Zinc in PDB 4bud: Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One, PDB code: 4bud 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)	48.87 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.680, 97.740, 118.040, 90.00, 90.00, 90.00
R / Rfree (%)	19.285 / 24.153

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One (pdb code 4bud). 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- Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One, PDB code: 4bud:
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- Tert-Butylphenyl)-1,4-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- Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:24.7 occ:1.00 SG A:CYS1092 2.2 23.9 1.0 SG A:CYS1081 2.3 20.1 1.0 SG A:CYS1089 2.3 23.4 1.0 ND1 A:HIS1084 2.4 28.9 1.0 CB A:CYS1089 3.2 21.5 1.0 CB A:CYS1081 3.3 21.6 1.0 CB A:CYS1092 3.3 23.1 1.0 CG A:HIS1084 3.3 28.5 1.0 CE1 A:HIS1084 3.3 29.6 1.0 CB A:HIS1084 3.5 27.6 1.0 N A:HIS1084 3.9 26.6 1.0 N A:CYS1092 3.9 22.4 1.0 CA A:CYS1092 4.2 22.8 1.0 CA A:HIS1084 4.3 26.7 1.0 CB A:VAL1083 4.4 25.4 1.0 NE2 A:HIS1084 4.4 29.7 1.0 CD2 A:HIS1084 4.4 29.1 1.0 CA A:CYS1089 4.6 21.1 1.0 CA A:CYS1081 4.7 21.5 1.0 C A:VAL1083 4.9 26.1 1.0 CB A:ILE1091 4.9 23.2 1.0 CG1 A:VAL1083 4.9 25.5 1.0 CA A:VAL1083 5.0 25.1 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- Tert-Butylphenyl)-1,4-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- Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn2162 b:22.9 occ:1.00 ND1 C:HIS1084 2.1 26.9 1.0 SG C:CYS1089 2.3 20.0 1.0 SG C:CYS1092 2.3 25.8 1.0 SG C:CYS1081 2.4 25.3 1.0 CE1 C:HIS1084 2.8 26.5 1.0 CB C:CYS1089 3.2 18.8 1.0 CG C:HIS1084 3.2 26.2 1.0 CB C:CYS1092 3.2 23.4 1.0 CB C:CYS1081 3.3 24.1 1.0 CB C:HIS1084 3.7 25.7 1.0 N C:CYS1092 3.9 22.3 1.0 N C:HIS1084 4.0 25.9 1.0 NE2 C:HIS1084 4.0 26.1 1.0 CA C:CYS1092 4.1 22.9 1.0 CD2 C:HIS1084 4.2 25.9 1.0 CB C:VAL1083 4.5 26.8 1.0 CA C:HIS1084 4.5 25.8 1.0 CA C:CYS1089 4.6 18.9 1.0 CB C:ILE1091 4.8 20.7 1.0 CA C:CYS1081 4.8 24.1 1.0 C C:VAL1083 4.8 26.4 1.0 CG1 C:VAL1083 4.9 26.8 1.0 C C:ILE1091 4.9 21.9 1.0 N C:VAL1083 4.9 26.2 1.0 CA C:VAL1083 5.0 26.3 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