Zinc in PDB 4bu6: Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Aminophenyl)-3,4-Dihydroquinazolin-4-One

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Aminophenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu6 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)	29.08 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.200, 98.040, 118.350, 90.00, 90.00, 90.00
R / Rfree (%)	19.776 / 24.556

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Aminophenyl)-3,4-Dihydroquinazolin-4-One (pdb code 4bu6). 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- Aminophenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bu6:
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- Aminophenyl)-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- Aminophenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:19.2 occ:1.00 SG A:CYS1081 2.2 17.3 1.0 ND1 A:HIS1084 2.2 19.5 1.0 SG A:CYS1089 2.3 18.2 1.0 SG A:CYS1092 2.3 19.0 1.0 CE1 A:HIS1084 3.1 25.3 1.0 CB A:CYS1081 3.2 21.4 1.0 CG A:HIS1084 3.2 26.0 1.0 CB A:CYS1089 3.2 15.8 1.0 CB A:CYS1092 3.3 17.1 1.0 CB A:HIS1084 3.6 16.5 1.0 N A:HIS1084 3.8 26.1 1.0 N A:CYS1092 4.0 17.3 1.0 O A:HOH3165 4.1 31.9 1.0 CA A:CYS1092 4.2 18.4 1.0 NE2 A:HIS1084 4.3 24.9 1.0 CA A:HIS1084 4.3 19.0 1.0 CD2 A:HIS1084 4.3 25.6 1.0 CB A:VAL1083 4.4 22.5 1.0 CA A:CYS1081 4.6 17.5 1.0 CA A:CYS1089 4.6 14.5 1.0 C A:VAL1083 4.8 29.6 1.0 CB A:ILE1091 4.8 26.3 1.0 O A:HOH3151 4.9 19.2 1.0 N A:VAL1083 4.9 24.3 1.0 CG1 A:VAL1083 4.9 24.0 1.0 CA A:VAL1083 4.9 22.1 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Aminophenyl)-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- Aminophenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:15.0 occ:1.00 ND1 B:HIS1084 2.1 11.7 1.0 SG B:CYS1089 2.3 15.3 1.0 SG B:CYS1092 2.3 17.2 1.0 SG B:CYS1081 2.3 14.0 1.0 CE1 B:HIS1084 3.0 19.6 1.0 CG B:HIS1084 3.2 17.9 1.0 CB B:CYS1089 3.2 14.7 1.0 CB B:CYS1081 3.2 16.7 1.0 CB B:CYS1092 3.3 12.4 1.0 CB B:HIS1084 3.6 15.7 1.0 N B:HIS1084 3.8 16.5 1.0 N B:CYS1092 4.0 12.5 1.0 O B:HOH3141 4.2 19.2 1.0 NE2 B:HIS1084 4.2 18.6 1.0 CA B:CYS1092 4.2 14.6 1.0 O B:HOH3134 4.3 21.3 1.0 CD2 B:HIS1084 4.3 20.9 1.0 CA B:HIS1084 4.3 14.7 1.0 CB B:VAL1083 4.4 18.6 1.0 CA B:CYS1089 4.6 11.5 1.0 CA B:CYS1081 4.7 17.5 1.0 C B:VAL1083 4.7 27.8 1.0 CB B:ILE1091 4.7 14.8 1.0 O B:HOH3128 4.9 18.0 1.0 CA B:VAL1083 4.9 18.7 1.0 N B:VAL1083 4.9 17.4 1.0 CG1 B:VAL1083 4.9 13.6 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