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Zinc 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:

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc 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:

Zinc binding site 1 out of 1 in 4j3l

Go back to Zinc Binding Sites List in 4j3l
Zinc 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 Zinc with other atoms in the Zn 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:Zn1201

b:28.8
occ:1.00
 ND1 A:HIS1084 2.2 34.6 1.0
SG A:CYS1081 2.3 25.8 1.0
SG A:CYS1089 2.4 23.3 1.0
SG A:CYS1092 2.4 30.4 1.0
CB A:CYS1081 3.0 26.6 1.0
CE1 A:HIS1084 3.1 32.4 1.0
CG A:HIS1084 3.2 33.6 1.0
CB A:CYS1092 3.3 25.9 1.0
CB A:CYS1089 3.3 20.2 1.0
CB A:HIS1084 3.6 32.8 1.0
N A:HIS1084 3.9 33.1 1.0
N A:CYS1092 4.1 24.8 1.0
O A:HOH1343 4.2 37.9 1.0
NE2 A:HIS1084 4.3 31.9 1.0
CA A:CYS1092 4.3 24.7 1.0
CB A:VAL1083 4.3 32.3 1.0
CA A:HIS1084 4.3 33.2 1.0
CD2 A:HIS1084 4.3 34.1 1.0
CA A:CYS1081 4.4 27.8 1.0
C A:VAL1083 4.7 33.6 1.0
N A:VAL1083 4.7 32.4 1.0
CA A:CYS1089 4.7 22.2 1.0
CA A:VAL1083 4.8 33.0 1.0
CB A:ILE1091 4.9 26.7 1.0
CG1 A:VAL1083 4.9 31.9 1.0
C A:CYS1081 4.9 29.2 1.0
O A:HOH1339 4.9 26.8 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 Oct 27 01:02:15 2024

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