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Chlorine in PDB 4j3l: Tankyrase 2 in Complex with 3-Chloro-N-(2-Methoxyethyl)-4-(4-Methyl-2- Oxo-1,2-Dihydroquinolin-7-Yl)Benzamide

Enzymatic activity of Tankyrase 2 in Complex with 3-Chloro-N-(2-Methoxyethyl)-4-(4-Methyl-2- Oxo-1,2-Dihydroquinolin-7-Yl)Benzamide

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

Protein crystallography data

The structure of Tankyrase 2 in Complex with 3-Chloro-N-(2-Methoxyethyl)-4-(4-Methyl-2- Oxo-1,2-Dihydroquinolin-7-Yl)Benzamide, PDB code: 4j3l 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) 67.00 / 2.09
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 67.207, 67.207, 115.799, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 24.8

Other elements in 4j3l:

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

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Tankyrase 2 in Complex with 3-Chloro-N-(2-Methoxyethyl)-4-(4-Methyl-2- Oxo-1,2-Dihydroquinolin-7-Yl)Benzamide (pdb code 4j3l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Tankyrase 2 in Complex with 3-Chloro-N-(2-Methoxyethyl)-4-(4-Methyl-2- Oxo-1,2-Dihydroquinolin-7-Yl)Benzamide, PDB code: 4j3l:

Chlorine binding site 1 out of 1 in 4j3l

Go back to Chlorine Binding Sites List in 4j3l
Chlorine binding site 1 out of 1 in the Tankyrase 2 in Complex with 3-Chloro-N-(2-Methoxyethyl)-4-(4-Methyl-2- Oxo-1,2-Dihydroquinolin-7-Yl)Benzamide


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-N-(2-Methoxyethyl)-4-(4-Methyl-2- Oxo-1,2-Dihydroquinolin-7-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1204

b:21.9
occ:1.00
CL A:AJ51204 0.0 21.9 1.0
C25 A:AJ51204 1.8 28.6 1.0
C27 A:AJ51204 2.7 28.0 1.0
C11 A:AJ51204 2.9 25.7 1.0
O A:TYR1071 3.2 18.1 1.0
C12 A:AJ51204 3.2 24.6 1.0
C24 A:AJ51204 3.3 23.5 1.0
CD A:PRO1034 3.5 21.7 1.0
CB A:TYR1071 3.6 17.3 1.0
C A:GLY1074 3.6 23.7 1.0
CA A:GLY1074 3.7 24.1 1.0
N A:ILE1075 3.8 23.5 1.0
CD1 A:TYR1071 3.8 24.4 1.0
C8 A:AJ51204 4.0 29.4 1.0
C A:TYR1071 4.0 18.0 1.0
O A:GLY1074 4.1 23.4 1.0
C10 A:AJ51204 4.1 29.8 1.0
CA A:SER1033 4.1 20.1 1.0
O A:GLY1032 4.1 15.6 1.0
CA A:TYR1071 4.2 17.6 1.0
CG A:TYR1071 4.2 21.8 1.0
N A:GLY1074 4.3 24.5 1.0
C13 A:AJ51204 4.3 22.9 1.0
C23 A:AJ51204 4.4 21.2 1.0
CD1 A:ILE1075 4.4 29.8 1.0
CG A:PRO1034 4.4 23.2 1.0
OG A:SER1033 4.5 23.5 1.0
CA A:ILE1075 4.5 22.4 1.0
C9 A:AJ51204 4.6 28.5 1.0
O A:HOH1332 4.6 18.6 1.0
N A:PRO1034 4.6 22.2 1.0
CB A:SER1033 4.6 20.0 1.0
CG1 A:ILE1075 4.9 25.8 1.0
C A:GLY1032 4.9 17.4 1.0
N A:SER1033 4.9 16.3 1.0
C A:SER1033 4.9 20.4 1.0
CE1 A:TYR1071 5.0 22.1 1.0

Reference:

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
Page generated: Sat Dec 12 10:47:28 2020

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