Fluorine in PDB 5xsu: Novel Orally Efficacious Inhibitors Complexed with PARP1

All present enzymatic activity of Novel Orally Efficacious Inhibitors Complexed with PARP1:
2.4.2.30;

The structure of Novel Orally Efficacious Inhibitors Complexed with PARP1, PDB code: 5xsu was solved by Q.Liu, Y.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.71 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	103.670, 107.270, 142.540, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 27.4

The binding sites of Fluorine atom in the Novel Orally Efficacious Inhibitors Complexed with PARP1 (pdb code 5xsu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Novel Orally Efficacious Inhibitors Complexed with PARP1, PDB code: 5xsu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Novel Orally Efficacious Inhibitors Complexed with PARP1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Orally Efficacious Inhibitors Complexed with PARP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:32.2 occ:1.00 F07 A:8E3407 0.0 32.2 1.0 C06 A:8E3407 1.4 29.3 1.0 C08 A:8E3407 2.4 31.1 1.0 C05 A:8E3407 2.4 30.5 1.0 O A:PHE236 3.1 33.1 1.0 CE A:LYS242 3.2 32.5 1.0 CB A:ALA237 3.2 29.9 1.0 CD A:LYS242 3.4 34.3 1.0 CB A:GLU327 3.4 28.4 1.0 C A:PHE236 3.5 29.7 1.0 CA A:ALA237 3.5 26.1 1.0 CG A:LYS242 3.6 37.4 1.0 N A:ALA237 3.6 30.4 1.0 C09 A:8E3407 3.7 32.8 1.0 C04 A:8E3407 3.7 29.5 1.0 NZ A:LYS242 3.9 34.8 1.0 O A:ASN326 4.0 36.2 1.0 CA A:GLU327 4.1 31.7 1.0 C22 A:8E3407 4.2 30.6 1.0 OE1 A:GLU327 4.3 37.1 1.0 CB A:LYS242 4.5 33.3 1.0 CA A:PHE236 4.5 28.1 1.0 CG A:GLU327 4.6 29.8 1.0 CD A:GLU327 4.6 35.7 1.0 N A:PHE236 4.7 27.0 1.0 OG A:SER243 4.8 31.1 1.0 C A:ASN326 4.9 36.0 1.0 N10 A:8E3407 4.9 29.1 1.0 N A:GLU327 5.0 32.2 1.0 C02 A:8E3407 5.0 28.7 1.0

Fluorine binding site 2 out of 4 in the Novel Orally Efficacious Inhibitors Complexed with PARP1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel Orally Efficacious Inhibitors Complexed with PARP1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F407 b:25.0 occ:1.00 F07 B:8E3407 0.0 25.0 1.0 C06 B:8E3407 1.4 24.2 1.0 C08 B:8E3407 2.4 26.0 1.0 C05 B:8E3407 2.4 26.3 1.0 O B:PHE236 3.1 23.1 1.0 CB B:GLU327 3.3 25.9 1.0 CB B:ALA237 3.3 23.0 1.0 CE B:LYS242 3.3 24.9 1.0 C B:PHE236 3.4 24.4 1.0 CD B:LYS242 3.6 24.3 1.0 CA B:ALA237 3.6 22.3 1.0 N B:ALA237 3.6 22.1 1.0 C04 B:8E3407 3.6 25.3 1.0 C09 B:8E3407 3.7 26.0 1.0 CG B:LYS242 3.7 26.4 1.0 NZ B:LYS242 4.0 28.8 1.0 CA B:GLU327 4.0 24.9 1.0 O B:ASN326 4.1 23.5 1.0 C22 B:8E3407 4.1 29.1 1.0 OE2 B:GLU327 4.3 26.9 1.0 CA B:PHE236 4.5 23.5 1.0 CG B:GLU327 4.5 26.7 1.0 CD B:GLU327 4.5 25.9 1.0 N B:PHE236 4.5 20.8 1.0 CB B:LYS242 4.7 24.7 1.0 OG B:SER243 4.7 26.0 1.0 N10 B:8E3407 4.9 26.3 1.0 C02 B:8E3407 4.9 24.6 1.0 C B:ASN326 5.0 26.5 1.0 N B:GLU327 5.0 27.8 1.0 O B:HOH523 5.0 23.4 1.0

Fluorine binding site 3 out of 4 in the Novel Orally Efficacious Inhibitors Complexed with PARP1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Novel Orally Efficacious Inhibitors Complexed with PARP1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F403 b:30.9 occ:1.00 F07 C:8E3403 0.0 30.9 1.0 C06 C:8E3403 1.4 29.4 1.0 C08 C:8E3403 2.4 31.6 1.0 C05 C:8E3403 2.4 28.6 1.0 O C:PHE236 3.1 25.7 1.0 CB C:ALA237 3.2 31.9 1.0 CB C:GLU327 3.2 27.3 1.0 CE C:LYS242 3.3 34.1 1.0 CD C:LYS242 3.5 31.1 1.0 C C:PHE236 3.5 31.4 1.0 CA C:ALA237 3.5 31.5 1.0 N C:ALA237 3.6 29.2 1.0 CG C:LYS242 3.6 34.0 1.0 C04 C:8E3403 3.6 29.3 1.0 C09 C:8E3403 3.7 30.6 1.0 CA C:GLU327 4.0 32.8 1.0 O C:ASN326 4.0 30.2 1.0 NZ C:LYS242 4.0 31.6 1.0 C22 C:8E3403 4.1 35.2 1.0 OE2 C:GLU327 4.3 36.4 1.0 CD C:GLU327 4.5 36.6 1.0 CG C:GLU327 4.5 35.5 1.0 CA C:PHE236 4.5 29.9 1.0 CB C:LYS242 4.5 34.0 1.0 N C:PHE236 4.6 26.5 1.0 C C:ASN326 4.8 37.7 1.0 N C:GLU327 4.9 31.4 1.0 OG C:SER243 4.9 27.7 1.0 N10 C:8E3403 4.9 31.3 1.0 C02 C:8E3403 4.9 27.5 1.0 O C:HOH507 5.0 32.4 1.0

Fluorine binding site 4 out of 4 in the Novel Orally Efficacious Inhibitors Complexed with PARP1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Novel Orally Efficacious Inhibitors Complexed with PARP1 within 5.0Å range: probe atom residue distance (Å) B Occ D:F403 b:34.6 occ:1.00 F07 D:8E3403 0.0 34.6 1.0 C06 D:8E3403 1.4 33.5 1.0 C05 D:8E3403 2.4 33.5 1.0 C08 D:8E3403 2.4 35.4 1.0 O D:PHE236 3.1 34.0 1.0 CB D:ALA237 3.2 31.9 1.0 CE D:LYS242 3.3 33.9 1.0 CB D:GLU327 3.4 32.5 1.0 C D:PHE236 3.4 33.8 1.0 CA D:ALA237 3.5 34.9 1.0 CD D:LYS242 3.5 34.1 1.0 N D:ALA237 3.5 30.9 1.0 CG D:LYS242 3.6 35.1 1.0 C04 D:8E3403 3.6 34.1 1.0 C09 D:8E3403 3.7 36.6 1.0 NZ D:LYS242 4.0 36.8 1.0 CA D:GLU327 4.0 36.0 1.0 O D:ASN326 4.1 37.0 1.0 C22 D:8E3403 4.1 38.5 1.0 OE1 D:GLU327 4.4 35.1 1.0 CA D:PHE236 4.4 35.4 1.0 N D:PHE236 4.5 29.8 1.0 CG D:GLU327 4.6 33.3 1.0 CD D:GLU327 4.6 31.7 1.0 CB D:LYS242 4.6 37.3 1.0 OG D:SER243 4.8 38.2 1.0 C02 D:8E3403 4.9 39.0 1.0 N10 D:8E3403 4.9 35.9 1.0 C D:ASN326 5.0 38.5 1.0 C D:ALA237 5.0 33.6 1.0 N D:GLU327 5.0 35.6 1.0

X.Chen, X.Huan, Q.Liu, Y.Wang, Q.He, C.Tan, Y.Chen, J.Ding, Y.Xu, Z.Miao, C.Yang. Design and Synthesis of 2-(4,5,6,7-Tetrahydrothienopyridin-2-Yl)-Benzoimidazole Carboxamides As Novel Orally Efficacious Poly(Adp-Ribose)Polymerase (Parp) Inhibitors Eur J Med Chem V. 145 389 2018.
ISSN: ISSN 1768-3254
PubMed: 29335205
DOI: 10.1016/J.EJMECH.2018.01.018