Zinc in PDB 4uuh: 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: 4uuh was solved by A.W.Oliver, M.B.Rajasekaran, L.H.Pearl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.80 / 2.52
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.320, 80.890, 83.700, 90.00, 90.00, 90.00
R / Rfree (%)	16.62 / 21.76

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

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:Zn2000 b:43.9 occ:1.00 ND1 A:HIS1237 2.2 52.2 1.0 SG A:CYS1242 2.2 40.1 1.0 SG A:CYS1234 2.3 50.3 1.0 SG A:CYS1245 2.5 41.7 1.0 CE1 A:HIS1237 3.1 51.3 1.0 CB A:CYS1234 3.2 46.6 1.0 CB A:CYS1242 3.2 36.0 1.0 CG A:HIS1237 3.3 49.9 1.0 CB A:CYS1245 3.4 37.6 1.0 CB A:HIS1237 3.7 45.6 1.0 N A:HIS1237 3.8 44.6 1.0 N A:CYS1245 4.0 38.3 1.0 NE2 A:HIS1237 4.3 51.7 1.0 CA A:CYS1245 4.3 37.3 1.0 O A:HOH2079 4.3 43.6 1.0 CA A:HIS1237 4.3 43.9 1.0 CD2 A:HIS1237 4.4 51.8 1.0 CB A:THR1236 4.4 57.9 1.0 CA A:CYS1234 4.6 46.4 1.0 CA A:CYS1242 4.6 35.1 1.0 OG1 A:THR1236 4.7 56.1 1.0 CB A:ILE1244 4.8 37.4 1.0 C A:THR1236 4.8 50.9 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 Medchemcommm V. 6 1687 2015.
ISSN: ISSN 1054-2523
DOI: 10.1039/C5MD00210A