Zinc in PDB 4ux4: Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium, PDB code: 4ux4 was solved by T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.75 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.560, 97.890, 118.470, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 19.8

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium (pdb code 4ux4). 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 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium, PDB code: 4ux4:
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 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium


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 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2163 b:27.4 occ:1.00 ND1 A:HIS1084 2.2 33.0 1.0 SG A:CYS1081 2.3 26.2 1.0 SG A:CYS1089 2.3 26.5 1.0 SG A:CYS1092 2.3 27.3 1.0 CE1 A:HIS1084 3.1 35.5 1.0 CB A:CYS1092 3.2 27.7 1.0 CG A:HIS1084 3.2 35.2 1.0 CB A:CYS1081 3.3 26.7 1.0 CB A:CYS1089 3.3 24.2 1.0 CB A:HIS1084 3.6 32.4 1.0 N A:HIS1084 3.9 31.9 1.0 N A:CYS1092 4.0 24.4 1.0 O A:HOH4171 4.0 38.6 1.0 NE2 A:HIS1084 4.2 36.2 1.0 CA A:CYS1092 4.2 24.8 1.0 CD2 A:HIS1084 4.3 34.5 1.0 CA A:HIS1084 4.3 33.0 1.0 O A:HOH4166 4.4 39.6 1.0 CB A:VAL1083 4.4 33.8 1.0 CA A:CYS1089 4.7 24.9 1.0 CA A:CYS1081 4.7 27.0 1.0 C A:VAL1083 4.8 35.2 1.0 CB A:ILE1091 4.8 30.3 1.0 CG1 A:VAL1083 4.9 34.4 1.0 O A:HOH4156 4.9 34.3 1.0 CA A:VAL1083 5.0 32.2 1.0 N A:VAL1083 5.0 32.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium


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 1-Methyl-7-(4- Methylphenyl)-5-Oxo-5,6-Dihydro-1,6-Naphthyridin-1-Ium within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2163 b:25.4 occ:1.00 ND1 B:HIS1084 2.1 29.9 1.0 SG B:CYS1089 2.3 25.1 1.0 SG B:CYS1081 2.3 27.3 1.0 SG B:CYS1092 2.3 28.2 1.0 CE1 B:HIS1084 3.0 29.7 1.0 CB B:CYS1092 3.2 26.7 1.0 CG B:HIS1084 3.2 29.9 1.0 CB B:CYS1081 3.2 26.4 1.0 CB B:CYS1089 3.2 23.8 1.0 CB B:HIS1084 3.6 28.1 1.0 N B:HIS1084 3.9 28.2 1.0 N B:CYS1092 4.0 25.4 1.0 NE2 B:HIS1084 4.2 30.3 1.0 O B:HOH4130 4.2 32.2 1.0 CA B:CYS1092 4.2 25.6 1.0 CD2 B:HIS1084 4.3 30.5 1.0 O B:HOH4126 4.4 41.5 1.0 CA B:HIS1084 4.4 27.3 1.0 CB B:VAL1083 4.4 30.8 1.0 CA B:CYS1089 4.6 23.0 1.0 CA B:CYS1081 4.7 27.4 1.0 CB B:ILE1091 4.8 26.8 1.0 C B:VAL1083 4.8 31.5 1.0 O B:HOH4117 4.9 30.5 1.0 CG1 B:VAL1083 4.9 31.8 1.0 N B:VAL1083 4.9 30.2 1.0 CA B:VAL1083 5.0 30.4 1.0

K.Kumpan, A.Nathubhai, C.Zhang, P.J.Wood, M.D.Lloyd, A.S.Thompson, T.Haikarainen, L.Lehtio, M.D.Threadgill. Structure-Based Design, Synthesis and Evaluation in Vitro of Arylnaphthyridinones, Arylpyridopyrimidinones and Their Tetrahydro Derivatives As Inhibitors of the Tankyrases. Bioorg.Med.Chem. V. 23 3013 2015.
ISSN: ISSN 0968-0896
PubMed: 26026769
DOI: 10.1016/J.BMC.2015.05.005