Zinc in PDB 4uvw: Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvw was solved by T.Haikarainen, M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.97 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.560, 96.730, 117.090, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 21

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One (pdb code 4uvw). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvw:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:35.3 occ:1.00 SG A:CYS1081 2.2 34.9 1.0 ND1 A:HIS1084 2.3 45.4 1.0 SG A:CYS1092 2.3 35.7 1.0 SG A:CYS1089 2.4 31.9 1.0 CB A:CYS1081 3.1 31.8 1.0 CE1 A:HIS1084 3.2 43.4 1.0 CB A:CYS1089 3.2 28.8 1.0 CG A:HIS1084 3.2 43.0 1.0 CB A:CYS1092 3.3 32.1 1.0 CB A:HIS1084 3.5 41.8 1.0 N A:HIS1084 3.8 41.7 1.0 N A:CYS1092 3.9 27.4 1.0 CA A:CYS1092 4.2 28.9 1.0 CA A:HIS1084 4.3 41.1 1.0 NE2 A:HIS1084 4.3 48.0 1.0 CB A:VAL1083 4.4 44.4 1.0 CD2 A:HIS1084 4.4 46.4 1.0 CA A:CYS1081 4.5 34.0 1.0 CA A:CYS1089 4.6 30.6 1.0 C A:VAL1083 4.8 47.1 1.0 CB A:ILE1091 4.8 35.7 1.0 N A:VAL1083 4.8 43.4 1.0 CA A:VAL1083 4.9 45.0 1.0 C A:CYS1081 5.0 36.7 1.0 O A:HOH2068 5.0 37.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with 4,5-Dimethyl-3- Phenyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:34.9 occ:1.00 ND1 B:HIS1084 2.1 40.5 1.0 SG B:CYS1092 2.2 40.6 1.0 SG B:CYS1081 2.3 37.0 1.0 SG B:CYS1089 2.3 30.3 1.0 CE1 B:HIS1084 3.0 38.9 1.0 CB B:CYS1081 3.2 35.1 1.0 CG B:HIS1084 3.2 37.2 1.0 CB B:CYS1089 3.2 28.6 1.0 CB B:CYS1092 3.3 37.5 1.0 CB B:HIS1084 3.7 35.5 1.0 N B:HIS1084 3.9 35.1 1.0 O B:HOH2067 3.9 41.4 1.0 N B:CYS1092 4.0 30.8 1.0 NE2 B:HIS1084 4.2 37.6 1.0 CA B:CYS1092 4.3 33.2 1.0 CD2 B:HIS1084 4.3 38.4 1.0 CA B:HIS1084 4.4 37.0 1.0 CB B:VAL1083 4.5 41.4 1.0 CA B:CYS1081 4.6 36.2 1.0 CA B:CYS1089 4.7 29.2 1.0 N B:VAL1083 4.8 38.0 1.0 C B:VAL1083 4.8 39.1 1.0 CB B:ILE1091 4.9 36.9 1.0 CA B:VAL1083 4.9 39.1 1.0 O B:HOH2061 5.0 31.9 1.0 C B:CYS1081 5.0 38.2 1.0

H.A.Paine, A.Nathubhai, E.C.Y.Woon, P.T.Sunderland, P.J.Wood, M.F.Mahon, M.D.Lloyd, A.S.Thompson, T.Haikarainen, M.Narwal, L.Lehtio, M.D.Threadgill. Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones As Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem. V. 23 5891 2015.
ISSN: ISSN 0968-0896
PubMed: 26189030
DOI: 10.1016/J.BMC.2015.06.061