Zinc in PDB 5ows: Crystal Structure of TNKS2 in Complex with 2-[4-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with 2-[4-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-4-One:
2.4.2.30;

The structure of Crystal Structure of TNKS2 in Complex with 2-[4-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-4-One, PDB code: 5ows 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)	44.38 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.560, 98.390, 118.440, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 19.4

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with 2-[4-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-4-One (pdb code 5ows). 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-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-4-One, PDB code: 5ows:
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-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-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-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1203 b:31.2 occ:1.00 SG A:CYS1081 2.2 29.8 1.0 ND1 A:HIS1084 2.3 37.2 1.0 SG A:CYS1089 2.3 28.4 1.0 SG A:CYS1092 2.3 32.2 1.0 CE1 A:HIS1084 3.2 42.7 1.0 CB A:CYS1092 3.2 32.4 1.0 CB A:CYS1081 3.2 32.8 1.0 CG A:HIS1084 3.2 38.0 1.0 CB A:CYS1089 3.3 27.7 1.0 CB A:HIS1084 3.6 34.1 1.0 N A:HIS1084 3.9 34.6 1.0 N A:CYS1092 4.0 29.5 1.0 O A:HOH1443 4.1 39.5 1.0 CA A:CYS1092 4.2 29.8 1.0 NE2 A:HIS1084 4.2 42.1 1.0 CD2 A:HIS1084 4.3 41.3 1.0 CA A:HIS1084 4.3 34.1 1.0 O A:HOH1431 4.4 45.9 1.0 CB A:VAL1083 4.4 36.6 1.0 CA A:CYS1089 4.7 27.5 1.0 CA A:CYS1081 4.7 31.6 1.0 C A:VAL1083 4.8 38.1 1.0 O A:HOH1325 4.9 31.0 1.0 CB A:ILE1091 4.9 31.1 1.0 N A:VAL1083 4.9 36.1 1.0 CA A:VAL1083 5.0 35.4 1.0 CG1 A:VAL1083 5.0 38.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-[4-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-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-(4-Methyl-2- Oxoimidazolidin-4-Yl)Phenyl]-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1203 b:26.7 occ:1.00 ND1 B:HIS1084 2.2 32.0 1.0 SG B:CYS1089 2.2 26.7 1.0 SG B:CYS1081 2.3 25.6 1.0 SG B:CYS1092 2.4 28.4 1.0 CE1 B:HIS1084 3.1 33.1 1.0 CB B:CYS1081 3.2 26.3 1.0 CG B:HIS1084 3.2 32.2 1.0 CB B:CYS1089 3.3 24.2 1.0 CB B:CYS1092 3.3 26.4 1.0 CB B:HIS1084 3.6 30.6 1.0 N B:HIS1084 3.9 30.1 1.0 N B:CYS1092 4.0 25.4 1.0 O B:HOH1420 4.2 34.8 1.0 CA B:CYS1092 4.2 26.1 1.0 NE2 B:HIS1084 4.3 33.3 1.0 O B:HOH1403 4.3 46.2 1.0 CD2 B:HIS1084 4.3 32.3 1.0 CA B:HIS1084 4.3 30.1 1.0 CB B:VAL1083 4.4 32.0 1.0 CA B:CYS1089 4.7 24.2 1.0 CA B:CYS1081 4.7 27.0 1.0 CB B:ILE1091 4.8 28.5 1.0 C B:VAL1083 4.8 33.7 1.0 O B:HOH1319 4.9 26.6 1.0 N B:VAL1083 4.9 31.6 1.0 CA B:VAL1083 5.0 32.8 1.0 CG1 B:VAL1083 5.0 34.1 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