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

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-4- Methyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvt 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)	48.81 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.540, 97.620, 118.070, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 21.3

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-4- Methyl-1,2-Dihydroisoquinolin-1-One (pdb code 4uvt). 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-4- Methyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvt:
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-4- Methyl-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-4- Methyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:29.5 occ:1.00 SG A:CYS1081 2.2 26.5 1.0 SG A:CYS1089 2.2 26.3 1.0 ND1 A:HIS1084 2.3 31.0 1.0 SG A:CYS1092 2.3 28.5 1.0 CG A:HIS1084 3.2 33.0 1.0 CB A:CYS1081 3.2 29.3 1.0 CB A:CYS1092 3.2 27.6 1.0 CE1 A:HIS1084 3.2 33.7 1.0 CB A:CYS1089 3.2 23.9 1.0 CB A:HIS1084 3.4 32.2 1.0 N A:HIS1084 3.9 33.0 1.0 O A:HOH3165 4.0 40.4 1.0 N A:CYS1092 4.0 26.5 1.0 CA A:CYS1092 4.2 27.2 1.0 NE2 A:HIS1084 4.3 34.7 1.0 CD2 A:HIS1084 4.3 35.0 1.0 CA A:HIS1084 4.3 32.6 1.0 CB A:VAL1083 4.5 34.0 1.0 CA A:CYS1081 4.6 29.5 1.0 CA A:CYS1089 4.6 24.3 1.0 O A:HOH3155 4.8 29.7 1.0 C A:VAL1083 4.9 34.0 1.0 CB A:ILE1091 4.9 27.2 1.0 N A:VAL1083 4.9 33.3 1.0 CG1 A:VAL1083 4.9 35.3 1.0 CA A:VAL1083 5.0 34.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-4- Methyl-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-4- Methyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2162 b:23.9 occ:1.00 ND1 C:HIS1084 2.0 29.5 1.0 SG C:CYS1089 2.2 22.3 1.0 SG C:CYS1081 2.3 23.6 1.0 SG C:CYS1092 2.4 27.1 1.0 CE1 C:HIS1084 2.9 30.2 1.0 CG C:HIS1084 3.1 28.9 1.0 CB C:CYS1081 3.2 23.2 1.0 CB C:CYS1089 3.2 21.8 1.0 CB C:CYS1092 3.2 25.1 1.0 CB C:HIS1084 3.5 28.2 1.0 N C:HIS1084 3.9 27.5 1.0 N C:CYS1092 4.0 23.7 1.0 NE2 C:HIS1084 4.1 30.1 1.0 O C:HOH3129 4.2 33.3 1.0 CA C:CYS1092 4.2 24.5 1.0 CD2 C:HIS1084 4.2 30.6 1.0 CA C:HIS1084 4.3 27.9 1.0 CB C:VAL1083 4.4 28.3 1.0 CA C:CYS1081 4.6 24.0 1.0 CA C:CYS1089 4.6 21.4 1.0 CB C:ILE1091 4.7 23.1 1.0 C C:VAL1083 4.8 28.4 1.0 CG1 C:VAL1083 4.8 29.7 1.0 O C:HOH3120 4.8 24.2 1.0 N C:VAL1083 4.9 28.8 1.0 CA C:VAL1083 4.9 28.9 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