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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: Sun Dec 13 12:13:56 2020

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