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Fluorine in PDB 4iue: Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One

Enzymatic activity of Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One

All present enzymatic activity of Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One:
2.4.2.30;

Protein crystallography data

The structure of Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One, PDB code: 4iue 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) 58.04 / 2.38
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 67.188, 67.188, 115.180, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 26.3

Other elements in 4iue:

The structure of Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One (pdb code 4iue). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One, PDB code: 4iue:

Fluorine binding site 1 out of 1 in 4iue

Go back to Fluorine Binding Sites List in 4iue
Fluorine binding site 1 out of 1 in the Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tankyrase in Complex with 7-(2-Fluorophenyl)-4-Methyl-1,2- Dihydroquinolin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1204

b:34.4
occ:1.00
 FAC A:AJ41204 0.0 34.4 1.0
CAN A:AJ41204 1.4 34.1 1.0
CAF A:AJ41204 2.4 35.0 1.0
CAP A:AJ41204 2.5 31.8 1.0
CAO A:AJ41204 2.9 28.9 1.0
CAK A:AJ41204 3.0 28.4 1.0
O A:TYR1071 3.4 21.8 1.0
CD A:PRO1034 3.5 27.4 1.0
CB A:TYR1071 3.5 21.8 1.0
CD1 A:TYR1071 3.7 22.0 1.0
CAD A:AJ41204 3.7 31.9 1.0
CAG A:AJ41204 3.7 32.4 1.0
CD1 A:ILE1075 3.8 30.6 1.0
CA A:SER1033 3.9 25.1 1.0
CG A:TYR1071 4.0 22.8 1.0
CAH A:AJ41204 4.1 29.9 1.0
N A:ILE1075 4.1 28.7 1.0
CA A:GLY1074 4.1 27.6 1.0
O A:GLY1032 4.1 21.3 1.0
C A:GLY1074 4.1 27.8 1.0
CAR A:AJ41204 4.1 27.8 1.0
CAE A:AJ41204 4.2 31.2 1.0
C A:TYR1071 4.2 22.9 1.0
CA A:TYR1071 4.3 21.7 1.0
CB A:SER1033 4.4 25.0 1.0
CG A:PRO1034 4.5 27.7 1.0
OG A:SER1033 4.5 27.2 1.0
N A:PRO1034 4.6 27.5 1.0
N A:GLY1074 4.7 27.4 1.0
O A:GLY1074 4.7 27.8 1.0
NAL A:AJ41204 4.8 27.4 1.0
CE1 A:TYR1071 4.8 23.8 1.0
CA A:ILE1075 4.8 27.7 1.0
N A:SER1033 4.8 23.1 1.0
C A:SER1033 4.8 26.6 1.0
C A:GLY1032 4.8 21.7 1.0
O A:HOH1365 4.9 34.8 1.0
O A:HOH1352 4.9 31.5 1.0
CAI A:AJ41204 5.0 30.9 1.0
CG1 A:ILE1075 5.0 28.6 1.0
CAS A:AJ41204 5.0 29.2 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: Thu Aug 1 02:34:37 2024

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