Zinc in PDB 3kr8: Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939

All present enzymatic activity of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939:
2.4.2.30;

The structure of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939, PDB code: 3kr8 was solved by T.Karlberg, P.Schutz, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, A.Johansson, I.Johansson, A.Kallas, T.Kotenyova, A.Kotzsch, P.Kraulis, T.K.Nielsen, M.Moche, P.Nordlund, T.Nyman, C.Persson, M.I.Siponen, A.G.Thorsell, L.Tresaugues, S.Van Den Berg, J.Weigelt, M.Welin, M.Wisniewska, H.Schuler, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.46 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.750, 97.975, 119.464, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 25.5

The structure of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 (pdb code 3kr8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939, PDB code: 3kr8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:21.0 occ:1.00 ND1 A:HIS1084 2.1 22.5 1.0 SG A:CYS1081 2.3 16.3 1.0 SG A:CYS1089 2.4 15.1 1.0 SG A:CYS1092 2.5 19.9 1.0 CE1 A:HIS1084 3.0 25.4 1.0 CB A:CYS1081 3.2 18.3 1.0 CB A:CYS1089 3.2 14.7 1.0 CG A:HIS1084 3.2 24.3 1.0 CB A:CYS1092 3.3 17.0 1.0 CB A:HIS1084 3.7 20.8 1.0 N A:HIS1084 3.8 21.0 1.0 N A:CYS1092 4.1 16.5 1.0 NE2 A:HIS1084 4.2 27.9 1.0 CA A:CYS1092 4.3 17.1 1.0 CD2 A:HIS1084 4.3 25.6 1.0 CA A:HIS1084 4.3 20.4 1.0 CB A:VAL1083 4.4 21.8 1.0 CA A:CYS1081 4.6 18.1 1.0 CA A:CYS1089 4.6 14.7 1.0 N A:VAL1083 4.8 21.3 1.0 C A:VAL1083 4.8 21.3 1.0 CA A:VAL1083 4.8 21.0 1.0 CG1 A:VAL1083 4.9 19.5 1.0 O A:HOH123 5.0 17.0 1.0

Zinc binding site 2 out of 2 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor XAV939 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1 b:15.4 occ:1.00 ND1 C:HIS1084 2.2 16.7 1.0 SG C:CYS1081 2.3 12.6 1.0 SG C:CYS1089 2.3 9.8 1.0 SG C:CYS1092 2.3 13.8 1.0 CE1 C:HIS1084 3.1 15.8 1.0 CG C:HIS1084 3.2 17.4 1.0 CB C:CYS1081 3.2 14.3 1.0 CB C:CYS1089 3.2 11.2 1.0 CB C:CYS1092 3.4 12.1 1.0 CB C:HIS1084 3.5 14.9 1.0 N C:HIS1084 3.9 15.4 1.0 O C:HOH238 3.9 15.9 1.0 O C:HOH144 4.0 29.8 1.0 N C:CYS1092 4.0 11.9 1.0 NE2 C:HIS1084 4.2 17.5 1.0 CD2 C:HIS1084 4.3 16.5 1.0 CA C:HIS1084 4.3 15.2 1.0 CA C:CYS1092 4.3 12.3 1.0 CB C:VAL1083 4.5 15.5 1.0 CA C:CYS1089 4.7 10.7 1.0 CB C:ILE1091 4.7 11.1 1.0 CA C:CYS1081 4.7 14.0 1.0 O C:HOH124 4.7 16.1 1.0 C C:VAL1083 4.8 14.7 1.0 CG1 C:VAL1083 4.8 12.7 1.0 N C:VAL1083 4.8 15.3 1.0 CA C:VAL1083 4.9 14.7 1.0

T.Karlberg, N.Markova, I.Johansson, M.Hammarstrom, P.Schutz, J.Weigelt, H.Schuler. Structural Basis For the Interaction Between Tankyrase-2 and A Potent Wnt-Signaling Inhibitor. J.Med.Chem. V. 53 5352 2010.
ISSN: ISSN 0022-2623
PubMed: 20565110
DOI: 10.1021/JM100249W