Zinc in PDB 4bu3: Crystal Structure of Human Tankyrase 2 in Complex with 2-Phenyl-3,4-Dihydroquinazolin-4-One

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-Phenyl-3,4-Dihydroquinazolin-4-One, PDB code: 4bu3 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)	29.70 / 2.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.680, 97.690, 118.090, 90.00, 90.00, 90.00
R / Rfree (%)	16.635 / 21.701

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 2-Phenyl-3,4-Dihydroquinazolin-4-One (pdb code 4bu3). 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-Phenyl-3,4-Dihydroquinazolin-4-One, PDB code: 4bu3:
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-Phenyl-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-Phenyl-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:29.5 occ:1.00 SG A:CYS1081 2.2 25.4 1.0 SG A:CYS1089 2.3 23.1 1.0 SG A:CYS1092 2.4 27.3 1.0 ND1 A:HIS1084 2.5 31.2 1.0 CB A:CYS1089 3.1 22.6 1.0 CB A:CYS1081 3.2 28.1 1.0 CG A:HIS1084 3.3 32.3 1.0 CB A:CYS1092 3.3 26.6 1.0 CE1 A:HIS1084 3.4 32.4 1.0 CB A:HIS1084 3.5 30.9 1.0 N A:HIS1084 3.9 33.1 1.0 N A:CYS1092 4.0 25.5 1.0 O A:HOH2120 4.1 38.0 1.0 CA A:CYS1092 4.2 27.0 1.0 CA A:HIS1084 4.3 31.7 1.0 CD2 A:HIS1084 4.4 32.6 1.0 NE2 A:HIS1084 4.4 33.5 1.0 O A:HOH2116 4.5 40.3 1.0 CA A:CYS1089 4.6 22.9 1.0 CB A:VAL1083 4.6 36.1 1.0 CA A:CYS1081 4.7 28.8 1.0 CB A:ILE1091 4.9 27.8 1.0 C A:VAL1083 4.9 34.1 1.0 O A:HOH2114 4.9 33.5 1.0 N A:VAL1083 4.9 34.1 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-Phenyl-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-Phenyl-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:23.0 occ:1.00 ND1 B:HIS1084 2.2 28.8 1.0 SG B:CYS1089 2.3 21.6 1.0 SG B:CYS1092 2.3 21.9 1.0 SG B:CYS1081 2.4 25.8 1.0 CE1 B:HIS1084 3.1 28.8 1.0 CB B:CYS1089 3.2 22.7 1.0 CB B:CYS1081 3.2 26.6 1.0 CG B:HIS1084 3.3 28.8 1.0 CB B:CYS1092 3.3 22.2 1.0 CB B:HIS1084 3.7 26.8 1.0 N B:CYS1092 3.9 22.6 1.0 N B:HIS1084 4.0 26.3 1.0 O B:HOH2107 4.2 25.3 1.0 NE2 B:HIS1084 4.2 29.9 1.0 CA B:CYS1092 4.2 22.5 1.0 O B:HOH2103 4.2 38.7 1.0 CD2 B:HIS1084 4.3 29.1 1.0 CB B:VAL1083 4.4 27.8 1.0 CA B:HIS1084 4.4 26.8 1.0 CA B:CYS1089 4.6 22.8 1.0 CA B:CYS1081 4.7 26.5 1.0 CB B:ILE1091 4.7 24.7 1.0 O B:HOH2097 4.8 27.1 1.0 C B:VAL1083 4.8 26.5 1.0 CG1 B:VAL1083 4.9 29.1 1.0 N B:VAL1083 4.9 26.5 1.0 CA B:VAL1083 4.9 26.9 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