Fluorine in PDB 4py4: Crystal Structure of Human Poly(Adp-Ribose) Polymerase 14, Catalytic Domain in Complex with An Inhibitor XL2

All present enzymatic activity of Crystal Structure of Human Poly(Adp-Ribose) Polymerase 14, Catalytic Domain in Complex with An Inhibitor XL2:
2.4.2.30;

The structure of Crystal Structure of Human Poly(Adp-Ribose) Polymerase 14, Catalytic Domain in Complex with An Inhibitor XL2, PDB code: 4py4 was solved by J.Li, Y.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.12 / 2.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.580, 66.910, 144.680, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of Human Poly(Adp-Ribose) Polymerase 14, Catalytic Domain in Complex with An Inhibitor XL2 (pdb code 4py4). 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 14, Catalytic Domain in Complex with An Inhibitor XL2, PDB code: 4py4:
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 14, Catalytic Domain in Complex with An Inhibitor XL2


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 14, Catalytic Domain in Complex with An Inhibitor XL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1901 b:30.9 occ:1.00 F13 A:XL21901 0.0 30.9 1.0 C02 A:XL21901 1.3 28.7 1.0 C03 A:XL21901 2.4 28.7 1.0 C01 A:XL21901 2.4 21.7 1.0 CD2 A:TYR1721 3.2 22.8 1.0 CE2 A:TYR1721 3.2 24.4 1.0 CG A:TYR1721 3.3 23.2 1.0 CZ A:TYR1721 3.3 32.3 1.0 CD1 A:TYR1721 3.3 27.0 1.0 CE1 A:TYR1721 3.3 28.7 1.0 CB A:ALA1716 3.4 14.3 1.0 C04 A:XL21901 3.7 25.1 1.0 C06 A:XL21901 3.7 24.3 1.0 CA A:ALA1716 3.8 15.5 1.0 CB A:LEU1782 4.0 23.8 1.0 CD2 A:LEU1782 4.1 27.6 1.0 OH A:TYR1721 4.1 35.0 1.0 CB A:TYR1721 4.1 19.1 1.0 N A:ALA1716 4.2 14.9 1.0 C05 A:XL21901 4.2 28.2 1.0 O A:PHE1715 4.4 16.0 1.0 C A:PHE1715 4.4 14.5 1.0 O A:SER1781 4.6 20.7 1.0 CG A:LEU1782 4.7 21.7 1.0 C10 A:XL21901 5.0 21.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Poly(Adp-Ribose) Polymerase 14, Catalytic Domain in Complex with An Inhibitor XL2


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 14, Catalytic Domain in Complex with An Inhibitor XL2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1901 b:36.8 occ:1.00 F13 B:XL21901 0.0 36.8 1.0 C02 B:XL21901 1.3 30.1 1.0 C01 B:XL21901 2.4 25.8 1.0 C03 B:XL21901 2.4 29.0 1.0 CD2 B:TYR1721 3.5 36.1 1.0 C06 B:XL21901 3.7 23.5 1.0 C04 B:XL21901 3.7 28.7 1.0 CB B:TYR1721 3.8 21.3 1.0 CB B:ALA1716 3.8 14.1 1.0 CD2 B:LEU1782 4.0 24.3 1.0 CG B:TYR1721 4.1 35.1 1.0 CB B:LEU1782 4.1 18.8 1.0 C05 B:XL21901 4.2 26.2 1.0 CA B:ALA1716 4.5 13.8 1.0 CE2 B:TYR1721 4.5 35.7 1.0 CE2 B:TYR1727 4.7 22.2 1.0 CG B:LEU1782 4.8 18.6 1.0 N B:ALA1716 4.8 16.7 1.0 C10 B:XL21901 4.9 21.4 1.0 C B:PHE1715 4.9 16.3 1.0 CA B:TYR1721 5.0 19.1 1.0 O B:PHE1715 5.0 16.9 1.0 C B:TYR1721 5.0 18.4 1.0

J.Li, Y.Xu. Crystal Structure of Human Poly(Adp-Ribose) Polymerase 14, Catalytic Domain in Complex with An Inhibitor XL2 To Be Published.