Chlorine 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:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with OD336, PDB code: 5nob:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1301 b:38.5 occ:1.00 CL1 A:92T1301 0.0 38.5 1.0 CAI A:92T1301 1.8 33.0 1.0 CAJ A:92T1301 2.7 31.7 1.0 CAG A:92T1301 2.7 30.9 1.0 NAA A:92T1301 3.0 28.1 1.0 CAB A:92T1301 3.3 26.5 1.0 C4 A:92T1301 3.5 26.5 1.0 C5 A:92T1301 3.6 26.5 1.0 CB A:SER1033 3.7 21.3 1.0 CAE A:92T1301 3.8 25.3 1.0 CD1 A:ILE1075 3.9 35.6 1.0 CAK A:92T1301 4.0 32.2 1.0 CA A:SER1033 4.0 21.7 1.0 O A:GLY1032 4.0 20.5 1.0 CAM A:92T1301 4.0 31.4 1.0 O A:TYR1071 4.1 22.5 1.0 CD A:PRO1034 4.1 22.7 1.0 NAC A:92T1301 4.2 24.7 1.0 CB A:TYR1071 4.2 23.9 1.0 N3 A:92T1301 4.3 27.5 1.0 NAD A:92T1301 4.4 25.4 1.0 C6 A:92T1301 4.5 26.7 1.0 CAH A:92T1301 4.5 25.2 1.0 CAL A:92T1301 4.6 33.1 1.0 N A:ILE1075 4.7 29.4 1.0 C A:GLY1074 4.7 27.0 1.0 CA A:GLY1074 4.8 25.7 1.0 CG1 A:ILE1075 4.8 34.1 1.0 CG A:TYR1071 4.8 25.9 1.0 C A:GLY1032 4.9 20.1 1.0 C A:TYR1071 4.9 21.6 1.0 N A:SER1033 5.0 20.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1301 b:42.6 occ:1.00 CL1 B:92T1301 0.0 42.6 1.0 CAI B:92T1301 1.7 35.3 1.0 CAJ B:92T1301 2.7 35.6 1.0 CAG B:92T1301 2.7 32.5 1.0 NAA B:92T1301 3.0 28.4 1.0 CAB B:92T1301 3.4 27.6 1.0 C4 B:92T1301 3.6 28.5 1.0 C5 B:92T1301 3.7 29.4 1.0 CB B:SER1033 3.7 21.3 1.0 CAE B:92T1301 3.8 26.1 1.0 CD B:PRO1034 4.0 23.1 1.0 CAK B:92T1301 4.0 36.0 1.0 CAM B:92T1301 4.0 33.0 1.0 O B:TYR1071 4.2 24.6 1.0 CA B:SER1033 4.2 21.7 1.0 NAC B:92T1301 4.3 26.1 1.0 N3 B:92T1301 4.3 29.8 1.0 CG1 B:ILE1075 4.3 33.6 1.0 O B:GLY1032 4.4 21.7 1.0 CB B:TYR1071 4.4 25.8 1.0 NAD B:92T1301 4.5 25.3 1.0 N B:ILE1075 4.5 30.2 1.0 CAH B:92T1301 4.5 24.7 1.0 CAL B:92T1301 4.5 35.1 1.0 C6 B:92T1301 4.6 29.2 1.0 C B:GLY1074 4.6 28.1 1.0 CA B:GLY1074 4.6 26.7 1.0 CD1 B:ILE1075 4.8 36.5 1.0 CG B:TYR1071 4.9 27.3 1.0 N B:PRO1034 5.0 22.7 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