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Chlorine in PDB 4w4v: JNK2/3 in Complex with 3-(4-{[(2-Chlorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide

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

All present enzymatic activity of JNK2/3 in Complex with 3-(4-{[(2-Chlorophenyl)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-{[(2-Chlorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide, PDB code: 4w4v 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) 21.76 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.023, 71.325, 107.904, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the JNK2/3 in Complex with 3-(4-{[(2-Chlorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide (pdb code 4w4v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the JNK2/3 in Complex with 3-(4-{[(2-Chlorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide, PDB code: 4w4v:

Chlorine binding site 1 out of 1 in 4w4v

Go back to Chlorine Binding Sites List in 4w4v
Chlorine binding site 1 out of 1 in the JNK2/3 in Complex with 3-(4-{[(2-Chlorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of JNK2/3 in Complex with 3-(4-{[(2-Chlorophenyl)Carbamoyl]Amino}-1H- Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:15.4
occ:1.00
 CL A:3H8501 0.0 15.4 1.0
C26 A:3H8501 1.7 12.6 1.0
C21 A:3H8501 2.7 11.9 1.0
C25 A:3H8501 2.7 11.3 1.0
N20 A:3H8501 3.0 9.9 1.0
O A:HOH797 3.5 20.7 1.0
O A:HOH858 3.5 36.9 1.0
OE1 A:GLN75 3.6 17.9 1.0
CD1 A:ILE124 3.7 31.9 1.0
CD A:LYS93 3.8 12.4 1.0
NZ A:LYS93 3.9 23.1 1.0
O A:LEU206 3.9 21.5 1.0
CB A:LEU206 3.9 12.8 1.0
C24 A:3H8501 4.1 11.0 1.0
C22 A:3H8501 4.1 11.1 1.0
C18 A:3H8501 4.2 8.8 1.0
NE2 A:GLN75 4.2 50.2 1.0
CD A:GLN75 4.3 55.4 1.0
CD2 A:LEU206 4.5 14.7 1.0
CE A:LYS93 4.5 22.1 1.0
CD1 A:LEU206 4.5 14.6 1.0
CG A:LEU206 4.5 15.4 1.0
C23 A:3H8501 4.6 11.6 1.0
CE A:MET115 4.6 41.8 1.0
C A:LEU206 4.7 18.8 1.0
CA A:LEU206 4.8 13.4 1.0
O19 A:3H8501 4.9 11.2 1.0
SD A:MET146 4.9 17.8 1.0
N17 A:3H8501 5.0 13.7 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: Fri Jul 26 02:41:14 2024

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