Zinc in PDB 4u6a: X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor

All present enzymatic activity of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor:
2.4.2.30;

The structure of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor, PDB code: 4u6a was solved by A.W.Oliver, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.31 / 2.37
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.380, 80.980, 84.020, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.8

The binding sites of Zinc atom in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor (pdb code 4u6a). 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 X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor, PDB code: 4u6a:

Zinc binding site 1 out of 1 in the X-Ray Crystal Structure of Human Tnks in Complex with A 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 X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:45.7 occ:1.00 ND1 A:HIS1237 2.1 50.8 1.0 SG A:CYS1242 2.2 44.8 1.0 SG A:CYS1234 2.3 52.0 1.0 SG A:CYS1245 2.6 41.4 1.0 CE1 A:HIS1237 3.0 49.7 1.0 CG A:HIS1237 3.2 49.0 1.0 CB A:CYS1242 3.2 40.9 1.0 CB A:CYS1234 3.4 48.9 1.0 CB A:CYS1245 3.5 38.1 1.0 CB A:HIS1237 3.6 45.4 1.0 N A:HIS1237 3.9 45.8 1.0 N A:CYS1245 4.0 39.3 1.0 NE2 A:HIS1237 4.2 50.1 1.0 CD2 A:HIS1237 4.3 50.2 1.0 CA A:HIS1237 4.3 44.7 1.0 CA A:CYS1245 4.4 38.2 1.0 CB A:THR1236 4.4 56.1 1.0 O A:HOH1516 4.5 54.0 1.0 CA A:CYS1242 4.6 40.3 1.0 CB A:ILE1244 4.8 41.5 1.0 CA A:CYS1234 4.8 49.4 1.0 C A:THR1236 4.8 52.0 1.0 CA A:THR1236 5.0 50.7 1.0 N A:THR1236 5.0 52.8 1.0

R.J.Elliot, A.Jarvis, M.B.Rajasekaran, M.Menon, L.Bowers, R.Boffey, M.Bayford, S.Firth-Clark, R.Beevers, R.Aquil, S.B.Kirton, D.Niculescu-Duvaz, L.Fish, F.Lopes, R.Mcleary, I.Trindade, E.Vendrell, F.Munkonge, R.Porter, T.Perrior, C.Springer, A.W.Oliver, L.H.Pearl, A.Ashworth, C.J.Lord. Design and Discovery of 3-Aryl-5-Substituted-Isoquinolin-1- Ones As Potent and Selective Tankyrase Inhibitors To Be Published.