Fluorine in PDB 8he7: Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor

The structure of Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor, PDB code: 8he7 was solved by X.Y.Wang, J.Zhou, B.L.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.42 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.428, 92.007, 162.805, 90, 90, 90
R / Rfree (%)	19 / 25

The binding sites of Fluorine atom in the Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor (pdb code 8he7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor, PDB code: 8he7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:17.3 occ:1.00 F01 A:1WI1101 0.0 17.3 1.0 C13 A:1WI1101 1.3 18.2 1.0 C12 A:1WI1101 2.3 19.5 1.0 C14 A:1WI1101 2.4 19.0 1.0 C16 A:1WI1101 2.9 18.4 1.0 O A:GLY894 3.0 20.6 1.0 O A:HOH1268 3.0 34.8 1.0 C17 A:1WI1101 3.0 23.8 1.0 O A:HOH1294 3.1 23.1 1.0 N03 A:1WI1101 3.2 17.8 1.0 CD1 A:TYR896 3.3 16.1 1.0 CE1 A:TYR896 3.3 16.5 1.0 C11 A:1WI1101 3.6 15.7 1.0 C15 A:1WI1101 3.6 14.4 1.0 O03 A:1WI1101 3.8 20.6 1.0 C A:GLY894 4.0 24.4 1.0 C10 A:1WI1101 4.1 15.4 1.0 CZ A:TYR896 4.3 24.8 1.0 CG A:TYR896 4.3 14.0 1.0 C20 A:1WI1101 4.4 15.8 1.0 N A:GLY894 4.4 21.0 1.0 C18 A:1WI1101 4.5 24.8 1.0 CD1 A:TYR889 4.5 26.3 1.0 O A:GLY892 4.7 19.5 1.0 CG A:TYR889 4.7 20.7 1.0 N A:ILE895 4.9 22.4 1.0 CA A:GLY894 4.9 17.7 1.0 CE1 A:TYR889 4.9 25.0 1.0 CA A:ILE895 4.9 12.8 1.0 OD2 A:ASP766 4.9 27.5 1.0 N A:TYR896 4.9 15.1 1.0 OH A:TYR896 4.9 18.2 1.0 CB A:TYR896 5.0 15.5 1.0

Fluorine binding site 2 out of 2 in the Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Adp-Ribosyltransferase 1 (PARP1) Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:19.8 occ:1.00 F01 B:1WI1101 0.0 19.8 1.0 C13 B:1WI1101 1.3 15.6 1.0 C12 B:1WI1101 2.3 16.4 1.0 C14 B:1WI1101 2.4 13.6 1.0 C16 B:1WI1101 2.9 16.5 1.0 O B:GLY894 2.9 14.2 1.0 C17 B:1WI1101 3.1 19.6 1.0 N03 B:1WI1101 3.2 21.6 1.0 O B:HOH1291 3.2 28.6 1.0 CD1 B:TYR896 3.3 17.3 1.0 CE1 B:TYR896 3.3 9.5 1.0 C11 B:1WI1101 3.6 10.3 1.0 C15 B:1WI1101 3.6 13.8 1.0 O03 B:1WI1101 3.7 15.9 1.0 CD2 B:TYR889 3.9 33.6 1.0 C B:GLY894 4.0 19.1 1.0 C10 B:1WI1101 4.1 14.6 1.0 CG B:TYR896 4.2 12.7 1.0 CZ B:TYR896 4.3 18.9 1.0 N B:GLY894 4.3 19.0 1.0 CE2 B:TYR889 4.3 28.7 1.0 C20 B:1WI1101 4.3 20.1 1.0 C18 B:1WI1101 4.6 27.2 1.0 CG B:TYR889 4.7 26.6 1.0 O B:GLY892 4.7 29.3 1.0 CA B:GLY894 4.8 14.0 1.0 N B:ILE895 4.8 14.1 1.0 CA B:ILE895 4.9 11.8 1.0 N B:TYR896 4.9 10.5 1.0 OH B:TYR896 4.9 17.9 1.0 CB B:TYR889 4.9 21.5 1.0 CB B:TYR896 4.9 16.8 1.0

J.Zhou, T.Du, X.Wang, H.Yao, J.Deng, Y.Li, X.Chen, L.Sheng, M.Ji, B.Xu. Discovery of Quinazoline-2,4(1 H ,3 H )-Dione Derivatives Containing A Piperizinone Moiety As Potent Parp-1/2 Inhibitors─Design, Synthesis, in Vivo Antitumor Activity, and X-Ray Crystal Structure Analysis. J.Med.Chem. V. 66 14095 2023.
ISSN: ISSN 0022-2623
PubMed: 37843892
DOI: 10.1021/ACS.JMEDCHEM.3C01152