Fluorine in PDB 5wrz: Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor

All present enzymatic activity of Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor:
2.4.2.30;

The structure of Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor, PDB code: 5wrz was solved by R.Cao, Y.L.Wang, J.Zhou, N.Huang, B.L.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.60 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.770, 92.350, 163.200, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28

The binding sites of Fluorine atom in the Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor (pdb code 5wrz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor, PDB code: 5wrz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:13.1 occ:1.00 FAB A:7U31101 0.0 13.1 1.0 CAN A:7U31101 1.3 11.1 1.0 CAE A:7U31101 2.3 10.8 1.0 CAC A:7U31101 2.3 11.1 1.0 CG A:GLU988 3.2 12.8 1.0 O A:PHE897 3.2 6.3 1.0 CB A:ALA898 3.5 6.5 1.0 C A:PHE897 3.5 6.5 1.0 CE A:LYS903 3.5 8.8 1.0 CAR A:7U31101 3.5 10.6 1.0 CAD A:7U31101 3.6 11.6 1.0 N A:ALA898 3.8 6.4 1.0 CA A:ALA898 3.9 6.5 1.0 CD A:LYS903 3.9 8.4 1.0 CD A:GLU988 4.0 12.3 1.0 CAQ A:7U31101 4.1 11.4 1.0 NZ A:LYS903 4.1 9.5 1.0 CG A:LYS903 4.1 7.9 1.0 CA A:GLU988 4.2 10.0 1.0 CB A:GLU988 4.3 11.1 1.0 O A:ASN987 4.3 8.6 1.0 OE2 A:GLU988 4.3 13.5 1.0 CA A:PHE897 4.4 6.7 1.0 N A:PHE897 4.5 6.8 1.0 CAP A:7U31101 4.7 10.3 1.0 OE1 A:GLU988 4.7 13.0 1.0 OAA A:7U31101 4.9 9.4 1.0

Fluorine binding site 2 out of 2 in the Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:12.6 occ:1.00 FAB B:7U31101 0.0 12.6 1.0 CAN B:7U31101 1.2 11.0 1.0 CAE B:7U31101 2.1 10.6 1.0 CAC B:7U31101 2.3 10.8 1.0 O B:PHE897 3.1 8.9 1.0 CB B:ALA898 3.3 8.8 1.0 CAR B:7U31101 3.4 10.9 1.0 C B:PHE897 3.5 8.8 1.0 CAD B:7U31101 3.5 10.7 1.0 CG B:GLU988 3.6 17.8 1.0 N B:ALA898 3.7 8.8 1.0 CA B:ALA898 3.7 8.8 1.0 CD B:LYS903 3.7 9.7 1.0 CE B:LYS903 3.7 9.5 1.0 CG B:LYS903 3.8 9.6 1.0 CAQ B:7U31101 3.9 11.3 1.0 NZ B:LYS903 4.0 9.2 1.0 CA B:GLU988 4.2 15.0 1.0 O B:ASN987 4.2 13.5 1.0 CB B:GLU988 4.2 17.2 1.0 CD B:GLU988 4.3 17.3 1.0 OE2 B:GLU988 4.3 16.9 1.0 CA B:PHE897 4.4 8.6 1.0 CAP B:7U31101 4.6 10.8 1.0 CE2 B:TYR907 4.6 14.7 1.0 N B:PHE897 4.6 8.6 1.0 OAA B:7U31101 4.8 10.1 1.0 CB B:LYS903 4.8 9.4 1.0

R.Cao, Y.L.Wang, J.Zhou, N.Huang, B.L.Xu. Structure of Human PARP1 Catalytic Domain Bound to A Phthalazinone Inhibitor To Be Published.