Fluorine in PDB 5wry: Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor

All present enzymatic activity of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor:
2.4.2.30;

The structure of Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor, PDB code: 5wry was solved by R.Cao, Y.L.Wang, J.Zhou, N.Huang, B.L.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.35 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.010, 91.570, 162.710, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 27.5

The binding sites of Fluorine atom in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor (pdb code 5wry). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2, 4(1H,3H)-Dione Inhibitor, PDB code: 5wry:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Human 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 Structure of Human 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:19.4 occ:1.00 F20 A:4YR1101 0.0 19.4 1.0 C14 A:4YR1101 1.4 19.8 1.0 C15 A:4YR1101 2.4 19.5 1.0 C19 A:4YR1101 2.4 20.5 1.0 C21 A:4YR1101 2.9 22.2 1.0 CE1 A:TYR896 3.0 14.5 1.0 CD1 A:TYR896 3.2 14.4 1.0 N22 A:4YR1101 3.3 24.5 1.0 O23 A:4YR1101 3.6 22.4 1.0 CD2 A:TYR889 3.6 18.2 1.0 C16 A:4YR1101 3.7 19.2 1.0 CZ A:TYR896 3.7 14.5 1.0 C18 A:4YR1101 3.7 19.8 1.0 O A:GLY894 3.7 15.1 1.0 CG A:TYR889 3.9 18.2 1.0 CB A:TYR889 3.9 18.3 1.0 CG A:TYR896 4.1 14.4 1.0 O A:GLY892 4.2 16.8 1.0 C17 A:4YR1101 4.2 19.1 1.0 OH A:TYR896 4.2 14.3 1.0 CE2 A:TYR889 4.4 18.1 1.0 CE2 A:TYR896 4.4 14.3 1.0 C25 A:4YR1101 4.4 25.8 1.0 C24 A:4YR1101 4.5 25.7 1.0 CD2 A:TYR896 4.6 14.4 1.0 C A:GLY894 4.7 15.3 1.0 N A:GLY894 4.7 15.7 1.0 CD1 A:TYR889 4.8 18.1 1.0 O A:HOH1346 4.8 36.4 1.0 OD2 A:ASP766 4.9 21.5 1.0 CB A:TYR896 5.0 14.5 1.0

Fluorine binding site 2 out of 2 in the Structure of Human 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 Structure of Human 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:18.6 occ:1.00 F20 B:4YR1101 0.0 18.6 1.0 C14 B:4YR1101 1.4 19.0 1.0 C15 B:4YR1101 2.4 18.7 1.0 C19 B:4YR1101 2.4 19.2 1.0 C21 B:4YR1101 2.8 20.0 1.0 N22 B:4YR1101 2.9 20.8 1.0 CE1 B:TYR896 3.0 15.8 1.0 CD1 B:TYR896 3.2 15.9 1.0 O B:GLY894 3.4 16.6 1.0 C16 B:4YR1101 3.6 18.6 1.0 C18 B:4YR1101 3.7 18.9 1.0 CZ B:TYR896 3.7 15.7 1.0 O23 B:4YR1101 3.8 20.3 1.0 CD2 B:TYR889 3.8 18.9 1.0 C24 B:4YR1101 4.0 21.6 1.0 CG B:TYR889 4.0 19.2 1.0 CG B:TYR896 4.1 15.9 1.0 C25 B:4YR1101 4.1 22.0 1.0 C17 B:4YR1101 4.2 18.4 1.0 CB B:TYR889 4.2 19.4 1.0 O B:GLY892 4.2 17.8 1.0 OH B:TYR896 4.2 15.7 1.0 CE2 B:TYR889 4.4 18.8 1.0 CE2 B:TYR896 4.4 15.7 1.0 C B:GLY894 4.5 16.8 1.0 N B:GLY894 4.6 17.1 1.0 CD2 B:TYR896 4.6 15.8 1.0 CD1 B:TYR889 4.8 19.2 1.0 OD2 B:ASP766 5.0 18.4 1.0 CB B:TYR896 5.0 16.3 1.0

R.Cao, Y.L.Wang, J.Zhou, N.Huang, B.L.Xu. Structure of Human PARP1 Catalytic Domain Bound to A Quinazoline-2,4(1H,3H)-Dione Inhibitor To Be Published.