Fluorine in PDB 1uk1: Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor

All present enzymatic activity of Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor:
2.4.2.30;

The structure of Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor, PDB code: 1uk1 was solved by T.Kinoshita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	179.960, 53.270, 91.470, 90.00, 113.80, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor (pdb code 1uk1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor, PDB code: 1uk1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:16.9 occ:1.00 F53 A:FRQ501 0.0 16.9 1.0 C5 A:FRQ501 1.3 6.8 1.0 C4 A:FRQ501 2.3 6.0 1.0 C6 A:FRQ501 2.3 6.5 1.0 O14 A:FRQ501 2.5 11.6 1.0 C13 A:FRQ501 2.7 9.0 1.0 N A:ALA898 2.8 6.3 1.0 CB A:ALA898 3.3 5.8 1.0 OG A:SER904 3.3 12.5 1.0 C A:PHE897 3.4 8.1 1.0 CB A:SER904 3.5 11.4 1.0 O A:TRP861 3.5 16.2 1.0 C3 A:FRQ501 3.5 4.1 1.0 C1 A:FRQ501 3.6 8.8 1.0 CA A:ALA898 3.6 7.6 1.0 CA A:PHE897 3.8 9.2 1.0 CA A:SER904 3.8 12.0 1.0 N12 A:FRQ501 4.0 6.0 1.0 C2 A:FRQ501 4.0 5.6 1.0 N A:SER904 4.2 8.8 1.0 O A:PHE897 4.2 9.8 1.0 N A:PHE897 4.2 10.2 1.0 O A:TYR896 4.3 10.7 1.0 O A:LYS903 4.4 2.0 1.0 C A:LYS903 4.5 6.2 1.0 C A:TYR896 4.5 10.2 1.0 C A:TRP861 4.5 10.6 1.0 CE2 A:TYR907 4.6 11.9 1.0 N10 A:FRQ501 4.6 3.5 1.0 CD2 A:TYR907 4.7 10.4 1.0 C11 A:FRQ501 4.8 5.1 1.0 CA A:HIS862 4.9 7.2 1.0 C A:ALA898 4.9 9.9 1.0 N A:GLY863 4.9 11.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Poly(Adp-Ribose) Polymerase Complexed with A Potent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:15.6 occ:1.00 F53 B:FRQ502 0.0 15.6 1.0 C5 B:FRQ502 1.3 8.9 1.0 C4 B:FRQ502 2.3 7.0 1.0 C6 B:FRQ502 2.3 10.8 1.0 O14 B:FRQ502 2.5 11.1 1.0 C13 B:FRQ502 2.7 7.3 1.0 N B:ALA898 2.9 4.5 1.0 C B:PHE897 3.1 2.4 1.0 CB B:ALA898 3.3 9.4 1.0 CB B:SER904 3.5 12.7 1.0 C3 B:FRQ502 3.6 9.7 1.0 O B:PHE897 3.6 2.0 1.0 C1 B:FRQ502 3.6 12.5 1.0 O B:TRP861 3.6 12.4 1.0 CA B:PHE897 3.7 2.0 1.0 CA B:ALA898 3.7 9.2 1.0 OG B:SER904 3.7 15.1 1.0 O B:TYR896 3.9 10.5 1.0 CA B:SER904 3.9 12.7 1.0 C2 B:FRQ502 4.0 13.3 1.0 N12 B:FRQ502 4.1 7.2 1.0 N B:PHE897 4.3 4.1 1.0 C B:TYR896 4.3 7.2 1.0 CE2 B:TYR907 4.4 16.8 1.0 N B:SER904 4.4 9.4 1.0 CD2 B:TYR907 4.5 17.6 1.0 NZ B:LYS903 4.6 21.5 1.0 CA B:HIS862 4.6 4.4 1.0 N10 B:FRQ502 4.7 8.6 1.0 CG B:LYS903 4.7 12.6 1.0 N B:GLY863 4.7 4.8 1.0 C B:TRP861 4.7 10.2 1.0 C B:ALA898 4.8 10.6 1.0 C11 B:FRQ502 4.9 7.4 1.0 C B:LYS903 4.9 10.9 1.0 O B:LYS903 4.9 9.5 1.0 CB B:PHE897 5.0 3.1 1.0

K.Hattori, Y.Kido, H.Yamamoto, J.Ishida, K.Kamijo, K.Murano, M.Ohkubo, T.Kinoshita, A.Iwashita, K.Mihara, S.Yamazaki, N.Matsuoka, Y.Teramura, H.Miyake. Rational Approaches to Discovery of Orally Active and Brain-Penetrable Quinazolinone Inhibitors of Poly(Adp-Ribose)Polymerase J.Med.Chem. V. 47 4151 2004.
ISSN: ISSN 0022-2623
PubMed: 15293985
DOI: 10.1021/JM0499256