Zinc in PDB 4bu9: Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-One:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu9 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)	29.90 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.630, 98.440, 119.110, 90.00, 90.00, 90.00
R / Rfree (%)	15.119 / 17.727

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-One (pdb code 4bu9). 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 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu9:
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 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-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 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:20.0 occ:1.00 ND1 A:HIS1084 2.1 18.6 1.0 SG A:CYS1081 2.2 19.5 1.0 SG A:CYS1092 2.3 21.9 1.0 SG A:CYS1089 2.4 19.4 1.0 CE1 A:HIS1084 3.0 24.5 1.0 CG A:HIS1084 3.2 25.6 1.0 CB A:CYS1089 3.3 17.9 1.0 CB A:CYS1081 3.3 17.9 1.0 CB A:CYS1092 3.3 19.7 1.0 CB A:HIS1084 3.6 22.3 1.0 N A:HIS1084 3.9 23.4 1.0 N A:CYS1092 4.0 18.0 1.0 NE2 A:HIS1084 4.2 26.4 1.0 O A:HOH3204 4.2 30.9 1.0 CA A:CYS1092 4.2 19.1 1.0 CD2 A:HIS1084 4.3 23.9 1.0 O A:HOH3197 4.3 35.9 1.0 CB A:VAL1083 4.3 26.8 1.0 CA A:HIS1084 4.4 21.8 1.0 CA A:CYS1089 4.6 17.1 1.0 CA A:CYS1081 4.7 18.3 1.0 CB A:ILE1091 4.8 21.6 1.0 C A:VAL1083 4.8 26.1 1.0 CG1 A:VAL1083 4.8 32.2 1.0 CA A:VAL1083 4.9 23.9 1.0 O A:HOH3188 4.9 22.3 1.0 N A:VAL1083 4.9 23.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-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 2-(4- Methoxyphenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:15.8 occ:1.00 ND1 B:HIS1084 2.1 16.4 1.0 SG B:CYS1081 2.3 14.5 1.0 SG B:CYS1092 2.3 18.1 1.0 SG B:CYS1089 2.4 15.4 1.0 CE1 B:HIS1084 3.0 18.0 1.0 CG B:HIS1084 3.1 18.2 1.0 CB B:CYS1081 3.2 15.1 1.0 CB B:CYS1092 3.3 16.1 1.0 CB B:CYS1089 3.3 13.6 1.0 CB B:HIS1084 3.5 17.1 1.0 N B:HIS1084 4.0 18.8 1.0 N B:CYS1092 4.0 15.2 1.0 NE2 B:HIS1084 4.1 20.4 1.0 O B:HOH3198 4.2 21.3 1.0 O B:HOH3187 4.2 27.9 1.0 CD2 B:HIS1084 4.2 18.8 1.0 CA B:CYS1092 4.3 14.2 1.0 CA B:HIS1084 4.3 17.6 1.0 CB B:VAL1083 4.4 20.4 1.0 CA B:CYS1089 4.7 13.7 1.0 CA B:CYS1081 4.7 14.0 1.0 C B:VAL1083 4.8 20.6 1.0 CB B:ILE1091 4.8 16.1 1.0 N B:VAL1083 4.9 16.7 1.0 O B:HOH3175 4.9 16.0 1.0 CG1 B:VAL1083 4.9 21.3 1.0 CA B:VAL1083 4.9 18.9 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