Zinc in PDB 5nob: Crystal Structure of Human Tankyrase 2 in Complex with OD336

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with OD336:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with OD336, PDB code: 5nob was solved by A.Ignatev, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.33 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.580, 75.520, 148.120, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23.7

The structure of Crystal Structure of Human Tankyrase 2 in Complex with OD336 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with OD336 (pdb code 5nob). 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 Human Tankyrase 2 in Complex with OD336, PDB code: 5nob:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with OD336


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 Human Tankyrase 2 in Complex with OD336 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1302 b:26.2 occ:1.00 ND1 A:HIS1084 1.9 31.1 1.0 SG A:CYS1092 2.3 27.4 1.0 SG A:CYS1089 2.3 23.3 1.0 SG A:CYS1081 2.3 27.6 1.0 CE1 A:HIS1084 2.8 29.4 1.0 CG A:HIS1084 3.0 29.0 1.0 CB A:CYS1081 3.2 28.5 1.0 CB A:CYS1092 3.3 24.9 1.0 CB A:CYS1089 3.3 22.1 1.0 CB A:HIS1084 3.5 28.3 1.0 N A:HIS1084 3.9 28.7 1.0 N A:CYS1092 3.9 24.7 1.0 NE2 A:HIS1084 3.9 32.2 1.0 CD2 A:HIS1084 4.0 27.1 1.0 CA A:CYS1092 4.2 23.9 1.0 CA A:HIS1084 4.3 29.4 1.0 O A:HOH1448 4.4 29.8 1.0 CB A:VAL1083 4.5 31.9 1.0 CA A:CYS1081 4.6 29.4 1.0 CA A:CYS1089 4.7 23.0 1.0 C A:VAL1083 4.7 31.6 1.0 CB A:ILE1091 4.8 24.3 1.0 O A:HOH1408 4.9 27.6 1.0 CA A:VAL1083 5.0 31.6 1.0 N A:VAL1083 5.0 32.6 1.0 C A:ILE1091 5.0 24.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with OD336


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 Human Tankyrase 2 in Complex with OD336 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1302 b:27.0 occ:1.00 ND1 B:HIS1084 2.0 36.6 1.0 SG B:CYS1089 2.2 22.7 1.0 SG B:CYS1092 2.3 27.4 1.0 SG B:CYS1081 2.4 27.1 1.0 CE1 B:HIS1084 2.9 36.3 1.0 CG B:HIS1084 3.1 35.4 1.0 CB B:CYS1081 3.2 28.1 1.0 CB B:CYS1092 3.2 24.7 1.0 CB B:CYS1089 3.3 22.3 1.0 CB B:HIS1084 3.5 33.2 1.0 N B:CYS1092 3.9 24.1 1.0 N B:HIS1084 3.9 33.9 1.0 NE2 B:HIS1084 4.0 36.5 1.0 CD2 B:HIS1084 4.2 34.4 1.0 CA B:CYS1092 4.2 23.8 1.0 O B:HOH1482 4.2 25.3 1.0 CA B:HIS1084 4.4 33.2 1.0 CB B:VAL1083 4.4 35.6 1.0 CA B:CYS1089 4.7 23.7 1.0 CA B:CYS1081 4.7 29.7 1.0 C B:VAL1083 4.8 36.4 1.0 CB B:ILE1091 4.8 22.5 1.0 O B:HOH1403 4.8 29.4 1.0 N B:VAL1083 4.9 35.8 1.0 CA B:VAL1083 4.9 36.2 1.0 C B:ILE1091 5.0 22.4 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