Zinc in PDB 5nut: Crystal Structure of TNKS2 in Complex with 2-[4-(Propan-2-Yloxy) Phenyl]-3,4-Dihydroquinazolin-4-One

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

The structure of Crystal Structure of TNKS2 in Complex with 2-[4-(Propan-2-Yloxy) Phenyl]-3,4-Dihydroquinazolin-4-One, PDB code: 5nut 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)	45.54 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.090, 98.110, 118.130, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.9

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with 2-[4-(Propan-2-Yloxy) Phenyl]-3,4-Dihydroquinazolin-4-One (pdb code 5nut). 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-(Propan-2-Yloxy) Phenyl]-3,4-Dihydroquinazolin-4-One, PDB code: 5nut:
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-(Propan-2-Yloxy) 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-(Propan-2-Yloxy) Phenyl]-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1203 b:27.6 occ:1.00 SG A:CYS1081 2.2 26.9 1.0 ND1 A:HIS1084 2.2 30.5 1.0 SG A:CYS1092 2.3 28.3 1.0 SG A:CYS1089 2.3 26.2 1.0 CE1 A:HIS1084 3.1 33.0 1.0 CB A:CYS1081 3.2 26.5 1.0 CG A:HIS1084 3.3 32.1 1.0 CB A:CYS1092 3.3 27.4 1.0 CB A:CYS1089 3.3 25.5 1.0 CB A:HIS1084 3.6 30.1 1.0 N A:HIS1084 3.9 31.5 1.0 N A:CYS1092 4.0 25.8 1.0 O A:HOH1443 4.1 38.7 1.0 CA A:CYS1092 4.2 25.8 1.0 NE2 A:HIS1084 4.2 32.8 1.0 CD2 A:HIS1084 4.3 32.0 1.0 CB A:VAL1083 4.3 34.4 1.0 CA A:HIS1084 4.4 30.6 1.0 CA A:CYS1089 4.7 24.6 1.0 CA A:CYS1081 4.7 26.4 1.0 C A:VAL1083 4.8 33.6 1.0 CB A:ILE1091 4.9 29.9 1.0 CA A:VAL1083 4.9 32.9 1.0 N A:VAL1083 4.9 33.7 1.0 O A:HOH1348 5.0 30.9 1.0 CG1 A:VAL1083 5.0 36.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-[4-(Propan-2-Yloxy) 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-(Propan-2-Yloxy) Phenyl]-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1203 b:23.4 occ:1.00 ND1 B:HIS1084 2.1 25.6 1.0 SG B:CYS1089 2.3 23.0 1.0 SG B:CYS1081 2.3 22.4 1.0 SG B:CYS1092 2.3 25.3 1.0 CE1 B:HIS1084 3.0 26.9 1.0 CG B:HIS1084 3.2 26.2 1.0 CB B:CYS1081 3.2 22.6 1.0 CB B:CYS1089 3.3 21.4 1.0 CB B:CYS1092 3.3 23.4 1.0 CB B:HIS1084 3.5 25.2 1.0 N B:HIS1084 3.9 27.1 1.0 N B:CYS1092 4.0 23.3 1.0 NE2 B:HIS1084 4.2 27.0 1.0 O B:HOH1413 4.2 31.8 1.0 CA B:CYS1092 4.2 23.2 1.0 CD2 B:HIS1084 4.3 26.9 1.0 CA B:HIS1084 4.3 25.1 1.0 CB B:VAL1083 4.4 28.5 1.0 CA B:CYS1089 4.7 21.4 1.0 CA B:CYS1081 4.7 23.4 1.0 CB B:ILE1091 4.8 24.7 1.0 C B:VAL1083 4.8 28.2 1.0 O B:HOH1359 4.9 24.0 1.0 N B:VAL1083 4.9 27.0 1.0 CG1 B:VAL1083 4.9 28.7 1.0 CA B:VAL1083 4.9 28.3 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