Zinc in PDB 4bui: Crystal Structure of Human Tankyrase 2 in Complex with Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate, PDB code: 4bui 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)	44.45 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.370, 97.800, 119.140, 90.00, 90.00, 90.00
R / Rfree (%)	16.379 / 20.247

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate (pdb code 4bui). 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 Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate, PDB code: 4bui:
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 Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate


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 Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:21.1 occ:1.00 SG A:CYS1081 2.1 19.4 1.0 ND1 A:HIS1084 2.3 25.2 1.0 SG A:CYS1089 2.3 19.4 1.0 SG A:CYS1092 2.3 22.2 1.0 CE1 A:HIS1084 3.1 27.6 1.0 CB A:CYS1081 3.2 21.6 1.0 CB A:CYS1092 3.2 21.1 1.0 CB A:CYS1089 3.2 19.1 1.0 CG A:HIS1084 3.3 26.8 1.0 CB A:HIS1084 3.6 24.5 1.0 N A:HIS1084 3.9 24.7 1.0 N A:CYS1092 4.0 19.3 1.0 O A:HOH3168 4.1 37.3 1.0 CA A:CYS1092 4.2 20.5 1.0 O A:HOH3163 4.2 37.4 1.0 NE2 A:HIS1084 4.3 29.4 1.0 CA A:HIS1084 4.4 24.4 1.0 CD2 A:HIS1084 4.4 27.9 1.0 CB A:VAL1083 4.4 28.2 1.0 CA A:CYS1081 4.6 22.2 1.0 CA A:CYS1089 4.6 18.6 1.0 CB A:ILE1091 4.8 22.5 1.0 C A:VAL1083 4.8 27.4 1.0 N A:VAL1083 4.8 27.8 1.0 O A:HOH3153 4.9 17.8 1.0 CA A:VAL1083 4.9 27.1 1.0 CG1 A:VAL1083 4.9 28.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate


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 Methyl 4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2162 b:16.9 occ:1.00 ND1 C:HIS1084 2.1 19.4 1.0 SG C:CYS1081 2.2 16.4 1.0 SG C:CYS1089 2.3 14.3 1.0 SG C:CYS1092 2.3 18.6 1.0 CE1 C:HIS1084 3.1 20.5 1.0 CG C:HIS1084 3.1 20.1 1.0 CB C:CYS1081 3.2 18.0 1.0 CB C:CYS1089 3.2 14.7 1.0 CB C:CYS1092 3.4 16.9 1.0 CB C:HIS1084 3.4 18.0 1.0 N C:HIS1084 3.9 18.2 1.0 N C:CYS1092 4.0 16.2 1.0 O C:HOH3145 4.2 23.2 1.0 NE2 C:HIS1084 4.2 20.9 1.0 CD2 C:HIS1084 4.3 20.2 1.0 CA C:CYS1092 4.3 16.6 1.0 O C:HOH3138 4.3 27.2 1.0 CA C:HIS1084 4.3 18.0 1.0 CB C:VAL1083 4.4 21.0 1.0 CA C:CYS1089 4.6 15.1 1.0 CA C:CYS1081 4.6 18.1 1.0 C C:VAL1083 4.8 20.8 1.0 CB C:ILE1091 4.8 16.9 1.0 O C:HOH3128 4.8 15.8 1.0 N C:VAL1083 4.9 20.2 1.0 CA C:VAL1083 4.9 20.1 1.0 CG1 C:VAL1083 4.9 21.5 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