Zinc in PDB 4bue: Crystal Structure of Human Tankyrase 2 in Complex with 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide, PDB code: 4bue 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)	48.99 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.030, 97.970, 119.000, 90.00, 90.00, 90.00
R / Rfree (%)	17.028 / 20.117

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide (pdb code 4bue). 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 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide, PDB code: 4bue:
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 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide


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 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:19.5 occ:1.00 ND1 A:HIS1084 2.1 16.5 1.0 SG A:CYS1081 2.3 19.0 1.0 SG A:CYS1089 2.3 19.4 1.0 SG A:CYS1092 2.3 21.1 1.0 CE1 A:HIS1084 2.9 25.6 1.0 CG A:HIS1084 3.1 24.7 1.0 CB A:CYS1092 3.3 19.7 1.0 CB A:CYS1081 3.3 17.6 1.0 CB A:CYS1089 3.3 18.0 1.0 CB A:HIS1084 3.6 23.7 1.0 N A:HIS1084 3.9 22.6 1.0 N A:CYS1092 4.0 17.1 1.0 NE2 A:HIS1084 4.1 26.4 1.0 O A:HOH3169 4.2 32.3 1.0 CA A:CYS1092 4.2 17.9 1.0 CD2 A:HIS1084 4.2 23.4 1.0 CA A:HIS1084 4.3 20.9 1.0 CB A:VAL1083 4.4 25.6 1.0 O A:HOH3164 4.4 33.6 1.0 CA A:CYS1089 4.7 16.6 1.0 CA A:CYS1081 4.7 19.9 1.0 C A:VAL1083 4.8 28.2 1.0 CB A:ILE1091 4.8 21.4 1.0 N A:VAL1083 4.9 25.3 1.0 CA A:VAL1083 4.9 24.0 1.0 CG1 A:VAL1083 4.9 27.9 1.0 O A:HOH3155 5.0 24.7 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide


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 3-Methyl- N-(4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)Phenyl)Butanamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:15.8 occ:1.00 ND1 B:HIS1084 2.0 18.5 1.0 SG B:CYS1081 2.3 14.1 1.0 SG B:CYS1089 2.3 15.9 1.0 SG B:CYS1092 2.3 17.5 1.0 CE1 B:HIS1084 2.9 18.2 1.0 CG B:HIS1084 3.1 18.6 1.0 CB B:CYS1081 3.2 14.8 1.0 CB B:CYS1092 3.3 14.7 1.0 CB B:CYS1089 3.3 12.4 1.0 CB B:HIS1084 3.5 17.2 1.0 N B:HIS1084 3.9 17.9 1.0 N B:CYS1092 4.0 14.8 1.0 NE2 B:HIS1084 4.1 21.4 1.0 O B:HOH3130 4.2 25.2 1.0 O B:HOH3121 4.2 29.5 1.0 CD2 B:HIS1084 4.2 22.9 1.0 CA B:CYS1092 4.2 14.5 1.0 CA B:HIS1084 4.3 15.0 1.0 CB B:VAL1083 4.3 20.0 1.0 CA B:CYS1089 4.6 12.8 1.0 CA B:CYS1081 4.7 14.2 1.0 CB B:ILE1091 4.7 16.4 1.0 C B:VAL1083 4.8 20.4 1.0 CG1 B:VAL1083 4.9 23.3 1.0 N B:VAL1083 4.9 17.5 1.0 CA B:VAL1083 4.9 18.8 1.0 O B:HOH3114 4.9 16.4 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