Fluorine in PDB 4rv6: Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib

All present enzymatic activity of Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib:
2.4.2.30;

The structure of Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib, PDB code: 4rv6 was solved by T.Karlberg, A.G.Thorsell, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.94 / 3.19
Space group	P 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.631, 85.099, 101.945, 90.00, 100.97, 90.00
R / Rfree (%)	18.1 / 21.2

The binding sites of Fluorine atom in the Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib (pdb code 4rv6). 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 ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib, PDB code: 4rv6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1103 b:74.6 occ:1.00 F1 A:RPB1103 0.0 74.6 1.0 C2 A:RPB1103 1.0 74.0 1.0 C3 A:RPB1103 2.1 70.6 1.0 C1 A:RPB1103 2.1 74.8 1.0 O A:PHE897 2.8 56.3 1.0 C A:PHE897 3.1 55.0 1.0 C6 A:RPB1103 3.3 73.6 1.0 C4 A:RPB1103 3.3 66.6 1.0 CB A:ALA898 3.4 54.6 1.0 CB A:GLU988 3.4 55.7 1.0 N A:ALA898 3.5 51.5 1.0 CA A:ALA898 3.7 53.8 1.0 C5 A:RPB1103 3.7 69.6 1.0 CE A:LYS903 3.8 59.5 1.0 CA A:PHE897 3.9 49.8 1.0 N A:PHE897 3.9 49.2 1.0 CD A:LYS903 4.0 57.1 1.0 CA A:GLU988 4.1 55.2 1.0 CG A:LYS903 4.2 49.7 1.0 C7 A:RPB1103 4.4 62.4 1.0 N2 A:RPB1103 4.5 74.7 1.0 C A:TYR896 4.5 52.5 1.0 NZ A:LYS903 4.6 57.2 1.0 OE2 A:GLU988 4.6 86.2 1.0 O1 A:RPB1103 4.6 60.7 1.0 CG A:GLU988 4.7 69.0 1.0 CB A:TYR896 4.7 55.5 1.0 OG A:SER904 4.7 53.2 1.0 CD A:GLU988 4.8 90.4 1.0 O A:ASN987 4.8 59.6 1.0 N A:TYR989 4.9 51.5 1.0

Fluorine binding site 2 out of 2 in the Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human ARTD1 (PARP1) Catalytic Domain in Complex with Inhibitor Rucaparib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1103 b:84.9 occ:1.00 F1 B:RPB1103 0.0 84.9 1.0 C2 B:RPB1103 1.0 83.4 1.0 C3 B:RPB1103 2.0 78.9 1.0 C1 B:RPB1103 2.0 84.3 1.0 C6 B:RPB1103 3.2 83.5 1.0 C4 B:RPB1103 3.3 75.0 1.0 O B:PHE897 3.3 59.1 1.0 CB B:ALA898 3.4 61.8 1.0 C B:PHE897 3.4 58.7 1.0 CE B:LYS903 3.6 56.8 1.0 C5 B:RPB1103 3.7 79.1 1.0 N B:ALA898 3.7 58.3 1.0 CB B:GLU988 3.8 59.2 1.0 CG B:LYS903 3.8 35.0 1.0 CD B:LYS903 3.8 44.5 1.0 CA B:ALA898 3.9 61.3 1.0 CA B:PHE897 4.2 49.3 1.0 N B:PHE897 4.3 48.8 1.0 C7 B:RPB1103 4.4 70.4 1.0 N2 B:RPB1103 4.4 85.7 1.0 OG B:SER904 4.5 52.5 1.0 CA B:GLU988 4.5 59.6 1.0 NZ B:LYS903 4.6 72.0 1.0 O1 B:RPB1103 4.6 67.3 1.0 OE2 B:GLU988 4.7 79.8 1.0 CB B:LYS903 4.7 41.9 1.0 C B:TYR896 4.8 50.5 1.0 CB B:TYR896 4.9 49.9 1.0 CD B:GLU988 4.9 91.2 1.0 C10 B:RPB1103 4.9 79.9 1.0 CE2 B:TYR907 5.0 47.5 1.0 CG B:GLU988 5.0 69.7 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