Zinc in PDB 4w5s: Tankyrase in Complex with Compound

All present enzymatic activity of Tankyrase in Complex with Compound:
2.4.2.30;

The structure of Tankyrase in Complex with Compound, PDB code: 4w5s was solved by J.Johannes, S.L.Kazmirski, P.A.Boriack-Sjodin, T.Howard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.02 / 2.80
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.010, 81.930, 82.170, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 26.3

The binding sites of Zinc atom in the Tankyrase in Complex with Compound (pdb code 4w5s). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Tankyrase in Complex with Compound, PDB code: 4w5s:

Zinc binding site 1 out of 1 in the Tankyrase in Complex with Compound


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase in Complex with Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1403 b:63.0 occ:1.00 SG A:CYS1234 2.3 66.1 1.0 SG A:CYS1242 2.4 50.0 1.0 ND1 A:HIS1237 2.4 61.4 1.0 SG A:CYS1245 2.5 54.2 1.0 CB A:CYS1234 3.1 58.5 1.0 CE1 A:HIS1237 3.1 60.2 1.0 CG A:HIS1237 3.2 62.0 1.0 CB A:CYS1242 3.3 44.8 1.0 CB A:CYS1245 3.5 47.3 1.0 N A:HIS1237 3.6 58.1 1.0 CB A:HIS1237 3.6 59.7 1.0 NE2 A:HIS1237 4.0 62.1 1.0 CD2 A:HIS1237 4.1 63.7 1.0 N A:CYS1245 4.1 48.1 1.0 CA A:HIS1237 4.1 59.0 1.0 CB A:THR1236 4.4 70.8 1.0 CA A:CYS1245 4.4 46.5 1.0 CA A:CYS1234 4.5 56.8 1.0 C A:THR1236 4.7 65.0 1.0 CA A:CYS1242 4.7 44.7 1.0 C A:HIS1237 4.8 61.8 1.0 CB A:ILE1244 4.9 51.6 1.0 C A:CYS1234 4.9 58.6 1.0 CA A:THR1236 4.9 59.6 1.0 OG1 A:THR1236 4.9 71.1 1.0 N A:THR1236 4.9 57.9 1.0 O A:CYS1234 5.0 60.2 1.0

J.W.Johannes, L.Almeida, B.Barlaam, P.A.Boriack-Sjodin, R.Casella, R.A.Croft, A.P.Dishington, L.Gingipalli, C.Gu, J.L.Hawkins, J.L.Holmes, T.Howard, J.Huang, S.Ioannidis, S.Kazmirski, M.L.Lamb, T.M.Mcguire, J.E.Moore, D.Ogg, A.Patel, K.G.Pike, T.Pontz, G.R.Robb, N.Su, H.Wang, X.Wu, H.J.Zhang, Y.Zhang, X.Zheng, T.Wang. Pyrimidinone Nicotinamide Mimetics As Selective Tankyrase and Wnt Pathway Inhibitors Suitable For in Vivo Pharmacology. Acs Med.Chem.Lett. V. 6 254 2015.
ISSN: ISSN 1948-5875
PubMed: 25815142
DOI: 10.1021/ML5003663