Bromine in PDB 3p0n: Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor

All present enzymatic activity of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor:
2.4.2.30;

The structure of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor, PDB code: 3p0n was solved by T.Karlberg, M.I.Siponen, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, I.Johansson, T.Kotenyova, E.Kouznetsova, M.Moche, P.Nordlund, T.Nyman, C.Persson, P.Schutz, A.Sehic, A.G.Thorsell, L.Tresaugues, S.Van Den Berg, E.Wahlberg, J.Weigelt, M.Welin, H.Schuler, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.38 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.300, 98.214, 118.684, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 19.5

The structure of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Bromine atom in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor (pdb code 3p0n). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor, PDB code: 3p0n:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1163 b:49.2 occ:1.00 BR A:BPU1163 0.0 49.2 1.0 CAJ A:BPU1163 1.9 19.9 1.0 O A:HOH391 2.3 29.6 1.0 CAH A:BPU1163 2.8 16.0 1.0 CAD A:BPU1163 2.9 16.1 1.0 O A:HOH422 3.1 27.9 1.0 O A:HOH231 4.1 22.6 1.0 CAL A:BPU1163 4.1 10.9 1.0 O A:HOH39 4.1 9.6 1.0 CAF A:BPU1163 4.2 13.7 1.0 CG1 A:ILE1075 4.4 21.6 1.0 O A:HIS1048 4.4 18.1 1.0 CD1 A:ILE1075 4.6 27.3 1.0 CAN A:BPU1163 4.7 9.3 1.0 CB A:TYR1050 4.7 16.2 1.0 O A:ALA1049 4.7 20.3 1.0 CD1 A:TYR1071 4.9 13.8 1.0 CA A:TYR1050 4.9 17.8 1.0 CG A:TYR1050 5.0 16.4 1.0

Bromine binding site 2 out of 2 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1163 b:49.1 occ:1.00 BR C:BPU1163 0.0 49.1 1.0 CAJ C:BPU1163 1.9 20.1 1.0 CAH C:BPU1163 2.8 17.1 1.0 CAD C:BPU1163 2.9 14.6 1.0 O C:HOH79 4.0 13.8 1.0 CAL C:BPU1163 4.1 10.9 1.0 CAF C:BPU1163 4.2 12.7 1.0 O C:HOH74 4.2 22.5 1.0 CG1 C:ILE1075 4.3 18.8 1.0 CD1 C:ILE1075 4.3 23.0 1.0 O C:HIS1048 4.4 24.5 1.0 O C:ALA1049 4.5 25.5 1.0 CAN C:BPU1163 4.6 11.7 1.0 CB C:TYR1050 4.9 22.8 1.0 C C:ALA1049 5.0 24.7 1.0 CD1 C:TYR1071 5.0 12.6 1.0 CE2 C:PHE1035 5.0 33.4 1.0

E.Wahlberg, T.Karlberg, E.Kouznetsova, N.Markova, A.Macchiarulo, A.G.Thorsell, E.Pol, A.Frostell, T.Ekblad, B.Kull, G.M.Robertson, R.Pellicciari, H.Schuler, J.Weigelt. Family-Wide Chemical Profiling and Structural Analysis of Parp and Tankyrase Inhibitors Nat.Biotechnol. V. 30 283 2012.
ISSN: ISSN 1087-0156
PubMed: 22343925
DOI: 10.1038/NBT.2121