Zinc in PDB 5al5: Crystal Structure of TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One:
2.4.2.30;

The structure of Crystal Structure of TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One, PDB code: 5al5 was solved by Y.Nkizinkiko, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.14 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.510, 97.960, 118.820, 90.00, 90.00, 90.00
R / Rfree (%)	17.372 / 22.253

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One (pdb code 5al5). 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 TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One, PDB code: 5al5:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-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 TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:30.1 occ:1.00 ND1 A:HIS1084 2.2 35.1 1.0 SG A:CYS1081 2.3 25.4 1.0 SG A:CYS1089 2.3 25.9 1.0 SG A:CYS1092 2.3 28.1 1.0 CE1 A:HIS1084 3.1 36.1 1.0 CB A:CYS1092 3.2 26.2 1.0 CB A:CYS1089 3.2 25.2 1.0 CG A:HIS1084 3.3 34.1 1.0 CB A:CYS1081 3.3 27.2 1.0 CB A:HIS1084 3.6 32.8 1.0 N A:HIS1084 3.9 35.7 1.0 N A:CYS1092 4.0 24.6 1.0 CA A:CYS1092 4.2 25.8 1.0 NE2 A:HIS1084 4.2 36.6 1.0 CD2 A:HIS1084 4.3 35.4 1.0 CA A:HIS1084 4.3 33.9 1.0 CB A:VAL1083 4.4 36.8 1.0 CA A:CYS1089 4.6 24.8 1.0 CA A:CYS1081 4.7 29.8 1.0 C A:VAL1083 4.8 37.0 1.0 CB A:ILE1091 4.8 27.8 1.0 O A:HOH2114 4.9 24.1 1.0 N A:VAL1083 4.9 35.0 1.0 CA A:VAL1083 4.9 35.2 1.0 CG1 A:VAL1083 4.9 36.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-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 TNKS2 in Complex with 2-(4-((Pyridin-4- Yl)Methyl)Piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:27.0 occ:1.00 ND1 B:HIS1084 2.2 32.2 1.0 SG B:CYS1089 2.3 21.4 1.0 SG B:CYS1081 2.3 23.8 1.0 SG B:CYS1092 2.4 30.7 1.0 CE1 B:HIS1084 3.1 31.7 1.0 CB B:CYS1081 3.2 26.5 1.0 CG B:HIS1084 3.2 31.1 1.0 CB B:CYS1089 3.2 21.4 1.0 CB B:CYS1092 3.3 26.6 1.0 CB B:HIS1084 3.5 28.6 1.0 N B:HIS1084 3.9 28.2 1.0 O B:HOH2095 4.0 33.0 1.0 N B:CYS1092 4.0 24.6 1.0 NE2 B:HIS1084 4.2 31.5 1.0 CA B:CYS1092 4.2 26.6 1.0 CD2 B:HIS1084 4.3 29.7 1.0 CA B:HIS1084 4.3 27.8 1.0 CB B:VAL1083 4.5 28.6 1.0 CA B:CYS1081 4.6 27.1 1.0 CA B:CYS1089 4.6 20.5 1.0 CB B:ILE1091 4.8 24.2 1.0 C B:VAL1083 4.8 29.4 1.0 N B:VAL1083 4.8 29.8 1.0 O B:HOH2090 4.8 28.7 1.0 CA B:VAL1083 4.9 28.7 1.0

Y.Nkizinkiko, B.V.S.Suneel Kumar, V.U.Jeankumar, T.Haikarainen, J.Koivunen, C.Madhuri, P.Yogeeswari, H.Venkannagari, E.Obaji, T.Pihlajaniemi, D.Sriram, L.Lehtio. Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics. Bioorg.Med.Chem. V. 23 4139 2015.
ISSN: ISSN 0968-0896
PubMed: 26183543
DOI: 10.1016/J.BMC.2015.06.063