Fluorine in PDB 7ksj: Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors

Enzymatic activity of Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors

All present enzymatic activity of Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors:
2.7.11.24;

Protein crystallography data

The structure of Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors, PDB code: 7ksj was solved by H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.71 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.451, 71.237, 107.804, 90, 90, 90
R / Rfree (%) 23 / 29.2

Other elements in 7ksj:

The structure of Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors (pdb code 7ksj). 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 Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors, PDB code: 7ksj:

Fluorine binding site 1 out of 1 in 7ksj

Go back to Fluorine Binding Sites List in 7ksj
Fluorine binding site 1 out of 1 in the Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thiophenyl-Pyrazolourea Derivatives As Potent, Brian Penetrant, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:36.2
occ:1.00
 F1 A:X3Y1101 0.0 36.2 1.0
C10 A:X3Y1101 1.4 34.9 1.0
C9 A:X3Y1101 2.4 34.2 1.0
C11 A:X3Y1101 2.4 34.6 1.0
N4 A:X3Y1101 2.8 33.8 1.0
N3 A:X3Y1101 2.9 33.1 1.0
CG1 A:VAL78 3.0 37.5 1.0
C5 A:X3Y1101 3.0 33.1 1.0
CB A:ALA91 3.2 24.9 1.0
C14 A:X3Y1101 3.6 34.0 1.0
C12 A:X3Y1101 3.6 34.4 1.0
CG2 A:VAL78 3.7 36.9 1.0
C A:ALA91 3.7 23.9 1.0
CB A:LYS93 3.8 23.0 1.0
C A:ILE92 3.9 25.7 1.0
O A:ALA91 3.9 23.2 1.0
O1 A:X3Y1101 3.9 32.5 1.0
C2 A:X3Y1101 3.9 33.1 1.0
CB A:VAL78 3.9 37.0 1.0
N A:ILE92 4.0 24.1 1.0
N A:LYS93 4.0 24.8 1.0
O A:ILE92 4.1 25.7 1.0
CA A:ALA91 4.1 25.0 1.0
C13 A:X3Y1101 4.1 34.2 1.0
CA A:LYS93 4.3 24.1 1.0
CG A:MET146 4.4 30.6 1.0
CA A:ILE92 4.4 26.1 1.0
SD A:MET146 4.6 31.9 1.0
C1 A:X3Y1101 4.6 33.4 1.0
C3 A:X3Y1101 4.7 33.3 1.0
CG A:LYS93 4.8 24.1 1.0
O A:LEU144 4.8 29.7 1.0
CD A:LYS93 4.8 23.2 1.0
CA A:VAL78 4.9 37.0 1.0

Reference:

Y.Feng, H.Park, L.Bauer, J.C.Ryu, S.O.Yoon. Thiophene-Pyrazolourea Derivatives As Potent, Orally Bioavailable, and Isoform-Selective JNK3 Inhibitors. Acs Med.Chem.Lett. V. 12 24 2021.
ISSN: ISSN 1948-5875
PubMed: 33488960
DOI: 10.1021/ACSMEDCHEMLETT.0C00533
Page generated: Sat Apr 3 15:09:52 2021

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