Fluorine in PDB 5wrq: 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: 5wrq 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)	81.72 / 2.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.340, 92.360, 163.440, 90.00, 90.00, 90.00
R / Rfree (%)	25.3 / 29.7

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 5wrq). 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: 5wrq:
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:27.2 occ:1.00 FAF A:7TX1101 0.0 27.2 1.0 CAX A:7TX1101 1.4 27.2 1.0 CAY A:7TX1101 2.4 27.9 1.0 CAJ A:7TX1101 2.4 26.9 1.0 CAV A:7TX1101 2.8 29.2 1.0 O A:GLY894 3.1 21.9 1.0 OAC A:7TX1101 3.3 28.0 1.0 CD1 A:TYR896 3.3 21.2 1.0 NAT A:7TX1101 3.3 31.3 1.0 CE1 A:TYR896 3.4 21.3 1.0 CAM A:7TX1101 3.7 26.9 1.0 CAI A:7TX1101 3.7 26.6 1.0 CD2 A:TYR889 4.1 33.6 1.0 CAW A:7TX1101 4.2 26.4 1.0 C A:GLY894 4.2 22.4 1.0 CE2 A:TYR889 4.4 34.0 1.0 CG A:TYR896 4.4 21.3 1.0 CBE A:7TX1101 4.5 32.7 1.0 CZ A:TYR896 4.5 21.3 1.0 OD2 A:ASP766 4.6 31.7 1.0 N A:GLY894 4.6 23.6 1.0 CAS A:7TX1101 4.7 33.3 1.0 CG A:TYR889 4.8 33.2 1.0 CAO A:7TX1101 5.0 32.9 1.0 N A:TYR896 5.0 21.6 1.0 CB A:TYR896 5.0 21.4 1.0 O A:GLY892 5.0 25.9 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:35.3 occ:1.00 FAF B:7TX1101 0.0 35.3 1.0 CAX B:7TX1101 1.4 35.5 1.0 CAY B:7TX1101 2.4 36.1 1.0 CAJ B:7TX1101 2.4 35.1 1.0 CAV B:7TX1101 2.8 37.9 1.0 O B:GLY894 3.1 31.0 1.0 CD1 B:TYR896 3.2 28.1 1.0 CE1 B:TYR896 3.2 27.9 1.0 OAC B:7TX1101 3.3 36.8 1.0 NAT B:7TX1101 3.6 40.3 1.0 CAM B:7TX1101 3.7 35.3 1.0 CAI B:7TX1101 3.7 34.8 1.0 CD2 B:TYR889 4.1 40.2 1.0 CAW B:7TX1101 4.2 34.5 1.0 CG B:TYR896 4.2 28.3 1.0 C B:GLY894 4.2 30.8 1.0 CZ B:TYR896 4.2 27.9 1.0 CE2 B:TYR889 4.5 40.6 1.0 OD2 B:ASP766 4.5 35.7 1.0 N B:GLY894 4.6 32.0 1.0 CAS B:7TX1101 4.6 42.6 1.0 CG B:TYR889 4.6 39.8 1.0 CBE B:7TX1101 4.7 41.9 1.0 O B:GLY892 4.7 33.5 1.0 N B:TYR896 4.8 29.0 1.0 OH B:TYR896 4.9 27.8 1.0 CB B:TYR896 4.9 28.7 1.0 CB B:TYR889 5.0 39.4 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.