Atomistry » Zinc » PDB 4ivv-4je7 » 4j22
Atomistry »
  Zinc »
    PDB 4ivv-4je7 »
      4j22 »

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: Wed Dec 16 05:24:54 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy