Fluorine in PDB 5kpq: 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: 5kpq 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)	81.92 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.628, 92.465, 163.847, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 28.2

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 5kpq). 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: 5kpq:
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:43.3 occ:1.00 FAF A:6X21101 0.0 43.3 1.0 CAW A:6X21101 1.3 41.6 1.0 CAJ A:6X21101 2.3 40.3 1.0 CAX A:6X21101 2.3 42.7 1.0 CAU A:6X21101 2.7 45.5 1.0 CE1 A:TYR896 3.1 34.0 1.0 NBD A:6X21101 3.2 48.6 1.0 CD1 A:TYR896 3.2 33.2 1.0 CD2 A:TYR889 3.4 48.3 1.0 CAO A:6X21101 3.4 49.8 1.0 OAC A:6X21101 3.4 44.4 1.0 O A:GLY894 3.6 40.6 1.0 CAM A:6X21101 3.6 40.5 1.0 CAI A:6X21101 3.6 39.2 1.0 CZ A:TYR896 3.9 34.5 1.0 CE2 A:TYR889 3.9 48.8 1.0 CG A:TYR896 4.0 33.9 1.0 CAV A:6X21101 4.1 39.1 1.0 CG A:TYR889 4.3 48.0 1.0 CAS A:6X21101 4.3 48.8 1.0 CAQ A:6X21101 4.5 49.5 1.0 OH A:TYR896 4.5 34.4 1.0 CB A:TYR889 4.5 48.2 1.0 CE2 A:TYR896 4.5 33.6 1.0 CD2 A:TYR896 4.6 33.8 1.0 C A:GLY894 4.6 41.0 1.0 O A:GLY892 4.6 49.3 1.0 N A:GLY894 4.8 44.0 1.0 O A:HOH1228 4.8 62.7 1.0 CB A:TYR896 4.8 33.9 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:49.0 occ:1.00 FAF B:6X21101 0.0 49.0 1.0 CAW B:6X21101 1.3 49.0 1.0 CAJ B:6X21101 2.4 49.7 1.0 CAX B:6X21101 2.4 49.4 1.0 CAU B:6X21101 2.8 51.2 1.0 CE1 B:TYR896 3.0 44.1 1.0 CAO B:6X21101 3.0 56.9 1.0 CD1 B:TYR896 3.1 44.5 1.0 NBD B:6X21101 3.1 55.4 1.0 O B:GLY894 3.4 46.3 1.0 CD2 B:TYR889 3.5 57.8 1.0 CAI B:6X21101 3.6 49.8 1.0 CAM B:6X21101 3.6 48.8 1.0 CZ B:TYR896 3.7 43.8 1.0 OAC B:6X21101 3.7 50.1 1.0 CG B:TYR896 3.9 45.3 1.0 CAV B:6X21101 4.1 49.5 1.0 CE2 B:TYR889 4.2 56.4 1.0 CG B:TYR889 4.2 56.6 1.0 OH B:TYR896 4.3 45.3 1.0 CB B:TYR889 4.3 57.1 1.0 CAQ B:6X21101 4.3 58.5 1.0 CAS B:6X21101 4.4 55.5 1.0 CE2 B:TYR896 4.4 44.8 1.0 O B:GLY892 4.4 47.6 1.0 CD2 B:TYR896 4.5 44.8 1.0 C B:GLY894 4.5 45.6 1.0 N B:GLY894 4.7 45.7 1.0 CB B:TYR896 4.8 47.3 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.