Zinc in PDB 4w6e: Human Tankyrase 1 with Small Molecule Inhibitor

All present enzymatic activity of Human Tankyrase 1 with Small Molecule Inhibitor:
2.4.2.30;

The structure of Human Tankyrase 1 with Small Molecule Inhibitor, PDB code: 4w6e was solved by S.L.Kazmirski, J.Johannes, 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)	40.39 / 1.95
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.774, 81.847, 83.309, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 25.4

The binding sites of Zinc atom in the Human Tankyrase 1 with Small Molecule Inhibitor (pdb code 4w6e). 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 Human Tankyrase 1 with Small Molecule Inhibitor, PDB code: 4w6e:

Zinc binding site 1 out of 1 in the Human Tankyrase 1 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 Human Tankyrase 1 with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:42.1 occ:1.00 SG A:CYS1242 2.2 39.4 1.0 ND1 A:HIS1237 2.2 45.4 1.0 SG A:CYS1245 2.4 42.7 1.0 SG A:CYS1234 2.4 41.3 1.0 CE1 A:HIS1237 3.2 44.9 1.0 CB A:CYS1234 3.2 36.7 1.0 CB A:CYS1242 3.3 36.5 1.0 CG A:HIS1237 3.3 46.3 1.0 CB A:CYS1245 3.4 37.2 1.0 CB A:HIS1237 3.6 44.0 1.0 N A:HIS1237 3.9 43.0 1.0 N A:CYS1245 4.0 37.5 1.0 CA A:CYS1245 4.3 36.7 1.0 O A:HOH1539 4.3 44.0 1.0 CA A:HIS1237 4.4 43.8 1.0 NE2 A:HIS1237 4.4 46.6 1.0 CD2 A:HIS1237 4.4 47.7 1.0 O A:HOH1639 4.5 44.5 1.0 CA A:CYS1242 4.6 37.9 1.0 CB A:THR1236 4.6 51.8 1.0 CA A:CYS1234 4.7 38.2 1.0 CB A:ILE1244 4.7 43.0 1.0 C A:THR1236 4.9 48.3 1.0 O A:HOH1633 4.9 36.5 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