Zinc in PDB 3udd: Tankyrase-1 in Complex with Small Molecule Inhibitor

All present enzymatic activity of Tankyrase-1 in Complex with Small Molecule Inhibitor:
2.4.2.30;

The structure of Tankyrase-1 in Complex with Small Molecule Inhibitor, PDB code: 3udd was solved by C.A.Kirby, T.Stams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.10 / 1.95
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.320, 44.690, 88.200, 90.00, 90.17, 90.00
R / Rfree (%)	17.2 / 22.5

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

Zinc binding site 1 out of 2 in the Tankyrase-1 in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase-1 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2001 b:24.1 occ:1.00 ND1 A:HIS1237 2.1 26.8 1.0 SG A:CYS1234 2.3 24.5 1.0 SG A:CYS1242 2.3 22.6 1.0 SG A:CYS1245 2.4 25.7 1.0 CE1 A:HIS1237 3.0 26.1 1.0 CG A:HIS1237 3.2 25.1 1.0 CB A:CYS1234 3.3 21.5 1.0 CB A:CYS1245 3.3 22.0 1.0 CB A:CYS1242 3.3 19.1 1.0 CB A:HIS1237 3.6 22.8 1.0 N A:HIS1237 3.9 25.1 1.0 N A:CYS1245 4.0 21.4 1.0 NE2 A:HIS1237 4.2 26.7 1.0 O A:HOH79 4.3 25.8 1.0 CA A:CYS1245 4.3 21.8 1.0 CD2 A:HIS1237 4.3 26.8 1.0 CA A:HIS1237 4.4 23.0 1.0 O A:HOH205 4.4 27.5 1.0 CB A:THR1236 4.5 33.0 1.0 CA A:CYS1234 4.7 22.1 1.0 CA A:CYS1242 4.7 19.5 1.0 O A:HOH22 4.8 22.9 1.0 CB A:ILE1244 4.8 25.5 1.0 C A:THR1236 4.9 31.4 1.0 N A:THR1236 5.0 28.2 1.0 CA A:THR1236 5.0 28.4 1.0

Zinc binding site 2 out of 2 in the Tankyrase-1 in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase-1 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2001 b:28.1 occ:1.00 SG B:CYS1242 2.2 26.3 1.0 ND1 B:HIS1237 2.2 30.5 1.0 SG B:CYS1245 2.4 27.4 1.0 SG B:CYS1234 2.4 28.1 1.0 CE1 B:HIS1237 3.1 29.7 1.0 CB B:CYS1234 3.2 24.7 1.0 CB B:CYS1245 3.3 23.6 1.0 CB B:CYS1242 3.3 22.7 1.0 CG B:HIS1237 3.3 29.4 1.0 CB B:HIS1237 3.6 26.7 1.0 N B:HIS1237 3.8 28.7 1.0 N B:CYS1245 3.9 22.4 1.0 CA B:CYS1245 4.2 22.8 1.0 O B:HOH114 4.3 26.7 1.0 CA B:HIS1237 4.3 27.3 1.0 NE2 B:HIS1237 4.3 29.6 1.0 CD2 B:HIS1237 4.4 29.9 1.0 O B:HOH56 4.5 38.5 1.0 CB B:THR1236 4.6 40.1 1.0 CA B:CYS1242 4.7 22.8 1.0 CA B:CYS1234 4.7 25.5 1.0 CB B:ILE1244 4.7 24.5 1.0 C B:THR1236 4.8 34.2 1.0 O B:HOH51 4.8 22.9 1.0

M.D.Shultz, C.A.Kirby, T.Stams, D.N.Chin, J.Blank, O.Charlat, H.Cheng, A.Cheung, F.Cong, Y.Feng, P.D.Fortin, T.Hood, V.Tyagi, M.Xu, B.Zhang, W.Shao. [1,2,4]Triazol-3-Ylsulfanylmethyl)-3-Phenyl-[1,2, 4]Oxadiazoles: Antagonists of the Wnt Pathway That Inhibit Tankyrases 1 and 2 Via Novel Adenosine Pocket Binding. J.Med.Chem. V. 55 1127 2012.
ISSN: ISSN 0022-2623
PubMed: 22260203
DOI: 10.1021/JM2011222