Atomistry » Fluorine » PDB 4uwg-4whq » 4w4x
Atomistry »
  Fluorine »
    PDB 4uwg-4whq »
      4w4x »

Fluorine in PDB 4w4x: JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide

Enzymatic activity of JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide

All present enzymatic activity of JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide:
2.7.11.24;

Protein crystallography data

The structure of JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide, PDB code: 4w4x was solved by H.Park, S.Iqbal, P.Hernandez, R.Mora, K.Zheng, Y.Feng, P.Lograsso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.19 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.500, 71.440, 107.640, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 28.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide (pdb code 4w4x). 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 JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide, PDB code: 4w4x:

Fluorine binding site 1 out of 1 in 4w4x

Go back to Fluorine Binding Sites List in 4w4x
Fluorine binding site 1 out of 1 in the JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JNK2/3 in Complex with 3-(4-{[(4-Fluorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:46.4
occ:1.00
 F25 A:3HN501 0.0 46.4 1.0
C24 A:3HN501 1.3 37.9 1.0
C26 A:3HN501 2.3 29.5 1.0
C23 A:3HN501 2.4 33.7 1.0
H15 A:3HN501 2.5 28.8 1.0
H14 A:3HN501 2.6 33.5 1.0
CB A:LEU144 3.1 23.9 1.0
CD2 A:LEU126 3.5 29.4 1.0
C A:LEU144 3.5 29.2 1.0
C27 A:3HN501 3.6 28.5 1.0
O A:LEU144 3.6 28.8 1.0
C22 A:3HN501 3.7 27.8 1.0
N A:VAL145 3.9 25.4 1.0
CA A:LEU144 3.9 25.3 1.0
CD1 A:ILE124 3.9 40.7 1.0
C A:VAL145 4.0 32.0 1.0
C21 A:3HN501 4.1 28.8 1.0
CB A:MET146 4.1 26.3 1.0
O A:VAL145 4.2 34.1 1.0
N A:MET146 4.2 25.9 1.0
CD1 A:LEU144 4.3 28.5 1.0
CG A:LEU144 4.3 28.3 1.0
CG A:MET146 4.3 28.9 1.0
H16 A:3HN501 4.3 28.4 1.0
CA A:VAL145 4.3 24.6 1.0
H13 A:3HN501 4.5 26.4 1.0
CB A:LYS93 4.6 25.2 1.0
SD A:MET146 4.6 31.6 1.0
CG1 A:ILE124 4.7 34.8 1.0
CA A:MET146 4.8 25.7 1.0
CG A:LEU126 4.9 30.5 1.0
O A:ALA91 5.0 31.9 1.0

Reference:

H.Park, S.Iqbal, P.Hernandez, R.Mora, K.Zheng, Y.Feng, P.Lograsso. Structural Basis and Biological Consequences For JNK2/3 Isoform Selective Aminopyrazoles. Sci Rep V. 5 8047 2015.
ISSN: ESSN 2045-2322
PubMed: 25623238
DOI: 10.1038/SREP08047
Page generated: Thu Aug 1 06:18:42 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy