Chlorine in PDB 4l2f: Tankyrase 2 in Complex with 6-Chloro Flavone

All present enzymatic activity of Tankyrase 2 in Complex with 6-Chloro Flavone:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 6-Chloro Flavone, PDB code: 4l2f was solved by M.Narwal, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.87 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.350, 98.240, 119.490, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.2

The structure of Tankyrase 2 in Complex with 6-Chloro Flavone also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Tankyrase 2 in Complex with 6-Chloro Flavone (pdb code 4l2f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Tankyrase 2 in Complex with 6-Chloro Flavone, PDB code: 4l2f:

Chlorine binding site 1 out of 1 in the Tankyrase 2 in Complex with 6-Chloro Flavone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tankyrase 2 in Complex with 6-Chloro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1201 b:46.6 occ:1.00 CL1 A:1V31201 0.0 46.6 1.0 CAK A:1V31201 1.6 41.6 1.0 CAL A:1V31201 2.5 41.2 1.0 CAG A:1V31201 2.6 36.2 1.0 OE1 C:GLU1138 2.9 23.6 1.0 CG C:GLU1138 3.1 20.3 1.0 CB C:GLU1138 3.2 17.0 1.0 CD C:GLU1138 3.2 24.5 1.0 O A:PHE1061 3.5 11.0 1.0 CG A:LYS1067 3.5 12.7 1.0 CB A:ALA1062 3.6 9.4 1.0 CAJ A:1V31201 3.8 39.2 1.0 CAC A:1V31201 3.9 36.1 1.0 C A:PHE1061 3.9 10.4 1.0 CA A:ALA1062 4.0 9.9 1.0 CA C:GLU1138 4.1 14.3 1.0 CD A:LYS1067 4.1 13.7 1.0 OE2 C:GLU1138 4.2 23.2 1.0 N A:ALA1062 4.2 9.7 1.0 CAF A:1V31201 4.3 38.0 1.0 N A:PHE1061 4.7 10.7 1.0 CB A:LYS1067 4.8 12.0 1.0 CA A:PHE1061 4.9 10.6 1.0 CD1 A:TYR1060 4.9 15.4 1.0 CB A:TYR1060 4.9 13.5 1.0 O C:HOH1301 5.0 8.9 1.0 N C:TYR1139 5.0 12.5 1.0 CE A:LYS1067 5.0 13.5 1.0 CAD A:1V31201 5.0 32.5 1.0

M.Narwal, J.Koivunen, T.Haikarainen, E.Obaji, O.E.Legala, H.Venkannagari, P.Joensuu, T.Pihlajaniemi, L.Lehtio. Discovery of Tankyrase Inhibiting Flavones with Increased Potency and Isoenzyme Selectivity. J.Med.Chem. V. 56 7880 2013.
ISSN: ISSN 0022-2623
PubMed: 24116873
DOI: 10.1021/JM401463Y