Zinc in PDB 4bus: Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenoxy)Acetic Acid

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenoxy)Acetic Acid, PDB code: 4bus 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)	29.01 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.580, 98.240, 118.240, 90.00, 90.00, 90.00
R / Rfree (%)	17.376 / 21.741

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


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- (4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenoxy)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn3162 b:22.7 occ:1.00 SG A:CYS1089 2.1 20.4 1.0 ND1 A:HIS1084 2.2 26.8 1.0 SG A:CYS1081 2.2 20.4 1.0 SG A:CYS1092 2.4 23.1 1.0 CE1 A:HIS1084 3.1 28.7 1.0 CG A:HIS1084 3.2 28.4 1.0 CB A:CYS1089 3.2 20.6 1.0 CB A:CYS1081 3.2 23.3 1.0 CB A:CYS1092 3.3 22.1 1.0 CB A:HIS1084 3.5 26.1 1.0 N A:HIS1084 3.8 25.6 1.0 N A:CYS1092 4.0 21.6 1.0 O A:HOH2180 4.0 31.4 1.0 CA A:CYS1092 4.2 23.4 1.0 NE2 A:HIS1084 4.3 28.6 1.0 CA A:HIS1084 4.3 26.6 1.0 CD2 A:HIS1084 4.3 27.7 1.0 CB A:VAL1083 4.4 28.4 1.0 CA A:CYS1089 4.6 19.5 1.0 CA A:CYS1081 4.7 24.4 1.0 C A:VAL1083 4.8 28.3 1.0 N A:VAL1083 4.8 27.4 1.0 CA A:VAL1083 4.9 27.0 1.0 O A:HOH2168 4.9 20.2 1.0 CB A:ILE1091 4.9 24.9 1.0 CG1 A:VAL1083 5.0 26.3 1.0

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


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- (4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenoxy)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn3162 b:18.2 occ:1.00 ND1 B:HIS1084 2.1 23.0 1.0 SG B:CYS1089 2.2 18.7 1.0 SG B:CYS1081 2.3 17.2 1.0 SG B:CYS1092 2.4 19.6 1.0 CE1 B:HIS1084 3.0 23.4 1.0 CG B:HIS1084 3.2 23.8 1.0 CB B:CYS1089 3.2 17.2 1.0 CB B:CYS1081 3.3 17.5 1.0 CB B:CYS1092 3.3 19.1 1.0 CB B:HIS1084 3.5 21.4 1.0 N B:HIS1084 3.9 20.4 1.0 N B:CYS1092 4.0 17.0 1.0 O B:HOH2142 4.1 20.8 1.0 O B:HOH2134 4.2 28.7 1.0 NE2 B:HIS1084 4.2 24.9 1.0 CA B:CYS1092 4.2 19.0 1.0 CD2 B:HIS1084 4.3 25.7 1.0 CA B:HIS1084 4.3 21.0 1.0 CB B:VAL1083 4.4 22.2 1.0 CA B:CYS1089 4.6 16.7 1.0 CA B:CYS1081 4.7 18.2 1.0 CB B:ILE1091 4.7 20.5 1.0 C B:VAL1083 4.8 23.2 1.0 N B:VAL1083 4.9 22.7 1.0 CG1 B:VAL1083 4.9 21.1 1.0 O B:HOH2124 4.9 18.2 1.0 CA B:VAL1083 4.9 23.3 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