Chlorine in PDB 4j3m: Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid

All present enzymatic activity of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid, PDB code: 4j3m was solved by A.E.Jansson, E.A.Larsson, P.L.Nordlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.98 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.531, 99.275, 114.652, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 21.8

The structure of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid (pdb code 4j3m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid, PDB code: 4j3m:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1204 b:14.8 occ:1.00 CL A:AJ81204 0.0 14.8 1.0 C19 A:AJ81204 1.7 17.9 1.0 C18 A:AJ81204 2.6 18.4 1.0 C11 A:AJ81204 2.8 16.0 1.0 O A:TYR1071 3.2 12.0 1.0 C10 A:AJ81204 3.2 15.5 1.0 C9 A:AJ81204 3.2 13.5 1.0 CD A:PRO1034 3.6 17.2 1.0 CB A:TYR1071 3.7 10.9 1.0 C A:GLY1074 3.7 15.0 1.0 CA A:GLY1074 3.7 12.9 1.0 CD2 A:TYR1071 3.8 12.1 1.0 N A:ILE1075 3.8 15.4 1.0 C14 A:AJ81204 3.9 20.4 1.0 C12 A:AJ81204 4.0 19.0 1.0 CA A:SER1033 4.0 13.0 1.0 O A:GLY1074 4.1 13.3 1.0 O A:GLY1032 4.1 10.4 1.0 C A:TYR1071 4.1 11.2 1.0 CG A:TYR1071 4.2 11.9 1.0 C21 A:AJ81204 4.2 12.2 1.0 CA A:TYR1071 4.3 10.4 1.0 N A:GLY1074 4.3 14.8 1.0 C8 A:AJ81204 4.3 14.7 1.0 C13 A:AJ81204 4.5 19.3 1.0 CG1 A:ILE1075 4.5 17.7 1.0 CB A:SER1033 4.5 16.2 1.0 CA A:ILE1075 4.5 16.1 1.0 N A:PRO1034 4.6 15.1 1.0 OG A:SER1033 4.6 18.1 1.0 O A:HOH1335 4.6 22.6 1.0 CG A:PRO1034 4.7 19.4 1.0 C A:SER1033 4.9 14.0 1.0 CE2 A:TYR1071 4.9 13.8 1.0 C A:GLY1032 4.9 11.2 1.0 N A:SER1033 5.0 11.1 1.0 N6 A:AJ81204 5.0 11.7 1.0

Chlorine binding site 2 out of 2 in the Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1204 b:18.2 occ:1.00 CL B:AJ81204 0.0 18.2 1.0 C19 B:AJ81204 1.7 20.4 1.0 C18 B:AJ81204 2.6 23.0 1.0 C11 B:AJ81204 2.8 19.1 1.0 C10 B:AJ81204 3.2 16.8 1.0 C9 B:AJ81204 3.2 15.0 1.0 O B:TYR1071 3.2 13.3 1.0 CD B:PRO1034 3.6 19.9 1.0 CB B:TYR1071 3.7 13.8 1.0 C B:GLY1074 3.7 17.3 1.0 CA B:GLY1074 3.8 17.5 1.0 N B:ILE1075 3.8 17.2 1.0 CD2 B:TYR1071 3.8 15.1 1.0 C14 B:AJ81204 4.0 26.0 1.0 CA B:SER1033 4.1 14.7 1.0 C12 B:AJ81204 4.1 21.5 1.0 C B:TYR1071 4.2 13.3 1.0 O B:GLY1074 4.2 15.8 1.0 O B:GLY1032 4.2 11.7 1.0 CG B:TYR1071 4.3 14.2 1.0 C21 B:AJ81204 4.3 16.4 1.0 CA B:TYR1071 4.3 11.6 1.0 C8 B:AJ81204 4.3 14.7 1.0 CG1 B:ILE1075 4.3 21.0 1.0 N B:GLY1074 4.3 18.8 1.0 C13 B:AJ81204 4.6 27.5 1.0 CA B:ILE1075 4.6 17.5 1.0 CB B:SER1033 4.6 16.3 1.0 OG B:SER1033 4.6 22.1 1.0 N B:PRO1034 4.6 18.9 1.0 CG B:PRO1034 4.7 21.6 1.0 O B:HOH1501 4.9 31.5 1.0 C B:SER1033 4.9 16.6 1.0 N B:SER1033 4.9 11.3 1.0 CE2 B:TYR1071 5.0 16.8 1.0 N6 B:AJ81204 5.0 12.4 1.0 C B:GLY1032 5.0 11.4 1.0

E.A.Larsson, A.E.Jansson, F.M.Ng, S.W.Then, R.Panicker, B.Liu, K.Sangthongpitag, V.Pendharkar, S.J.Tai, J.Hill, C.Dan, S.Y.Ho, W.W.Cheong, A.Poulsen, S.Blanchard, G.R.Lin, J.Alam, T.H.Keller, P.Nordlund. Fragment-Based Ligand Design of Novel Potent Inhibitors of Tankyrases. J.Med.Chem. V. 56 4497 2013.
ISSN: ISSN 0022-2623
PubMed: 23672613
DOI: 10.1021/JM400211F