Zinc in PDB 4bu8: Crystal Structure of Human Tankyrase 2 in Complex with 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile, PDB code: 4bu8 was solved by T.Haikarainen, M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.27 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.990, 97.900, 119.010, 90.00, 90.00, 90.00
R / Rfree (%)	16.273 / 19.95

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile (pdb code 4bu8). 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 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile, PDB code: 4bu8:
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 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile


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 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:21.2 occ:1.00 SG A:CYS1081 2.2 19.9 1.0 ND1 A:HIS1084 2.2 24.6 1.0 SG A:CYS1089 2.3 20.6 1.0 SG A:CYS1092 2.3 23.6 1.0 CE1 A:HIS1084 3.1 27.5 1.0 CB A:CYS1092 3.2 21.5 1.0 CG A:HIS1084 3.2 26.8 1.0 CB A:CYS1089 3.2 19.0 1.0 CB A:CYS1081 3.2 22.4 1.0 CB A:HIS1084 3.5 25.0 1.0 N A:HIS1084 3.8 25.5 1.0 N A:CYS1092 4.0 21.2 1.0 O A:HOH3186 4.1 32.4 1.0 CA A:CYS1092 4.2 22.4 1.0 O A:HOH3182 4.2 31.1 1.0 NE2 A:HIS1084 4.2 27.4 1.0 CA A:HIS1084 4.3 24.7 1.0 CD2 A:HIS1084 4.3 27.6 1.0 CB A:VAL1083 4.4 30.5 1.0 CA A:CYS1089 4.6 18.4 1.0 CA A:CYS1081 4.7 22.1 1.0 C A:VAL1083 4.8 29.6 1.0 CB A:ILE1091 4.8 23.0 1.0 N A:VAL1083 4.9 27.2 1.0 O A:HOH3173 4.9 22.1 1.0 CA A:VAL1083 4.9 29.2 1.0 CG1 A:VAL1083 4.9 31.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile


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 4-(4- Oxo-1,4-Dihydroquinazolin-2-Yl)Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2162 b:16.2 occ:1.00 ND1 C:HIS1084 2.1 21.4 1.0 SG C:CYS1089 2.2 15.8 1.0 SG C:CYS1081 2.3 16.1 1.0 SG C:CYS1092 2.3 18.0 1.0 CE1 C:HIS1084 3.1 20.9 1.0 CG C:HIS1084 3.1 21.0 1.0 CB C:CYS1089 3.2 15.1 1.0 CB C:CYS1081 3.3 16.1 1.0 CB C:CYS1092 3.3 17.2 1.0 CB C:HIS1084 3.5 19.8 1.0 N C:HIS1084 3.9 19.1 1.0 N C:CYS1092 4.0 15.8 1.0 O C:HOH3159 4.1 26.4 1.0 O C:HOH3168 4.2 23.5 1.0 NE2 C:HIS1084 4.2 21.6 1.0 CD2 C:HIS1084 4.2 21.5 1.0 CA C:CYS1092 4.3 16.5 1.0 CA C:HIS1084 4.3 18.8 1.0 CB C:VAL1083 4.4 19.7 1.0 CA C:CYS1089 4.6 14.7 1.0 CA C:CYS1081 4.7 17.0 1.0 C C:VAL1083 4.7 20.0 1.0 CB C:ILE1091 4.8 17.2 1.0 O C:HOH3150 4.8 16.5 1.0 N C:VAL1083 4.9 19.5 1.0 CG1 C:VAL1083 4.9 19.9 1.0 CA C:VAL1083 4.9 19.3 1.0

T.Haikarainen, J.Koivunen, M.Narwal, H.Venkannagari, E.Obaji, P.Joensuu, T.Pihlajaniemi, L.Lehtio. Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones As Potent and Selective Tankyrase Inhibitors. Chemmedchem V. 8 1978 2013.
ISSN: ISSN 1860-7179
PubMed: 24130191
DOI: 10.1002/CMDC.201300337