Zinc in PDB 5nwc: Crystal Structure of TNKS2 in Complex with 2-(2-Aminophenyl)-3,4- Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with 2-(2-Aminophenyl)-3,4- Dihydroquinazolin-4-One:
2.4.2.30;

The structure of Crystal Structure of TNKS2 in Complex with 2-(2-Aminophenyl)-3,4- Dihydroquinazolin-4-One, PDB code: 5nwc 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)	49.06 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.150, 98.120, 118.850, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 20.6

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with 2-(2-Aminophenyl)-3,4- Dihydroquinazolin-4-One (pdb code 5nwc). 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-(2-Aminophenyl)-3,4- Dihydroquinazolin-4-One, PDB code: 5nwc:
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-(2-Aminophenyl)-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-(2-Aminophenyl)-3,4- Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1203 b:26.4 occ:1.00 ND1 A:HIS1084 2.2 27.1 1.0 SG A:CYS1081 2.3 26.6 1.0 SG A:CYS1092 2.3 27.7 1.0 SG A:CYS1089 2.3 25.6 1.0 CE1 A:HIS1084 3.1 30.5 1.0 CG A:HIS1084 3.2 29.8 1.0 CB A:CYS1081 3.2 25.1 1.0 CB A:CYS1092 3.3 25.9 1.0 CB A:CYS1089 3.3 23.0 1.0 CB A:HIS1084 3.6 29.2 1.0 N A:HIS1084 3.9 31.1 1.0 N A:CYS1092 4.0 25.1 1.0 CA A:CYS1092 4.2 24.2 1.0 NE2 A:HIS1084 4.2 30.1 1.0 O A:HOH1425 4.2 38.5 1.0 CD2 A:HIS1084 4.3 29.8 1.0 CA A:HIS1084 4.3 30.2 1.0 CB A:VAL1083 4.4 33.0 1.0 CA A:CYS1081 4.7 25.7 1.0 CA A:CYS1089 4.7 22.9 1.0 C A:VAL1083 4.8 32.9 1.0 CB A:ILE1091 4.9 28.9 1.0 O A:HOH1311 4.9 27.3 1.0 N A:VAL1083 4.9 31.5 1.0 CA A:VAL1083 4.9 32.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(2-Aminophenyl)-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-(2-Aminophenyl)-3,4- Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:21.2 occ:1.00 ND1 B:HIS1084 2.1 23.1 1.0 SG B:CYS1081 2.3 21.3 1.0 SG B:CYS1092 2.3 22.6 1.0 SG B:CYS1089 2.4 20.9 1.0 CE1 B:HIS1084 3.0 25.0 1.0 CG B:HIS1084 3.2 24.1 1.0 CB B:CYS1081 3.2 21.6 1.0 CB B:CYS1092 3.3 21.0 1.0 CB B:CYS1089 3.3 18.9 1.0 CB B:HIS1084 3.5 23.1 1.0 N B:HIS1084 3.9 24.1 1.0 N B:CYS1092 4.0 20.8 1.0 NE2 B:HIS1084 4.2 25.3 1.0 O B:HOH1400 4.2 32.1 1.0 O B:HOH1393 4.2 32.9 1.0 CA B:CYS1092 4.2 21.1 1.0 CD2 B:HIS1084 4.3 24.9 1.0 CA B:HIS1084 4.3 23.0 1.0 CB B:VAL1083 4.3 25.7 1.0 CA B:CYS1081 4.6 22.0 1.0 CA B:CYS1089 4.7 19.2 1.0 CB B:ILE1091 4.7 22.5 1.0 C B:VAL1083 4.8 24.8 1.0 N B:VAL1083 4.9 24.1 1.0 CA B:VAL1083 4.9 25.1 1.0 CG1 B:VAL1083 4.9 26.6 1.0 O B:HOH1312 4.9 21.6 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