Bromine in PDB 4kzu: Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone, PDB code: 4kzu 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)	29.90 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.140, 98.550, 118.030, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 21.4

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone (pdb code 4kzu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone, PDB code: 4kzu:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1201 b:67.7 occ:1.00 BR1 A:A731201 0.0 67.7 1.0 CAK A:A731201 2.0 38.6 1.0 CAL A:A731201 2.9 31.4 1.0 CAM A:A731201 2.9 32.6 1.0 CE2 A:PHE1035 3.8 36.4 1.0 O A:HOH1370 4.0 30.2 1.0 CD1 A:ILE1075 4.0 30.0 1.0 CG1 A:ILE1075 4.2 28.2 1.0 O A:ALA1049 4.2 30.4 1.0 CAJ A:A731201 4.2 27.4 1.0 CAI A:A731201 4.2 26.9 1.0 CZ A:PHE1035 4.5 38.3 1.0 O A:HOH1345 4.5 27.4 1.0 CD2 A:PHE1035 4.6 33.5 1.0 CAG A:A731201 4.7 26.1 1.0 CD A:PRO1034 4.8 25.4 1.0 O A:HIS1048 4.9 27.0 1.0 C A:ALA1049 5.0 28.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1201 b:69.0 occ:1.00 BR1 B:A731201 0.0 69.0 1.0 CAK B:A731201 2.0 37.2 1.0 CAL B:A731201 2.9 31.6 1.0 CAM B:A731201 2.9 33.4 1.0 CE2 B:PHE1035 3.7 36.1 1.0 O B:HOH1373 3.8 36.2 1.0 O B:ALA1049 3.9 30.8 1.0 CAJ B:A731201 4.2 29.0 1.0 CAI B:A731201 4.2 27.7 1.0 CD1 B:ILE1075 4.3 32.1 1.0 CG1 B:ILE1075 4.3 29.9 1.0 CZ B:PHE1035 4.6 38.2 1.0 CD2 B:PHE1035 4.6 35.4 1.0 O B:HOH1372 4.7 29.6 1.0 CAG B:A731201 4.7 26.3 1.0 C B:ALA1049 4.9 31.6 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