Chlorine in PDB 5aeh: Crystal Structure of Human Tankyrase 2 in Complex with OD332

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with OD332:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with OD332, PDB code: 5aeh 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)	19.85 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.130, 76.070, 147.900, 90.00, 90.00, 90.00
R / Rfree (%)	21.603 / 27.066

The structure of Crystal Structure of Human Tankyrase 2 in Complex with OD332 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 OD332 (pdb code 5aeh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with OD332, PDB code: 5aeh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with OD332


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 OD332 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1170 b:24.7 occ:0.49 CL A:8IR1170 0.0 24.7 0.5 CBB A:8IR1170 1.8 27.8 0.5 N3 A:8IR1170 2.1 35.8 0.5 C2 A:8IR1170 2.7 33.2 0.5 CBD A:8IR1170 2.8 26.8 0.5 CL A:8IR1170 2.8 25.5 0.5 CBA A:8IR1170 2.9 27.5 0.5 C4 A:8IR1170 3.1 31.3 0.5 NAT A:8IR1170 3.2 26.5 0.5 CBB A:8IR1170 3.2 28.6 0.5 N3 A:8IR1170 3.4 29.8 0.5 C4 A:8IR1170 3.4 29.4 0.5 CB A:SER1033 3.5 22.0 1.0 NAT A:8IR1170 3.5 28.4 0.5 CBA A:8IR1170 3.6 29.5 0.5 CAP A:8IR1170 3.8 26.1 0.5 O A:TYR1071 3.9 29.9 1.0 O A:GLY1032 3.9 21.2 1.0 CA A:SER1033 4.0 23.6 1.0 CAR A:8IR1170 4.0 24.8 0.5 CB A:TYR1071 4.0 26.7 1.0 N1 A:8IR1170 4.1 32.3 0.5 CBD A:8IR1170 4.1 28.8 0.5 CD A:PRO1034 4.1 28.5 1.0 CBE A:8IR1170 4.1 26.4 0.5 CG1 A:ILE1075 4.1 39.9 1.0 CBG A:8IR1170 4.2 26.7 0.5 CAP A:8IR1170 4.3 27.4 0.5 C2 A:8IR1170 4.3 30.3 0.5 C5 A:8IR1170 4.3 31.9 0.5 CAR A:8IR1170 4.4 28.1 0.5 CAO A:8IR1170 4.4 25.3 0.5 C A:GLY1074 4.4 36.3 1.0 C5 A:8IR1170 4.4 29.4 0.5 N A:ILE1075 4.4 36.9 1.0 CA A:GLY1074 4.5 33.3 1.0 CG A:TYR1071 4.6 30.2 1.0 CBG A:8IR1170 4.6 29.4 0.5 CBF A:8IR1170 4.6 26.3 0.5 CD1 A:TYR1071 4.7 31.3 1.0 C A:TYR1071 4.7 29.0 1.0 C6 A:8IR1170 4.7 31.9 0.5 OAS A:8IR1170 4.8 21.3 0.5 OG A:SER1033 4.8 22.5 1.0 CA A:TYR1071 4.8 28.3 1.0 O A:HOH2090 4.8 41.1 1.0 CAQ A:8IR1170 4.8 24.6 0.5 O A:GLY1074 4.8 36.1 1.0 CD1 A:ILE1075 4.8 42.1 1.0 C A:GLY1032 4.8 22.1 1.0 CAO A:8IR1170 4.9 27.1 0.5 N A:PRO1034 4.9 27.4 1.0 N A:GLY1074 4.9 33.6 1.0 N A:SER1033 4.9 22.8 1.0 CA A:ILE1075 4.9 38.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with OD332


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 OD332 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1170 b:25.5 occ:0.51 CL A:8IR1170 0.0 25.5 0.5 CBB A:8IR1170 1.8 28.6 0.5 N3 A:8IR1170 2.1 29.8 0.5 CBD A:8IR1170 2.7 28.8 0.5 CL A:8IR1170 2.8 24.7 0.5 CBA A:8IR1170 2.8 29.5 0.5 C4 A:8IR1170 3.0 29.4 0.5 NAT A:8IR1170 3.0 28.4 0.5 O A:GLY1032 3.0 21.2 1.0 NAT A:8IR1170 3.0 26.5 0.5 C2 A:8IR1170 3.1 30.3 0.5 CAR A:8IR1170 3.1 24.8 0.5 OAS A:8IR1170 3.1 21.3 0.5 O A:HOH2060 3.2 24.0 1.0 CAR A:8IR1170 3.2 28.1 0.5 OAS A:8IR1170 3.3 26.8 0.5 N3 A:8IR1170 3.6 35.8 0.5 C4 A:8IR1170 3.7 31.3 0.5 CBB A:8IR1170 3.8 27.8 0.5 CAP A:8IR1170 3.8 26.1 0.5 CE1 A:HIS1031 3.8 26.4 1.0 CBA A:8IR1170 3.8 27.5 0.5 CB A:TYR1071 3.9 26.7 1.0 CAO A:8IR1170 3.9 25.3 0.5 CAP A:8IR1170 4.0 27.4 0.5 CB A:SER1033 4.0 22.0 1.0 CG A:TYR1071 4.0 30.2 1.0 CBE A:8IR1170 4.1 28.7 0.5 CAO A:8IR1170 4.1 27.1 0.5 CBG A:8IR1170 4.1 29.4 0.5 C A:GLY1032 4.2 22.1 1.0 CD2 A:TYR1071 4.3 30.4 1.0 CB A:TYR1060 4.3 26.3 1.0 C5 A:8IR1170 4.3 29.4 0.5 ND1 A:HIS1031 4.4 23.6 1.0 N1 A:8IR1170 4.4 29.6 0.5 NE2 A:HIS1031 4.4 23.1 1.0 O A:TYR1060 4.4 24.9 1.0 CD1 A:TYR1071 4.6 31.3 1.0 CBF A:8IR1170 4.6 28.5 0.5 CA A:SER1033 4.7 23.6 1.0 N A:SER1033 4.9 22.8 1.0 C6 A:8IR1170 4.9 29.1 0.5 C2 A:8IR1170 4.9 33.2 0.5 N A:TYR1060 5.0 26.0 1.0 CE2 A:TYR1071 5.0 33.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with OD332


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Tankyrase 2 in Complex with OD332 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1170 b:27.9 occ:0.41 CL B:8IR1170 0.0 27.9 0.4 CBB B:8IR1170 1.8 28.3 0.4 N3 B:8IR1170 2.3 32.0 0.6 CBD B:8IR1170 2.7 28.5 0.4 CBA B:8IR1170 2.8 28.8 0.4 CL B:8IR1170 2.9 27.2 0.6 C2 B:8IR1170 3.1 32.5 0.6 NAT B:8IR1170 3.1 28.6 0.4 C4 B:8IR1170 3.2 30.9 0.6 CBB B:8IR1170 3.2 29.7 0.6 C4 B:8IR1170 3.3 29.5 0.4 N3 B:8IR1170 3.3 31.0 0.4 NAT B:8IR1170 3.4 28.9 0.6 CBA B:8IR1170 3.5 29.0 0.6 CB B:SER1033 3.6 23.7 1.0 O B:TYR1071 3.8 31.3 1.0 CB B:TYR1071 3.9 30.4 1.0 CBE B:8IR1170 4.0 28.1 0.4 O B:GLY1032 4.1 24.6 1.0 CAN B:8IR1170 4.1 27.5 0.4 CD B:PRO1034 4.1 29.0 1.0 CBG B:8IR1170 4.1 28.0 0.4 CBD B:8IR1170 4.1 28.7 0.6 C5 B:8IR1170 4.1 29.1 0.4 CA B:SER1033 4.1 26.0 1.0 C2 B:8IR1170 4.1 30.2 0.4 CAR B:8IR1170 4.2 28.3 0.4 CAN B:8IR1170 4.2 25.9 0.6 CAR B:8IR1170 4.3 27.7 0.6 CG1 B:ILE1075 4.4 39.4 1.0 N1 B:8IR1170 4.4 33.5 0.6 C B:GLY1074 4.4 37.8 1.0 C5 B:8IR1170 4.5 30.2 0.6 CA B:GLY1074 4.5 35.9 1.0 N B:ILE1075 4.5 39.0 1.0 CG B:TYR1071 4.6 33.9 1.0 CBF B:8IR1170 4.6 28.9 0.4 CBG B:8IR1170 4.6 28.1 0.6 CAO B:8IR1170 4.6 27.9 0.4 C B:TYR1071 4.6 28.2 1.0 CA B:TYR1071 4.7 31.5 1.0 CAO B:8IR1170 4.7 26.4 0.6 CD1 B:TYR1071 4.7 36.8 1.0 C6 B:8IR1170 4.8 28.9 0.4 N1 B:8IR1170 4.9 30.3 0.4 OG B:SER1033 4.9 23.6 1.0 O B:GLY1074 4.9 35.7 1.0 OAS B:8IR1170 4.9 29.3 0.4 C6 B:8IR1170 5.0 32.4 0.6 OAS B:8IR1170 5.0 29.6 0.6 C B:GLY1032 5.0 25.2 1.0 N B:PRO1034 5.0 28.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with OD332


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Tankyrase 2 in Complex with OD332 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1170 b:27.2 occ:0.59 CL B:8IR1170 0.0 27.2 0.6 N3 B:8IR1170 1.8 31.0 0.4 CBB B:8IR1170 1.8 29.7 0.6 C4 B:8IR1170 2.7 29.5 0.4 C2 B:8IR1170 2.7 30.2 0.4 CBD B:8IR1170 2.8 28.7 0.6 CL B:8IR1170 2.9 27.9 0.4 NAT B:8IR1170 2.9 28.6 0.4 CBA B:8IR1170 2.9 29.0 0.6 NAT B:8IR1170 3.1 28.9 0.6 O B:GLY1032 3.1 24.6 1.0 CAR B:8IR1170 3.1 28.3 0.4 OAS B:8IR1170 3.2 29.6 0.6 OAS B:8IR1170 3.2 29.3 0.4 CAR B:8IR1170 3.3 27.7 0.6 O B:HOH2049 3.3 26.0 1.0 CBA B:8IR1170 3.7 28.8 0.4 CBB B:8IR1170 3.7 28.3 0.4 CB B:TYR1071 3.8 30.4 1.0 CG B:TYR1071 4.0 33.9 1.0 C4 B:8IR1170 4.0 30.9 0.6 CE1 B:HIS1031 4.0 24.4 1.0 CAN B:8IR1170 4.0 27.5 0.4 C5 B:8IR1170 4.0 29.1 0.4 N1 B:8IR1170 4.0 30.3 0.4 CAN B:8IR1170 4.0 25.9 0.6 CAO B:8IR1170 4.0 27.9 0.4 N3 B:8IR1170 4.0 32.0 0.6 CBE B:8IR1170 4.1 28.7 0.6 CAO B:8IR1170 4.1 26.4 0.6 CB B:SER1033 4.1 23.7 1.0 CD2 B:TYR1071 4.1 36.9 1.0 CBG B:8IR1170 4.2 28.1 0.6 CB B:TYR1060 4.2 30.1 1.0 C B:GLY1032 4.3 25.2 1.0 NE2 B:HIS1031 4.5 24.3 1.0 C6 B:8IR1170 4.5 28.9 0.4 O B:TYR1060 4.6 29.4 1.0 ND1 B:HIS1031 4.6 23.8 1.0 CD1 B:TYR1071 4.6 36.8 1.0 CBF B:8IR1170 4.7 28.0 0.6 CA B:SER1033 4.8 26.0 1.0 N B:TYR1060 4.9 27.7 1.0 CE2 B:TYR1071 4.9 34.4 1.0 CG B:TYR1060 4.9 33.9 1.0 CA B:TYR1060 4.9 28.4 1.0

T.Haikarainen, J.Waaler, A.Ignatev, Y.Nkizinkiko, H.Venkannagari, E.Obaji, S.Krauss, L.Lehtio. Development and Structural Analysis of Adenosine Site Binding Tankyrase Inhibitors. Bioorg.Med.Chem.Lett. V. 26 328 2016.
ISSN: ISSN 0960-894X
PubMed: 26706174
DOI: 10.1016/J.BMCL.2015.12.018