Fluorine in PDB 7cmw: Complex Structure of PARP1 Catalytic Domain with Pamiparib

All present enzymatic activity of Complex Structure of PARP1 Catalytic Domain with Pamiparib:
2.4.2.30;

The structure of Complex Structure of PARP1 Catalytic Domain with Pamiparib, PDB code: 7cmw was solved by Y.C.Feng, H.Peng, Y.Hong, Y.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.16 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.798, 92.427, 164.495, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 25.8

The binding sites of Fluorine atom in the Complex Structure of PARP1 Catalytic Domain with Pamiparib (pdb code 7cmw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Complex Structure of PARP1 Catalytic Domain with Pamiparib, PDB code: 7cmw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Complex Structure of PARP1 Catalytic Domain with Pamiparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex Structure of PARP1 Catalytic Domain with Pamiparib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:2.6 occ:1.00 F A:DS91101 0.0 2.6 1.0 C10 A:DS91101 1.3 2.5 1.0 C11 A:DS91101 2.4 1.5 1.0 C9 A:DS91101 2.4 1.4 1.0 CB A:ALA898 3.1 5.5 1.0 O A:PHE897 3.2 10.2 1.0 CG A:GLU988 3.3 10.3 1.0 C A:PHE897 3.5 7.0 1.0 CA A:ALA898 3.5 4.0 1.0 CE A:LYS903 3.6 10.0 1.0 N A:ALA898 3.6 6.6 1.0 C12 A:DS91101 3.6 2.3 1.0 C8 A:DS91101 3.6 1.5 1.0 CG A:LYS903 3.8 8.9 1.0 CD A:LYS903 3.8 8.8 1.0 C15 A:DS91101 4.1 1.3 1.0 O A:ASN987 4.2 11.2 1.0 CD A:GLU988 4.3 10.4 1.0 CB A:GLU988 4.4 9.4 1.0 CA A:GLU988 4.4 6.6 1.0 NZ A:LYS903 4.4 12.8 1.0 CA A:PHE897 4.5 2.9 1.0 N A:PHE897 4.6 4.6 1.0 OE2 A:GLU988 4.6 17.0 1.0 CB A:LYS903 4.8 9.8 1.0 O A:HOH1221 4.8 5.6 1.0 OG A:SER904 4.8 5.6 1.0 N3 A:DS91101 4.9 3.5 1.0 C7 A:DS91101 4.9 1.3 1.0 O A:DS91101 5.0 2.5 1.0

Fluorine binding site 2 out of 2 in the Complex Structure of PARP1 Catalytic Domain with Pamiparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex Structure of PARP1 Catalytic Domain with Pamiparib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:2.8 occ:1.00 F B:DS91101 0.0 2.8 1.0 C10 B:DS91101 1.3 0.8 1.0 C11 B:DS91101 2.4 0.0 1.0 C9 B:DS91101 2.4 1.6 1.0 O B:PHE897 3.2 5.5 1.0 CB B:ALA898 3.2 2.7 1.0 CB B:GLU988 3.3 5.2 1.0 CE B:LYS903 3.5 4.8 1.0 C B:PHE897 3.5 4.1 1.0 CA B:ALA898 3.6 3.2 1.0 C12 B:DS91101 3.6 1.3 1.0 C8 B:DS91101 3.6 2.4 1.0 CD B:LYS903 3.7 5.3 1.0 N B:ALA898 3.7 3.4 1.0 NZ B:LYS903 3.8 5.9 1.0 CA B:GLU988 4.0 5.4 1.0 CG B:LYS903 4.1 5.8 1.0 C15 B:DS91101 4.1 2.1 1.0 O B:ASN987 4.1 4.1 1.0 OE2 B:GLU988 4.2 8.5 1.0 CD B:GLU988 4.4 6.8 1.0 CG B:GLU988 4.5 6.2 1.0 CA B:PHE897 4.5 3.4 1.0 N B:PHE897 4.6 2.7 1.0 N3 B:DS91101 4.9 1.7 1.0 C7 B:DS91101 4.9 0.8 1.0 O B:DS91101 4.9 1.9 1.0 CB B:LYS903 4.9 7.6 1.0 C B:ASN987 5.0 7.2 1.0 N B:GLU988 5.0 7.7 1.0

H.Wang, B.Ren, Y.Liu, B.Jiang, Y.Guo, M.Wei, L.Luo, X.Kuang, M.Qiu, L.Lv, H.Xu, R.Qi, H.Yan, D.Xu, Z.Wang, C.X.Huo, Y.Zhu, Y.Zhao, Y.Wu, Z.Qin, D.Su, T.Tang, F.Wang, X.Sun, Y.Feng, H.Peng, X.Wang, Y.Gao, Y.Liu, W.Gong, F.Yu, X.Liu, L.Wang, C.Zhou. Discovery of Pamiparib (Bgb-290), A Potent and Selective Poly (Adp-Ribose) Polymerase (Parp) Inhibitor in Clinical Development. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33264017
DOI: 10.1021/ACS.JMEDCHEM.0C01346