Zinc in PDB 5owt: Crystal Structure of TNKS2 in Complex with (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione:
2.4.2.30;

The structure of Crystal Structure of TNKS2 in Complex with (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione, PDB code: 5owt was solved by Y.Nkizinkiko, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.18 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.000, 98.230, 113.380, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.7

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione (pdb code 5owt). 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 (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione, PDB code: 5owt:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of TNKS2 in Complex with (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione


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 (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1204 b:46.4 occ:1.00 ND1 A:HIS1084 2.2 50.7 1.0 SG A:CYS1081 2.3 40.9 1.0 SG A:CYS1092 2.4 40.0 1.0 SG A:CYS1089 2.4 38.0 1.0 CE1 A:HIS1084 3.0 53.4 1.0 CB A:CYS1081 3.2 39.7 1.0 CB A:CYS1092 3.2 41.9 1.0 CB A:CYS1089 3.2 37.2 1.0 CG A:HIS1084 3.2 49.8 1.0 CB A:HIS1084 3.6 45.7 1.0 N A:HIS1084 3.8 43.1 1.0 N A:CYS1092 3.9 36.3 1.0 CA A:CYS1092 4.1 37.4 1.0 NE2 A:HIS1084 4.1 53.1 1.0 CB A:VAL1083 4.2 48.8 1.0 CD2 A:HIS1084 4.3 49.1 1.0 CA A:HIS1084 4.3 44.4 1.0 CA A:CYS1081 4.6 41.8 1.0 CA A:CYS1089 4.6 36.9 1.0 C A:VAL1083 4.7 45.9 1.0 N A:VAL1083 4.8 44.0 1.0 CA A:VAL1083 4.8 46.8 1.0 O A:HOH1309 4.9 38.9 1.0 CG1 A:VAL1083 4.9 45.8 1.0 CB A:ILE1091 4.9 43.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione


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 (5S)-5-Methyl-5-[4-(4-Oxo- 3,4-Dihydroquinazolin-2-Yl)Phenyl]Imidazolidine-2,4-Dione within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1204 b:55.6 occ:1.00 SG B:CYS1081 2.3 56.8 1.0 SG B:CYS1089 2.3 46.9 1.0 SG B:CYS1092 2.3 48.3 1.0 ND1 B:HIS1084 2.5 61.4 1.0 CB B:CYS1081 3.1 49.8 1.0 CB B:CYS1092 3.1 53.9 1.0 CE1 B:HIS1084 3.2 63.0 1.0 CG B:HIS1084 3.3 61.2 1.0 CB B:CYS1089 3.3 40.5 1.0 CB B:HIS1084 3.7 57.3 1.0 N B:HIS1084 3.8 54.6 1.0 N B:CYS1092 4.0 43.4 1.0 NE2 B:HIS1084 4.1 65.2 1.0 CA B:CYS1092 4.2 48.1 1.0 CD2 B:HIS1084 4.2 61.8 1.0 CA B:HIS1084 4.4 55.0 1.0 CB B:VAL1083 4.5 62.2 1.0 CA B:CYS1081 4.6 57.3 1.0 C B:VAL1083 4.7 58.4 1.0 CA B:CYS1089 4.7 42.9 1.0 N B:VAL1083 4.8 60.3 1.0 CA B:VAL1083 4.9 58.3 1.0 CB B:ILE1091 4.9 49.9 1.0 O B:HOH1304 5.0 42.2 1.0

Y.Nkizinkiko, J.Desantis, J.Koivunen, T.Haikarainen, S.Murthy, L.Sancineto, S.Massari, F.Ianni, E.Obaji, M.I.Loza, T.Pihlajaniemi, J.Brea, O.Tabarrini, L.Lehtio. 2-Phenylquinazolinones As Dual-Activity Tankyrase-Kinase Inhibitors. Sci Rep V. 8 1680 2018.
ISSN: ESSN 2045-2322
PubMed: 29374194
DOI: 10.1038/S41598-018-19872-3