Fluorine in PDB 4tvj: Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib

All present enzymatic activity of Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib:
2.4.2.30;

The structure of Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib, PDB code: 4tvj was solved by T.Karlberg, A.G.Thorsell, T.Ekblad, A.F.Pinto, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.28 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.083, 134.123, 58.348, 90.00, 117.96, 90.00
R / Rfree (%)	18.8 / 23.1

The binding sites of Fluorine atom in the Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib (pdb code 4tvj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib, PDB code: 4tvj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:14.7 occ:1.00 FAA A:09L601 0.0 14.7 1.0 CAU A:09L601 1.3 15.9 1.0 CAX A:09L601 2.3 14.4 1.0 CAR A:09L601 2.4 14.3 1.0 CAQ A:09L601 2.8 18.4 1.0 NAF A:09L601 3.1 19.3 1.0 CAO A:09L601 3.1 19.2 1.0 O A:GLY460 3.2 14.0 1.0 CE1 A:TYR462 3.2 11.2 1.0 CD1 A:TYR462 3.2 14.4 1.0 CD1 A:TYR455 3.4 15.2 1.0 CE1 A:TYR455 3.5 15.2 1.0 CAS A:09L601 3.6 13.0 1.0 CAW A:09L601 3.6 16.0 1.0 OAC A:09L601 3.7 13.6 1.0 O A:HOH829 3.7 24.0 1.0 O1 A:GOL603 3.8 26.6 1.0 CZ A:TYR462 4.1 13.6 1.0 CAT A:09L601 4.2 14.5 1.0 CG A:TYR462 4.2 12.3 1.0 C A:GLY460 4.3 15.3 1.0 CAP A:09L601 4.3 17.6 1.0 O A:GLY458 4.5 15.4 1.0 CAM A:09L601 4.5 20.4 1.0 N A:GLY460 4.6 15.3 1.0 CG A:TYR455 4.7 16.9 1.0 OH A:TYR462 4.7 14.0 1.0 CZ A:TYR455 4.9 14.3 1.0 CE2 A:TYR462 4.9 14.2 1.0 CD2 A:TYR462 5.0 13.0 1.0 CB A:TYR462 5.0 13.8 1.0 C1 A:GOL603 5.0 30.3 1.0

Fluorine binding site 2 out of 2 in the Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human ARTD2 (PARP2) - Catalytic Domain in Complex with Olaparib within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:21.3 occ:1.00 FAA B:09L601 0.0 21.3 1.0 CAU B:09L601 1.5 18.2 1.0 CAX B:09L601 2.4 16.6 1.0 CAR B:09L601 2.5 18.4 1.0 CAQ B:09L601 3.0 19.7 1.0 O B:GLY460 3.0 19.0 1.0 CE1 B:TYR462 3.1 16.9 1.0 CAO B:09L601 3.2 19.6 1.0 NAF B:09L601 3.2 20.5 1.0 CD1 B:TYR462 3.2 15.6 1.0 CD1 B:TYR455 3.3 17.9 1.0 CE1 B:TYR455 3.5 16.6 1.0 CAW B:09L601 3.7 17.4 1.0 CAS B:09L601 3.8 18.4 1.0 OAC B:09L601 3.8 19.3 1.0 CZ B:TYR462 4.1 20.2 1.0 C B:GLY460 4.2 20.0 1.0 CAT B:09L601 4.3 18.9 1.0 CG B:TYR462 4.3 18.2 1.0 CAP B:09L601 4.4 19.1 1.0 N B:GLY460 4.5 20.1 1.0 O B:GLY458 4.5 19.8 1.0 CG B:TYR455 4.5 19.8 1.0 CAM B:09L601 4.6 18.3 1.0 OH B:TYR462 4.7 19.9 1.0 CZ B:TYR455 4.8 17.6 1.0 CE2 B:TYR462 4.9 22.8 1.0 CA B:GLY460 5.0 20.4 1.0

A.G.Thorsell, T.Ekblad, T.Karlberg, M.Low, A.F.Pinto, L.Tresaugues, M.Moche, M.S.Cohen, H.Schuler. Structural Basis For Potency and Promiscuity in Poly(Adp-Ribose) Polymerase (Parp) and Tankyrase Inhibitors. J. Med. Chem. V. 60 1262 2017.
ISSN: ISSN 1520-4804
PubMed: 28001384
DOI: 10.1021/ACS.JMEDCHEM.6B00990