB 6g0w: Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72

All present enzymatic activity of Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72:
2.4.2.30;

The structure of Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72, PDB code: 6g0w was solved by T.Karlberg, A.G.Thorsell, J.Holechek, R.Lease, D.Ferraris, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.83 / 2.34
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.314, 83.314, 255.495, 90.00, 90.00, 120.00
R / Rfree (%)	22.4 / 27.5

The binding sites of Fluorine atom in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72 (pdb code 6g0w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72, PDB code: 6g0w:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:59.8 occ:0.50 F A:EGW1901 0.0 59.8 0.5 C20 A:EGW1901 1.4 58.7 0.5 C21 A:EGW1901 2.3 52.0 0.5 C19 A:EGW1901 2.3 64.8 0.5 O A:THR1774 3.5 55.1 1.0 C22 A:EGW1901 3.6 63.1 0.5 C18 A:EGW1901 3.6 68.8 0.5 CA A:GLY1751 3.6 79.8 1.0 C A:THR1774 3.7 47.2 1.0 C A:GLY1751 3.8 91.9 1.0 CG2 A:VAL1773 3.8 52.6 1.0 N A:GLY1751 4.0 73.8 1.0 O A:GLY1751 4.0 81.2 1.0 CD1 A:LEU1782 4.1 74.8 1.0 N A:ASP1775 4.1 50.8 1.0 C17 A:EGW1901 4.1 71.6 0.5 CG2 A:VAL1784 4.2 45.1 1.0 N A:THR1774 4.2 39.4 1.0 CA A:THR1774 4.3 44.6 1.0 N A:ASN1752 4.3 1.0 1.0 CA A:ASP1775 4.4 59.3 1.0 C A:VAL1773 4.6 44.6 1.0 CB A:VAL1773 4.6 52.4 1.0 N A:HIS1753 4.7 0.6 1.0 O A:VAL1773 4.8 43.6 1.0

Fluorine binding site 2 out of 2 in the Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human PARP14 (ARTD8), Catalytic Fragment in Complex with Inhibitor MCD72 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1901 b:67.2 occ:0.50 F B:EGW1901 0.0 67.2 0.5 C20 B:EGW1901 1.4 62.2 0.5 C21 B:EGW1901 2.3 61.6 0.5 C19 B:EGW1901 2.3 63.9 0.5 C22 B:EGW1901 3.6 64.8 0.5 C18 B:EGW1901 3.6 69.0 0.5 CD1 B:LEU1782 3.8 65.9 1.0 C B:GLY1751 3.9 89.5 1.0 CG2 B:VAL1784 3.9 46.8 1.0 CG2 B:VAL1773 4.0 52.1 1.0 C17 B:EGW1901 4.1 73.3 0.5 O B:GLY1751 4.1 82.4 1.0 CA B:GLY1751 4.1 82.0 1.0 N B:ASN1752 4.2 0.7 1.0 O B:THR1774 4.2 47.4 1.0 C B:THR1774 4.3 44.6 1.0 C B:ASN1752 4.5 0.2 1.0 CA B:ASN1752 4.6 0.6 1.0 N B:GLY1751 4.6 74.1 1.0 N B:ASP1775 4.6 48.2 1.0 N B:HIS1753 4.6 0.8 1.0 N B:THR1774 4.8 42.9 1.0 OH B:TYR1714 4.8 71.5 1.0 CA B:THR1774 4.8 37.0 1.0 CA B:ASP1775 4.9 56.8 1.0 CG B:LEU1782 4.9 68.2 1.0 CE2 B:TYR1714 4.9 54.0 1.0 O B:ASN1752 4.9 0.9 1.0 CB B:VAL1773 5.0 46.6 1.0

J.Holechek, R.Lease, A.G.Thorsell, T.Karlberg, C.Mccadden, R.Grant, A.Keen, E.Callahan, H.Schuler, D.Ferraris. Design, Synthesis and Evaluation of Potent and Selective Inhibitors of Mono-(Adp-Ribosyl)Transferases PARP10 and PARP14. Bioorg. Med. Chem. Lett. V. 28 2050 2018.
ISSN: ESSN 1464-3405
PubMed: 29748053
DOI: 10.1016/J.BMCL.2018.04.056