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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-3- Ethyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvp 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)	45.17 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.160, 97.700, 118.690, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 20.5

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-3- Ethyl-1,2-Dihydroisoquinolin-1-One (pdb code 4uvp). 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- Ethyl-1,2-Dihydroisoquinolin-1-One, PDB code: 4uvp:
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- Ethyl-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- Ethyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2115 b:22.5 occ:1.00 ND1 A:HIS1084 2.2 22.0 1.0 SG A:CYS1081 2.2 20.7 1.0 SG A:CYS1092 2.3 22.8 1.0 SG A:CYS1089 2.3 20.8 1.0 CE1 A:HIS1084 3.1 27.4 1.0 CG A:HIS1084 3.2 25.5 1.0 CB A:CYS1092 3.2 20.7 1.0 CB A:CYS1081 3.2 21.0 1.0 CB A:CYS1089 3.3 18.7 1.0 CB A:HIS1084 3.5 25.0 1.0 N A:HIS1084 3.8 25.1 1.0 N A:CYS1092 4.0 20.3 1.0 O A:HOH3190 4.1 31.6 1.0 CA A:CYS1092 4.2 20.3 1.0 NE2 A:HIS1084 4.2 28.6 1.0 CD2 A:HIS1084 4.3 26.2 1.0 CA A:HIS1084 4.3 24.9 1.0 O A:HOH3181 4.4 27.8 1.0 CB A:VAL1083 4.4 27.3 1.0 CA A:CYS1089 4.6 18.5 1.0 CA A:CYS1081 4.7 21.1 1.0 C A:VAL1083 4.8 26.8 1.0 CG1 A:VAL1083 4.8 26.9 1.0 O A:HOH3174 4.9 30.8 1.0 CB A:ILE1091 4.9 22.0 1.0 N A:VAL1083 4.9 26.3 1.0 CA A:VAL1083 4.9 26.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 5-Amino-3- Ethyl-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- Ethyl-1,2-Dihydroisoquinolin-1-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2115 b:18.5 occ:1.00 ND1 C:HIS1084 2.1 18.9 1.0 SG C:CYS1089 2.3 17.1 1.0 SG C:CYS1092 2.3 18.8 1.0 SG C:CYS1081 2.4 17.0 1.0 CE1 C:HIS1084 3.0 22.2 1.0 CG C:HIS1084 3.2 21.2 1.0 CB C:CYS1092 3.2 18.0 1.0 CB C:CYS1081 3.2 17.6 1.0 CB C:CYS1089 3.3 16.4 1.0 CB C:HIS1084 3.5 20.3 1.0 N C:HIS1084 4.0 20.7 1.0 N C:CYS1092 4.0 17.0 1.0 NE2 C:HIS1084 4.1 21.0 1.0 CA C:CYS1092 4.2 17.0 1.0 CD2 C:HIS1084 4.2 21.0 1.0 O C:HOH3161 4.2 28.1 1.0 O C:HOH3151 4.3 33.7 1.0 CA C:HIS1084 4.4 19.8 1.0 CB C:VAL1083 4.4 22.2 1.0 CA C:CYS1089 4.6 15.7 1.0 CA C:CYS1081 4.7 18.2 1.0 CB C:ILE1091 4.8 16.6 1.0 C C:VAL1083 4.8 22.0 1.0 CG1 C:VAL1083 4.8 22.1 1.0 O C:HOH3145 4.9 17.8 1.0 N C:VAL1083 4.9 21.9 1.0 CA C:VAL1083 4.9 22.4 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