Fluorine in PDB 5kpn: 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: 5kpn was solved by R.Cao, Y.L.Wang, J.Zhou, H.P.Yao, N.Huang, B.L.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.00 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.430, 92.370, 164.010, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 29.3

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 5kpn). 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: 5kpn:
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:11.4 occ:1.00 FAF A:6WX1101 0.0 11.4 1.0 CAX A:6WX1101 1.4 11.8 1.0 CAJ A:6WX1101 2.4 11.7 1.0 CAY A:6WX1101 2.4 12.2 1.0 CAV A:6WX1101 2.8 13.6 1.0 O A:GLY894 2.9 11.9 1.0 CAQ A:6WX1101 3.0 16.2 1.0 N A:6WX1101 3.1 15.6 1.0 CE1 A:TYR896 3.3 9.6 1.0 CD1 A:TYR896 3.3 9.7 1.0 CAM A:6WX1101 3.7 11.7 1.0 CAI A:6WX1101 3.7 11.3 1.0 OAC A:6WX1101 3.7 13.7 1.0 CD2 A:TYR889 3.8 17.8 1.0 C A:GLY894 4.0 12.2 1.0 CAW A:6WX1101 4.2 11.2 1.0 CE2 A:TYR889 4.2 17.7 1.0 N A:GLY894 4.2 13.7 1.0 CZ A:TYR896 4.3 9.8 1.0 CA A:6WX1101 4.4 16.1 1.0 CG A:TYR896 4.4 9.7 1.0 CAP A:6WX1101 4.5 16.7 1.0 CG A:TYR889 4.7 16.5 1.0 O A:GLY892 4.8 15.3 1.0 CA A:GLY894 4.8 13.1 1.0 N A:ILE895 4.9 11.8 1.0 OH A:TYR896 4.9 10.0 1.0 CB A:TYR889 5.0 15.9 1.0 OD2 A:ASP766 5.0 12.4 1.0 N A:TYR896 5.0 10.3 1.0 CA A:ILE895 5.0 11.2 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:16.2 occ:1.00 FAF B:6WX1101 0.0 16.2 1.0 CAX B:6WX1101 1.2 16.3 1.0 CAJ B:6WX1101 2.2 16.5 1.0 CAY B:6WX1101 2.3 16.6 1.0 CAV B:6WX1101 2.8 17.4 1.0 O B:GLY894 2.9 15.2 1.0 N B:6WX1101 3.2 18.8 1.0 CD1 B:TYR896 3.2 12.3 1.0 CAQ B:6WX1101 3.3 19.9 1.0 CE1 B:TYR896 3.3 12.1 1.0 CAM B:6WX1101 3.5 16.1 1.0 CAI B:6WX1101 3.5 15.7 1.0 OAC B:6WX1101 3.6 17.1 1.0 CAW B:6WX1101 4.0 15.8 1.0 C B:GLY894 4.0 14.8 1.0 CAP B:6WX1101 4.1 19.7 1.0 CG B:TYR896 4.3 12.3 1.0 CA B:6WX1101 4.3 18.7 1.0 CZ B:TYR896 4.4 12.6 1.0 N B:GLY894 4.4 15.4 1.0 OD2 B:ASP766 4.5 14.7 1.0 CD2 B:TYR889 4.5 20.2 1.0 O B:GLY892 4.8 15.9 1.0 CA B:GLY894 4.8 15.6 1.0 CG B:TYR889 4.9 20.3 1.0 CE2 B:TYR889 4.9 20.7 1.0 N B:TYR896 4.9 13.2 1.0 N B:ILE895 4.9 14.6 1.0 CB B:TYR896 5.0 12.7 1.0

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