Fluorine in PDB 3p0p: 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: 3p0p 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)	24.86 / 2.49
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.647, 97.892, 118.211, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 26.1

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 Fluorine atom in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor (pdb code 3p0p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor, PDB code: 3p0p:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F1163 b:30.7 occ:1.00 FAC A:NNF1163 0.0 30.7 1.0 CAP A:NNF1163 1.3 29.5 1.0 CAD A:NNF1163 2.3 27.3 1.0 CAE A:NNF1163 2.4 27.8 1.0 CE2 A:PHE1035 3.4 23.6 1.0 CAF A:NNF1163 3.6 25.0 1.0 CAG A:NNF1163 3.6 25.3 1.0 CZ A:PHE1035 3.8 22.1 1.0 O A:ALA1049 3.9 23.0 1.0 O A:ARG1047 4.0 26.8 1.0 CAQ A:NNF1163 4.1 22.3 1.0 CD2 A:PHE1035 4.6 20.5 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F2 b:44.5 occ:1.00 FAC C:NNF2 0.0 44.5 1.0 CAP C:NNF2 1.3 39.6 1.0 CAE C:NNF2 2.3 38.3 1.0 CAD C:NNF2 2.3 36.2 1.0 O C:HOH109 3.1 23.0 1.0 CAF C:NNF2 3.5 35.0 1.0 CAG C:NNF2 3.5 35.7 1.0 CZ C:PHE1035 3.8 19.6 1.0 CE2 C:PHE1035 3.9 21.7 1.0 CAQ C:NNF2 4.0 32.3 1.0 O C:ALA1049 4.4 37.8 1.0 CE1 C:PHE1035 5.0 20.8 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