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

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

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

Resolution Low / High (Å)	45.51 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.030, 98.060, 118.030, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 18.9

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-3- Phenyl-1,2-Dihydroisoquinolin-1-One (pdb code 4uvz). 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 5-Amino-3- Phenyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvz:
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 5-Amino-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 5-Amino-3- Phenyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:20.4 occ:1.00 ND1 A:HIS1084 2.1 17.4 1.0 SG A:CYS1081 2.3 19.5 1.0 SG A:CYS1089 2.3 19.6 1.0 SG A:CYS1092 2.3 19.6 1.0 CE1 A:HIS1084 2.9 23.3 1.0 CG A:HIS1084 3.2 22.5 1.0 CB A:CYS1081 3.3 18.9 1.0 CB A:CYS1092 3.3 19.3 1.0 CB A:CYS1089 3.3 16.8 1.0 CB A:HIS1084 3.6 21.5 1.0 N A:HIS1084 3.9 22.2 1.0 N A:CYS1092 4.0 19.2 1.0 NE2 A:HIS1084 4.1 23.7 1.0 O A:HOH3210 4.1 34.6 1.0 CA A:CYS1092 4.2 18.5 1.0 CD2 A:HIS1084 4.2 23.0 1.0 CB A:VAL1083 4.3 24.7 1.0 CA A:HIS1084 4.4 21.3 1.0 CA A:CYS1089 4.6 17.1 1.0 CA A:CYS1081 4.7 18.3 1.0 CB A:ILE1091 4.8 21.0 1.0 C A:VAL1083 4.8 23.9 1.0 CG1 A:VAL1083 4.9 25.9 1.0 O A:HOH3191 4.9 22.3 1.0 N A:VAL1083 4.9 23.5 1.0 CA A:VAL1083 4.9 24.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-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 5-Amino-3- Phenyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2162 b:17.1 occ:1.00 ND1 C:HIS1084 2.1 16.2 1.0 SG C:CYS1081 2.3 14.8 1.0 SG C:CYS1092 2.3 17.4 1.0 SG C:CYS1089 2.3 15.9 1.0 CE1 C:HIS1084 3.0 18.9 1.0 CG C:HIS1084 3.1 18.0 1.0 CB C:CYS1081 3.2 15.6 1.0 CB C:CYS1092 3.3 16.7 1.0 CB C:CYS1089 3.3 13.1 1.0 CB C:HIS1084 3.5 17.6 1.0 N C:HIS1084 3.9 19.2 1.0 N C:CYS1092 4.0 16.1 1.0 NE2 C:HIS1084 4.1 20.4 1.0 CA C:CYS1092 4.2 16.9 1.0 CD2 C:HIS1084 4.2 20.3 1.0 O C:HOH3172 4.3 24.2 1.0 O C:HOH3158 4.3 28.8 1.0 CA C:HIS1084 4.3 17.8 1.0 CB C:VAL1083 4.4 20.4 1.0 CA C:CYS1081 4.7 16.2 1.0 CA C:CYS1089 4.7 13.7 1.0 C C:VAL1083 4.8 20.1 1.0 CB C:ILE1091 4.8 16.3 1.0 N C:VAL1083 4.8 19.7 1.0 CA C:VAL1083 4.9 20.2 1.0 O C:HOH3151 4.9 18.2 1.0 CG1 C:VAL1083 5.0 20.6 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