Fluorine in PDB 1uk0: Crystal Structure of Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel Inhibitor

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

The structure of Crystal Structure of Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel Inhibitor, PDB code: 1uk0 was solved by T.Kinoshita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	179.820, 53.550, 92.010, 90.00, 114.40, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Crystal Structure of Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel Inhibitor (pdb code 1uk0). 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 Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel Inhibitor, PDB code: 1uk0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel 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 Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:17.6 occ:1.00 F1 A:FRM501 0.0 17.6 1.0 C44 A:FRM501 1.3 9.5 1.0 C45 A:FRM501 2.2 13.4 1.0 C43 A:FRM501 2.3 7.0 1.0 NH1 A:ARG217 3.4 18.7 1.0 C46 A:FRM501 3.4 16.4 1.0 CD1 A:LEU108 3.5 9.3 1.0 C42 A:FRM501 3.6 8.2 1.0 CB A:ARG217 3.8 5.2 1.0 CD A:ARG217 3.9 9.7 1.0 O A:HOH582 4.0 20.2 1.0 C40 A:FRM501 4.0 15.3 1.0 CB A:LEU108 4.0 10.4 1.0 CZ A:ARG217 4.1 16.2 1.0 CG A:ARG217 4.3 4.7 1.0 O A:HOH540 4.4 18.2 1.0 CG A:LEU108 4.4 10.2 1.0 NE A:ARG217 4.5 19.1 1.0 O A:ILE218 4.6 2.9 1.0 OD1 A:ASP109 4.8 10.1 1.0 NH2 A:ARG217 4.8 10.3 1.0 N A:ILE218 4.8 2.0 1.0 C A:ILE218 5.0 2.0 1.0 O A:ASP105 5.0 2.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel 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 Catalytic Domain of Human Poly(Adp- Ribose) Polymerase with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:9.6 occ:1.00 F1 B:FRM502 0.0 9.6 1.0 C44 B:FRM502 1.3 4.6 1.0 C45 B:FRM502 2.3 6.6 1.0 C43 B:FRM502 2.4 4.0 1.0 O B:HOH505 3.0 4.8 1.0 NH1 B:ARG217 3.5 19.1 1.0 C46 B:FRM502 3.6 5.6 1.0 C42 B:FRM502 3.6 5.8 1.0 CD1 B:LEU108 3.9 4.0 1.0 CB B:ARG217 3.9 10.9 1.0 CZ B:ARG217 4.0 20.5 1.0 C40 B:FRM502 4.1 2.8 1.0 CB B:LEU108 4.3 5.4 1.0 CD B:ARG217 4.4 17.8 1.0 O B:ILE218 4.4 5.0 1.0 NE B:ARG217 4.5 20.7 1.0 NH2 B:ARG217 4.6 20.6 1.0 CG B:ARG217 4.6 16.1 1.0 CG B:LEU108 4.7 7.5 1.0 N B:ILE218 4.7 5.7 1.0 C B:ARG217 4.7 7.8 1.0 OD1 B:ASP109 4.8 11.7 1.0 C B:ILE218 4.8 2.0 1.0 CA B:ARG217 5.0 8.5 1.0

T.Kinoshita, I.Nakanishi, M.Warizaya, A.Iwashita, Y.Kido, K.Hattori, T.Fujii. Inhibitor-Induced Structural Change of the Active Site of Human Poly(Adp-Ribose) Polymerase. Febs Lett. V. 556 43 2004.
ISSN: ISSN 0014-5793
PubMed: 14706823
DOI: 10.1016/S0014-5793(03)01362-0