Zinc in PDB 5nsp: Crystal Structure of TNKS2 in Complex with OD334

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with OD334:
2.4.2.30;

The structure of Crystal Structure of TNKS2 in Complex with OD334, PDB code: 5nsp 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)	45.39 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.060, 98.140, 119.510, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.7

The structure of Crystal Structure of TNKS2 in Complex with OD334 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with OD334 (pdb code 5nsp). 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 OD334, PDB code: 5nsp:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of TNKS2 in Complex with OD334


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 OD334 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:33.3 occ:1.00 ND1 A:HIS1084 2.2 43.4 1.0 SG A:CYS1089 2.3 28.9 1.0 SG A:CYS1092 2.3 34.7 1.0 SG A:CYS1081 2.3 31.1 1.0 CB A:CYS1089 3.2 30.4 1.0 CE1 A:HIS1084 3.2 49.0 1.0 CG A:HIS1084 3.2 41.5 1.0 CB A:CYS1081 3.3 33.6 1.0 CB A:CYS1092 3.3 32.3 1.0 CB A:HIS1084 3.5 41.0 1.0 N A:HIS1084 3.8 39.5 1.0 N A:CYS1092 4.0 31.2 1.0 CA A:CYS1092 4.2 31.7 1.0 CA A:HIS1084 4.2 38.1 1.0 NE2 A:HIS1084 4.3 44.4 1.0 CD2 A:HIS1084 4.3 43.9 1.0 CB A:VAL1083 4.4 37.6 1.0 CA A:CYS1089 4.6 31.5 1.0 CA A:CYS1081 4.7 34.0 1.0 C A:VAL1083 4.8 41.3 1.0 CG1 A:VAL1083 4.8 37.1 1.0 O A:HOH1301 4.9 39.1 1.0 CA A:VAL1083 4.9 37.5 1.0 CB A:ILE1091 5.0 36.7 1.0 N A:VAL1083 5.0 39.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with OD334


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 OD334 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:31.4 occ:1.00 ND1 B:HIS1084 2.2 41.0 1.0 SG B:CYS1089 2.2 32.5 1.0 SG B:CYS1081 2.4 32.6 1.0 SG B:CYS1092 2.4 35.1 1.0 CE1 B:HIS1084 3.0 40.7 1.0 CB B:CYS1089 3.2 31.2 1.0 CG B:HIS1084 3.2 40.9 1.0 CB B:CYS1081 3.2 29.8 1.0 CB B:CYS1092 3.3 34.4 1.0 CB B:HIS1084 3.6 35.4 1.0 N B:HIS1084 4.0 36.6 1.0 N B:CYS1092 4.0 30.4 1.0 NE2 B:HIS1084 4.1 41.9 1.0 O B:HOH1329 4.1 38.9 1.0 CD2 B:HIS1084 4.2 41.8 1.0 CA B:CYS1092 4.3 32.8 1.0 CB B:VAL1083 4.3 38.6 1.0 CA B:HIS1084 4.4 35.7 1.0 CA B:CYS1089 4.6 30.9 1.0 CA B:CYS1081 4.7 32.0 1.0 CB B:ILE1091 4.7 34.3 1.0 C B:VAL1083 4.8 37.2 1.0 O B:HOH1307 4.9 31.0 1.0 CG1 B:VAL1083 4.9 38.5 1.0 CA B:VAL1083 5.0 37.9 1.0

U.R.Anumala, J.Waaler, Y.Nkizinkiko, A.Ignatev, K.Lazarow, P.Lindemann, P.A.Olsen, S.Murthy, E.Obaji, A.G.Majouga, S.Leonov, J.P.Von Kries, L.Lehtio, S.Krauss, M.Nazare. Discovery of A Novel Series of Tankyrase Inhibitors By A Hybridization Approach. J. Med. Chem. V. 60 10013 2017.
ISSN: ISSN 1520-4804
PubMed: 29155568
DOI: 10.1021/ACS.JMEDCHEM.7B00883