Zinc in PDB 3ua9: Crystal Structure of Human Tankyrase 2 in Complex with A Selective Inhibitor

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with A Selective Inhibitor:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with A Selective Inhibitor, PDB code: 3ua9 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)	46.41 / 2.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.820, 93.770, 121.830, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.9

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with A Selective Inhibitor (pdb code 3ua9). 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 A Selective Inhibitor, PDB code: 3ua9:
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 A Selective Inhibitor


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 A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1 b:36.6 occ:1.00 SG A:CYS1089 2.1 31.8 1.0 ND1 A:HIS1084 2.3 40.9 1.0 SG A:CYS1092 2.3 37.8 1.0 SG A:CYS1081 2.4 32.1 1.0 CB A:CYS1081 3.2 36.7 1.0 CB A:CYS1089 3.2 31.4 1.0 CB A:CYS1092 3.2 35.2 1.0 CG A:HIS1084 3.3 40.5 1.0 CE1 A:HIS1084 3.3 40.0 1.0 CB A:HIS1084 3.5 38.7 1.0 N A:HIS1084 3.8 38.1 1.0 N A:CYS1092 3.9 34.3 1.0 O A:HOH70 4.1 30.9 1.0 CA A:CYS1092 4.2 34.9 1.0 CA A:HIS1084 4.3 38.7 1.0 CB A:VAL1083 4.3 39.1 1.0 NE2 A:HIS1084 4.4 40.6 1.0 CD2 A:HIS1084 4.4 40.9 1.0 CA A:CYS1089 4.6 31.6 1.0 CA A:CYS1081 4.7 36.6 1.0 CB A:ILE1091 4.7 34.4 1.0 CG1 A:VAL1083 4.7 39.8 1.0 C A:VAL1083 4.7 38.4 1.0 N A:VAL1083 4.8 38.3 1.0 O A:HOH61 4.9 32.0 1.0 CA A:VAL1083 4.9 38.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with A Selective Inhibitor


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 A Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2 b:33.2 occ:1.00 SG B:CYS1089 2.0 28.4 1.0 ND1 B:HIS1084 2.2 40.0 1.0 SG B:CYS1092 2.4 34.6 1.0 SG B:CYS1081 2.5 34.5 1.0 CE1 B:HIS1084 3.1 42.4 1.0 CB B:CYS1089 3.2 29.3 1.0 CB B:CYS1092 3.2 32.0 1.0 CB B:CYS1081 3.2 35.1 1.0 CG B:HIS1084 3.2 39.2 1.0 CB B:HIS1084 3.6 37.2 1.0 N B:CYS1092 3.9 30.5 1.0 N B:HIS1084 3.9 36.3 1.0 CA B:CYS1092 4.1 31.5 1.0 NE2 B:HIS1084 4.2 40.8 1.0 CD2 B:HIS1084 4.3 39.9 1.0 CB B:VAL1083 4.4 37.0 1.0 CA B:HIS1084 4.4 36.8 1.0 CA B:CYS1089 4.6 29.6 1.0 CA B:CYS1081 4.7 35.5 1.0 CB B:ILE1091 4.7 30.6 1.0 C B:VAL1083 4.8 36.6 1.0 N B:VAL1083 4.8 36.7 1.0 O B:HOH83 4.9 36.5 1.0 CA B:VAL1083 4.9 37.2 1.0 C B:ILE1091 5.0 30.4 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