Zinc in PDB 3u9h: Complex Structure of Human Tankyrase 2 with Nicotinamide

All present enzymatic activity of Complex Structure of Human Tankyrase 2 with Nicotinamide:
2.4.2.30;

The structure of Complex Structure of Human Tankyrase 2 with Nicotinamide, PDB code: 3u9h was solved by M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.22 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.250, 97.750, 119.160, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 19.7

The binding sites of Zinc atom in the Complex Structure of Human Tankyrase 2 with Nicotinamide (pdb code 3u9h). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Complex Structure of Human Tankyrase 2 with Nicotinamide, PDB code: 3u9h:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Complex Structure of Human Tankyrase 2 with Nicotinamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Complex Structure of Human Tankyrase 2 with Nicotinamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:23.6 occ:1.00 ND1 A:HIS1084 2.2 21.8 1.0 SG A:CYS1081 2.2 21.5 1.0 SG A:CYS1089 2.3 21.3 1.0 SG A:CYS1092 2.3 24.4 1.0 CE1 A:HIS1084 3.1 27.5 1.0 CG A:HIS1084 3.2 28.2 1.0 CB A:CYS1092 3.2 22.1 1.0 CB A:CYS1081 3.2 22.4 1.0 CB A:CYS1089 3.3 20.8 1.0 CB A:HIS1084 3.5 26.9 1.0 N A:HIS1084 3.9 27.8 1.0 N A:CYS1092 3.9 21.1 1.0 O A:HOH201 4.1 34.4 1.0 CA A:CYS1092 4.2 21.5 1.0 NE2 A:HIS1084 4.2 29.3 1.0 O A:HOH336 4.3 31.8 1.0 CD2 A:HIS1084 4.3 27.9 1.0 CA A:HIS1084 4.3 26.8 1.0 CB A:VAL1083 4.4 28.5 1.0 CA A:CYS1089 4.6 19.6 1.0 CA A:CYS1081 4.7 21.6 1.0 CB A:ILE1091 4.8 22.9 1.0 C A:VAL1083 4.8 28.8 1.0 N A:VAL1083 4.9 28.0 1.0 O A:HOH152 4.9 28.4 1.0 CA A:VAL1083 4.9 28.8 1.0 CG1 A:VAL1083 5.0 29.8 1.0

Zinc binding site 2 out of 2 in the Complex Structure of Human Tankyrase 2 with Nicotinamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Complex Structure of Human Tankyrase 2 with Nicotinamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:18.8 occ:1.00 ND1 B:HIS1084 2.1 19.6 1.0 SG B:CYS1089 2.3 17.7 1.0 SG B:CYS1092 2.3 19.7 1.0 SG B:CYS1081 2.3 18.0 1.0 CE1 B:HIS1084 3.0 21.4 1.0 CG B:HIS1084 3.2 20.5 1.0 CB B:CYS1092 3.2 18.3 1.0 CB B:CYS1081 3.3 18.2 1.0 CB B:CYS1089 3.3 17.2 1.0 CB B:HIS1084 3.5 21.3 1.0 N B:HIS1084 4.0 21.5 1.0 N B:CYS1092 4.0 17.5 1.0 NE2 B:HIS1084 4.2 21.3 1.0 O B:HOH105 4.2 27.5 1.0 CA B:CYS1092 4.2 17.2 1.0 CD2 B:HIS1084 4.3 22.8 1.0 CA B:HIS1084 4.4 20.5 1.0 O B:HOH315 4.4 31.4 1.0 CB B:VAL1083 4.4 22.1 1.0 CA B:CYS1089 4.6 16.2 1.0 CA B:CYS1081 4.7 18.7 1.0 CB B:ILE1091 4.8 18.1 1.0 C B:VAL1083 4.8 22.3 1.0 O B:HOH80 4.9 18.4 1.0 CG1 B:VAL1083 4.9 23.0 1.0 N B:VAL1083 4.9 21.2 1.0 CA B:VAL1083 4.9 22.1 1.0

M.Narwal, H.Venkannagari, L.Lehtio. Structural Basis of Selective Inhibition of Human Tankyrases. J.Med.Chem. V. 55 1360 2012.
ISSN: ISSN 0022-2623
PubMed: 22233320
DOI: 10.1021/JM201510P