Zinc in PDB 5nsx: Crystal Structure of TNKS2 in Complex with 2-(1H-Indazol-5-Yl)-3,4- Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with 2-(1H-Indazol-5-Yl)-3,4- Dihydroquinazolin-4-One:
2.4.2.30;

The structure of Crystal Structure of TNKS2 in Complex with 2-(1H-Indazol-5-Yl)-3,4- Dihydroquinazolin-4-One, PDB code: 5nsx 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)	45.22 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.140, 97.850, 118.450, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 20

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with 2-(1H-Indazol-5-Yl)-3,4- Dihydroquinazolin-4-One (pdb code 5nsx). 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-(1H-Indazol-5-Yl)-3,4- Dihydroquinazolin-4-One, PDB code: 5nsx:
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-(1H-Indazol-5-Yl)-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-(1H-Indazol-5-Yl)-3,4- Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1203 b:35.0 occ:1.00 SG A:CYS1081 2.3 33.2 1.0 ND1 A:HIS1084 2.3 42.6 1.0 SG A:CYS1089 2.3 33.1 1.0 SG A:CYS1092 2.3 34.9 1.0 CE1 A:HIS1084 3.1 45.4 1.0 CB A:CYS1081 3.3 35.1 1.0 CB A:CYS1089 3.3 30.8 1.0 CB A:CYS1092 3.3 33.7 1.0 CG A:HIS1084 3.3 45.4 1.0 CB A:HIS1084 3.6 40.1 1.0 N A:HIS1084 3.9 39.4 1.0 N A:CYS1092 4.0 30.9 1.0 CA A:CYS1092 4.2 32.2 1.0 NE2 A:HIS1084 4.3 47.8 1.0 CD2 A:HIS1084 4.3 47.2 1.0 CA A:HIS1084 4.3 38.9 1.0 CB A:VAL1083 4.4 42.4 1.0 CA A:CYS1089 4.7 30.2 1.0 CA A:CYS1081 4.7 34.7 1.0 C A:VAL1083 4.8 44.4 1.0 CB A:ILE1091 4.8 37.9 1.0 N A:VAL1083 4.8 39.5 1.0 O A:HOH1327 4.9 34.9 1.0 CA A:VAL1083 4.9 41.1 1.0 CG1 A:VAL1083 4.9 44.7 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(1H-Indazol-5-Yl)-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-(1H-Indazol-5-Yl)-3,4- Dihydroquinazolin-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:31.2 occ:1.00 ND1 B:HIS1084 2.2 37.6 1.0 SG B:CYS1089 2.3 30.1 1.0 SG B:CYS1081 2.3 31.8 1.0 SG B:CYS1092 2.3 33.2 1.0 CE1 B:HIS1084 3.2 38.6 1.0 CG B:HIS1084 3.2 36.4 1.0 CB B:CYS1092 3.2 31.7 1.0 CB B:CYS1081 3.2 31.1 1.0 CB B:CYS1089 3.2 28.4 1.0 CB B:HIS1084 3.5 33.0 1.0 N B:HIS1084 3.9 32.8 1.0 N B:CYS1092 4.0 29.4 1.0 O B:HOH1371 4.1 37.8 1.0 CA B:CYS1092 4.2 30.4 1.0 NE2 B:HIS1084 4.3 39.6 1.0 CA B:HIS1084 4.3 30.7 1.0 CD2 B:HIS1084 4.3 37.7 1.0 CB B:VAL1083 4.5 35.6 1.0 CA B:CYS1089 4.6 28.1 1.0 CA B:CYS1081 4.7 32.9 1.0 O B:HOH1312 4.7 32.5 1.0 C B:VAL1083 4.8 36.2 1.0 CB B:ILE1091 4.8 32.4 1.0 N B:VAL1083 4.9 35.1 1.0 CA B:VAL1083 5.0 35.5 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