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Chlorine in PDB 4j22: Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)-N-[2-(Morpholin-4-Yl)Ethyl]Benzamide

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

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

Protein crystallography data

The structure of Tankyrase 2 in Complex with 3-Chloro-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)-N-[2-(Morpholin-4-Yl)Ethyl]Benzamide, PDB code: 4j22 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) 116.27 / 2.12
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 94.158, 95.919, 116.271, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.3

Other elements in 4j22:

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

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

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)-N-[2-(Morpholin-4-Yl)Ethyl]Benzamide (pdb code 4j22). 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)-N-[2-(Morpholin-4-Yl)Ethyl]Benzamide, PDB code: 4j22:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4j22

Go back to Chlorine Binding Sites List in 4j22
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)-N-[2-(Morpholin-4-Yl)Ethyl]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-4-(4-Methyl-2-Oxo-1,2- Dihydroquinolin-7-Yl)-N-[2-(Morpholin-4-Yl)Ethyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1204

b:19.1
occ:1.00
 CL A:AJ71204 0.0 19.1 1.0
C27 A:AJ71204 1.7 24.3 1.0
C26 A:AJ71204 2.7 25.2 1.0
C11 A:AJ71204 2.8 22.5 1.0
O A:TYR1071 3.1 18.8 1.0
C9 A:AJ71204 3.2 19.3 1.0
C10 A:AJ71204 3.2 19.6 1.0
CB A:TYR1071 3.6 17.3 1.0
CD A:PRO1034 3.6 22.4 1.0
C A:GLY1074 3.6 19.1 1.0
CA A:GLY1074 3.7 18.8 1.0
CD1 A:TYR1071 3.8 23.0 1.0
N A:ILE1075 3.9 20.3 1.0
C14 A:AJ71204 4.0 27.8 1.0
C A:TYR1071 4.0 17.2 1.0
CA A:SER1033 4.1 19.6 1.0
C12 A:AJ71204 4.1 24.5 1.0
O A:GLY1032 4.1 14.9 1.0
O A:GLY1074 4.1 19.1 1.0
CA A:TYR1071 4.1 17.7 1.0
CG A:TYR1071 4.2 21.6 1.0
N A:GLY1074 4.3 17.8 1.0
C29 A:AJ71204 4.3 18.7 1.0
C8 A:AJ71204 4.3 19.4 1.0
CD1 A:ILE1075 4.3 29.0 1.0
OG A:SER1033 4.5 24.6 1.0
CA A:ILE1075 4.5 20.1 1.0
C13 A:AJ71204 4.5 24.8 1.0
CG A:PRO1034 4.5 24.1 1.0
O A:HOH1332 4.6 22.1 1.0
N A:PRO1034 4.6 22.2 1.0
CB A:SER1033 4.7 19.9 1.0
N A:SER1033 4.8 15.5 1.0
C A:GLY1032 4.9 15.9 1.0
CG1 A:ILE1075 4.9 25.1 1.0
C A:SER1033 4.9 20.3 1.0
CE1 A:TYR1071 4.9 24.1 1.0
N6 A:AJ71204 4.9 18.2 1.0

Chlorine binding site 2 out of 2 in 4j22

Go back to Chlorine Binding Sites List in 4j22
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)-N-[2-(Morpholin-4-Yl)Ethyl]Benzamide


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)-N-[2-(Morpholin-4-Yl)Ethyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1204

b:20.0
occ:1.00
 CL B:AJ71204 0.0 20.0 1.0
C27 B:AJ71204 1.7 24.9 1.0
C26 B:AJ71204 2.6 26.6 1.0
C11 B:AJ71204 2.8 23.5 1.0
O B:TYR1071 3.1 16.8 1.0
C10 B:AJ71204 3.2 21.5 1.0
C9 B:AJ71204 3.2 20.1 1.0
CD B:PRO1034 3.4 21.7 1.0
CB B:TYR1071 3.7 16.1 1.0
C B:GLY1074 3.7 21.9 1.0
CA B:GLY1074 3.7 20.6 1.0
N B:ILE1075 3.8 21.4 1.0
CD1 B:TYR1071 3.9 22.1 1.0
C14 B:AJ71204 4.0 30.4 1.0
C B:TYR1071 4.0 15.9 1.0
CA B:SER1033 4.1 18.3 1.0
C12 B:AJ71204 4.1 26.2 1.0
CD1 B:ILE1075 4.1 28.1 1.0
O B:GLY1032 4.1 12.1 1.0
CA B:TYR1071 4.2 15.3 1.0
O B:GLY1074 4.3 22.2 1.0
CG B:TYR1071 4.3 18.0 1.0
C29 B:AJ71204 4.3 17.4 1.0
N B:GLY1074 4.3 20.4 1.0
C8 B:AJ71204 4.3 20.2 1.0
CB B:SER1033 4.4 18.6 1.0
CG B:PRO1034 4.5 23.0 1.0
C13 B:AJ71204 4.5 27.2 1.0
N B:PRO1034 4.6 22.0 1.0
OG B:SER1033 4.6 20.6 1.0
O B:HOH1348 4.6 22.0 1.0
CA B:ILE1075 4.6 21.4 1.0
C B:SER1033 4.9 20.0 1.0
C B:GLY1032 4.9 14.4 1.0
N B:SER1033 4.9 14.8 1.0
N6 B:AJ71204 5.0 17.4 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: Sun Jul 21 17:12:01 2024

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