Fluorine in PDB 8hlj: Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Olaparib (AZD2281)

All present enzymatic activity of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Olaparib (AZD2281):
2.4.2.30;

The structure of Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Olaparib (AZD2281), PDB code: 8hlj 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)	47.91 / 2.24
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.902, 86.288, 95.828, 90, 90.44, 90
R / Rfree (%)	20 / 24.7

The binding sites of Fluorine atom in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Olaparib (AZD2281) (pdb code 8hlj). 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 Olaparib (AZD2281), PDB code: 8hlj:
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 Olaparib (AZD2281)


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 Olaparib (AZD2281) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:30.1 occ:1.00 FAA A:09L601 0.0 30.1 1.0 CAU A:09L601 1.3 24.4 1.0 CAR A:09L601 2.3 27.7 1.0 CAX A:09L601 2.4 23.3 1.0 CAQ A:09L601 2.9 26.0 1.0 CAO A:09L601 3.0 30.8 1.0 O A:GLY460 3.1 22.0 1.0 CE1 A:TYR462 3.1 28.2 1.0 NAF A:09L601 3.1 32.2 1.0 CD1 A:TYR462 3.3 24.5 1.0 CD2 A:TYR455 3.6 23.8 1.0 CAS A:09L601 3.6 27.9 1.0 CAW A:09L601 3.6 22.8 1.0 O A:HOH715 3.7 33.5 1.0 OAC A:09L601 3.8 25.0 1.0 CZ A:TYR462 3.9 31.3 1.0 CAT A:09L601 4.1 29.4 1.0 C A:GLY460 4.1 24.1 1.0 CE2 A:TYR455 4.2 22.8 1.0 CG A:TYR462 4.2 25.6 1.0 CAP A:09L601 4.4 32.8 1.0 N A:GLY460 4.4 27.5 1.0 OH A:TYR462 4.4 26.6 1.0 CAM A:09L601 4.5 40.3 1.0 O A:GLY458 4.5 25.0 1.0 CG A:TYR455 4.6 27.4 1.0 CE2 A:TYR462 4.7 25.2 1.0 CB A:TYR455 4.8 21.4 1.0 CD2 A:TYR462 4.9 23.8 1.0 CA A:GLY460 4.9 21.3 1.0

Fluorine binding site 2 out of 2 in the Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Olaparib (AZD2281)


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 Olaparib (AZD2281) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:26.8 occ:1.00 FAA B:09L601 0.0 26.8 1.0 CAU B:09L601 1.3 26.6 1.0 CAR B:09L601 2.3 26.3 1.0 CAX B:09L601 2.4 23.6 1.0 CAQ B:09L601 2.9 29.4 1.0 CE1 B:TYR462 3.1 26.4 1.0 CAO B:09L601 3.1 21.3 1.0 NAF B:09L601 3.1 29.0 1.0 CD1 B:TYR462 3.2 20.8 1.0 O B:GLY460 3.2 22.3 1.0 CAS B:09L601 3.6 25.9 1.0 CAW B:09L601 3.6 25.2 1.0 CD2 B:TYR455 3.6 20.2 1.0 OAC B:09L601 3.7 28.7 1.0 CZ B:TYR462 3.9 28.2 1.0 CAT B:09L601 4.1 30.9 1.0 CG B:TYR462 4.1 29.1 1.0 CE2 B:TYR455 4.2 24.9 1.0 O B:HOH716 4.3 37.2 1.0 C B:GLY460 4.3 24.6 1.0 CAP B:09L601 4.4 29.0 1.0 OH B:TYR462 4.4 30.3 1.0 O B:GLY458 4.5 23.6 1.0 CAM B:09L601 4.6 36.2 1.0 N B:GLY460 4.6 22.2 1.0 CE2 B:TYR462 4.6 28.4 1.0 CG B:TYR455 4.7 27.7 1.0 CD2 B:TYR462 4.7 26.1 1.0 CB B:TYR455 4.9 29.8 1.0 CB B:TYR462 4.9 24.3 1.0

X.Y.Wang, J.Zhou, B.L.Xu. Mutated Human Adp-Ribosyltransferase 2 (PARP2) Catalytic Domain Bound to Olaparib (AZD2281) To Be Published.