Fluorine in PDB 8hko: Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib

All present enzymatic activity of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib:
2.4.2.30;

The structure of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib, PDB code: 8hko 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)	36.65 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.761, 86.286, 96.047, 90, 90.39, 90
R / Rfree (%)	16.4 / 21.1

The binding sites of Fluorine atom in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib (pdb code 8hko). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib, PDB code: 8hko:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib within 5.0Å range: probe atom residue distance (Å) B Occ A:F606 b:16.0 occ:1.00 F1 A:RPB606 0.0 16.0 1.0 C2 A:RPB606 1.3 14.5 1.0 C3 A:RPB606 2.3 13.7 1.0 C1 A:RPB606 2.3 14.0 1.0 O A:PHE463 3.0 13.8 1.0 C A:PHE463 3.2 13.3 1.0 CB A:ALA464 3.3 13.8 1.0 N A:ALA464 3.3 14.2 1.0 CG A:GLU558 3.4 26.3 1.0 CA A:ALA464 3.4 13.8 1.0 C6 A:RPB606 3.6 15.1 1.0 CE A:LYS469 3.6 17.9 1.0 C4 A:RPB606 3.7 13.7 1.0 CD A:LYS469 3.8 16.4 1.0 CG A:LYS469 4.0 15.2 1.0 CA A:GLU558 4.1 19.6 1.0 CA A:PHE463 4.1 13.0 1.0 C5 A:RPB606 4.1 13.9 1.0 O A:ASN557 4.2 15.5 1.0 N A:PHE463 4.3 12.9 1.0 CB A:GLU558 4.3 22.3 1.0 NZ A:LYS469 4.3 19.4 1.0 CD A:GLU558 4.5 23.1 1.0 OG A:SER470 4.7 12.4 1.0 OE2 A:GLU558 4.7 21.9 1.0 C7 A:RPB606 4.8 12.8 1.0 N2 A:RPB606 4.8 15.3 1.0 O1 A:RPB606 4.9 11.5 1.0 CB A:LYS469 4.9 14.6 1.0 C A:TYR462 4.9 13.3 1.0 C A:ALA464 5.0 14.3 1.0 N A:TYR559 5.0 16.6 1.0

Fluorine binding site 2 out of 2 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:18.0 occ:1.00 F1 B:RPB602 0.0 18.0 1.0 C2 B:RPB602 1.3 15.8 1.0 C3 B:RPB602 2.3 14.3 1.0 C1 B:RPB602 2.3 14.7 1.0 O B:PHE463 3.1 13.7 1.0 C B:PHE463 3.3 14.3 1.0 CB B:ALA464 3.3 14.5 1.0 N B:ALA464 3.4 13.8 1.0 CA B:ALA464 3.4 14.2 1.0 CE B:LYS469 3.5 22.8 1.0 C6 B:RPB602 3.6 14.9 1.0 C4 B:RPB602 3.6 14.4 1.0 CG B:GLU558 3.6 26.6 1.0 CD B:LYS469 3.8 21.2 1.0 NZ B:LYS469 3.9 24.2 1.0 CG B:LYS469 4.0 20.2 1.0 O B:ASN557 4.1 18.1 1.0 C5 B:RPB602 4.1 14.1 1.0 CA B:GLU558 4.2 21.0 1.0 CA B:PHE463 4.2 12.8 1.0 N B:PHE463 4.4 12.6 1.0 CD B:GLU558 4.5 23.7 1.0 CB B:GLU558 4.5 24.1 1.0 OE1 B:GLU558 4.6 20.4 1.0 C7 B:RPB602 4.7 13.2 1.0 N2 B:RPB602 4.8 14.3 1.0 OG B:SER470 4.8 16.9 1.0 O1 B:RPB602 4.9 12.8 1.0 C B:ALA464 4.9 15.3 1.0 CB B:LYS469 4.9 18.1 1.0 C B:ASN557 5.0 18.4 1.0

X.Y.Wang, J.Zhou, B.L.Xu. Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Rucaparib To Be Published.