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Zinc 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:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4j22

Go back to Zinc Binding Sites List in 4j22
Zinc 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 Zinc with other atoms in the Zn 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:Zn1201

b:27.0
occ:1.00
 ND1 A:HIS1084 2.2 32.7 1.0
SG A:CYS1081 2.3 27.6 1.0
SG A:CYS1089 2.3 23.8 1.0
SG A:CYS1092 2.4 29.5 1.0
CE1 A:HIS1084 3.1 35.4 1.0
CB A:CYS1081 3.1 27.1 1.0
CG A:HIS1084 3.3 36.3 1.0
CB A:CYS1089 3.3 19.4 1.0
CB A:CYS1092 3.5 23.9 1.0
CB A:HIS1084 3.6 32.6 1.0
N A:HIS1084 3.9 33.1 1.0
N A:CYS1092 4.0 23.8 1.0
NE2 A:HIS1084 4.2 36.3 1.0
CA A:CYS1092 4.3 23.3 1.0
CD2 A:HIS1084 4.3 37.4 1.0
CA A:HIS1084 4.4 33.3 1.0
CB A:VAL1083 4.4 31.5 1.0
CA A:CYS1081 4.6 27.6 1.0
CA A:CYS1089 4.6 20.8 1.0
CB A:ILE1091 4.7 26.6 1.0
C A:VAL1083 4.8 33.3 1.0
N A:VAL1083 4.8 30.5 1.0
CA A:VAL1083 4.9 31.7 1.0

Zinc binding site 2 out of 2 in 4j22

Go back to Zinc Binding Sites List in 4j22
Zinc 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 Zinc with other atoms in the Zn 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:Zn1201

b:27.7
occ:1.00
 ND1 B:HIS1084 2.2 34.8 1.0
SG B:CYS1089 2.3 24.1 1.0
SG B:CYS1081 2.3 24.7 1.0
SG B:CYS1092 2.3 24.9 1.0
CB B:CYS1081 3.1 24.5 1.0
CE1 B:HIS1084 3.1 33.3 1.0
CG B:HIS1084 3.2 33.4 1.0
CB B:CYS1089 3.2 19.0 1.0
CB B:HIS1084 3.5 31.0 1.0
CB B:CYS1092 3.5 22.4 1.0
N B:HIS1084 3.7 31.1 1.0
N B:CYS1092 4.0 22.2 1.0
O B:HOH1307 4.1 36.1 1.0
NE2 B:HIS1084 4.2 33.9 1.0
CA B:HIS1084 4.2 31.0 1.0
CD2 B:HIS1084 4.3 35.2 1.0
CA B:CYS1092 4.3 21.7 1.0
CB B:VAL1083 4.3 31.0 1.0
CA B:CYS1081 4.5 25.2 1.0
CA B:CYS1089 4.6 20.3 1.0
C B:VAL1083 4.7 31.8 1.0
N B:VAL1083 4.8 29.6 1.0
CA B:VAL1083 4.8 30.7 1.0
CB B:ILE1091 4.8 24.1 1.0
C B:CYS1081 4.9 25.9 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 01:01:05 2024

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