Zinc in PDB 5nt4: Crystal Structure of TNKS2 in Complex with 2-[4-(Morpholin-4-Yl) Phenyl]-3,4-Dihydroquinazolin-4-One

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

The structure of Crystal Structure of TNKS2 in Complex with 2-[4-(Morpholin-4-Yl) Phenyl]-3,4-Dihydroquinazolin-4-One, PDB code: 5nt4 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)	49.08 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.060, 98.150, 118.380, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 20.4

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with 2-[4-(Morpholin-4-Yl) Phenyl]-3,4-Dihydroquinazolin-4-One (pdb code 5nt4). 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-(Morpholin-4-Yl) Phenyl]-3,4-Dihydroquinazolin-4-One, PDB code: 5nt4:
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-(Morpholin-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-(Morpholin-4-Yl) Phenyl]-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:35.7 occ:1.00 SG A:CYS1081 2.3 33.8 1.0 SG A:CYS1092 2.3 35.7 1.0 SG A:CYS1089 2.4 31.0 1.0 ND1 A:HIS1084 2.4 44.0 1.0 CB A:CYS1081 3.1 34.2 1.0 CB A:CYS1092 3.1 33.1 1.0 CB A:CYS1089 3.2 28.4 1.0 CG A:HIS1084 3.3 43.4 1.0 CE1 A:HIS1084 3.4 47.2 1.0 CB A:HIS1084 3.5 39.9 1.0 N A:HIS1084 3.9 39.8 1.0 N A:CYS1092 4.1 28.8 1.0 CA A:CYS1092 4.2 31.9 1.0 CA A:HIS1084 4.3 40.2 1.0 CB A:VAL1083 4.4 42.5 1.0 CD2 A:HIS1084 4.5 46.1 1.0 NE2 A:HIS1084 4.5 46.9 1.0 CA A:CYS1081 4.6 35.5 1.0 CA A:CYS1089 4.6 28.5 1.0 O A:HOH1303 4.8 31.2 1.0 C A:VAL1083 4.8 44.8 1.0 N A:VAL1083 4.9 41.7 1.0 CA A:VAL1083 5.0 41.2 1.0 CG1 A:VAL1083 5.0 44.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-[4-(Morpholin-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-(Morpholin-4-Yl) Phenyl]-3,4-Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:32.2 occ:1.00 SG B:CYS1089 2.2 30.6 1.0 ND1 B:HIS1084 2.3 38.8 1.0 SG B:CYS1081 2.3 33.1 1.0 SG B:CYS1092 2.5 35.1 1.0 CB B:CYS1092 3.1 33.3 1.0 CB B:CYS1089 3.2 25.7 1.0 CB B:CYS1081 3.2 32.9 1.0 CE1 B:HIS1084 3.2 37.5 1.0 CG B:HIS1084 3.3 38.9 1.0 CB B:HIS1084 3.6 36.7 1.0 N B:HIS1084 3.9 38.6 1.0 N B:CYS1092 4.0 27.5 1.0 O B:HOH1386 4.0 37.0 1.0 CA B:CYS1092 4.2 30.4 1.0 CB B:VAL1083 4.4 37.9 1.0 CA B:HIS1084 4.4 37.4 1.0 NE2 B:HIS1084 4.4 40.7 1.0 CD2 B:HIS1084 4.4 40.4 1.0 CA B:CYS1089 4.6 25.2 1.0 CA B:CYS1081 4.7 32.6 1.0 C B:VAL1083 4.8 40.1 1.0 CB B:ILE1091 4.8 32.8 1.0 O B:HOH1337 4.8 29.3 1.0 N B:VAL1083 4.9 38.9 1.0 CA B:VAL1083 4.9 39.1 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