Chlorine in PDB 7ksk: 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: 7ksk was solved by H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.80 / 1.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.137, 71.224, 107.599, 90, 90, 90
R / Rfree (%) 24.7 / 29

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 1 in 7ksk

Go back to Chlorine Binding Sites List in 7ksk
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1101

b:31.1
occ:1.00
 CL1 A:X3V1101 0.0 31.1 1.0
C14 A:X3V1101 1.7 30.3 1.0
C9 A:X3V1101 2.5 29.3 1.0
C13 A:X3V1101 2.7 30.0 1.0
H4 A:X3V1101 2.8 37.0 1.0
H10 A:X3V1101 2.8 36.0 1.0
N4 A:X3V1101 2.9 30.8 1.0
HB3 A:LEU206 3.0 35.0 1.0
HZ2 A:LYS93 3.2 42.8 1.0
HZ3 A:LYS93 3.2 42.8 1.0
HD12 A:ILE124 3.3 41.0 1.0
HD2 A:LYS93 3.3 39.3 1.0
HD3 A:LYS93 3.4 39.3 1.0
O A:HOH1209 3.5 28.7 1.0
NZ A:LYS93 3.6 35.7 1.0
HD12 A:LEU206 3.6 39.9 1.0
HD13 A:ILE124 3.6 41.0 1.0
HD23 A:LEU206 3.7 42.6 1.0
HD11 A:ILE124 3.7 41.0 1.0
CD1 A:ILE124 3.7 34.2 1.0
CD A:LYS93 3.8 32.8 1.0
C10 A:X3V1101 3.9 30.0 1.0
CB A:LEU206 4.0 29.1 1.0
O A:LEU206 4.0 29.6 1.0
C12 A:X3V1101 4.0 30.2 1.0
C5 A:X3V1101 4.1 30.0 1.0
HZ1 A:LYS93 4.3 42.8 1.0
HB2 A:LEU206 4.3 35.0 1.0
CE A:LYS93 4.4 39.8 1.0
C11 A:X3V1101 4.5 31.0 1.0
CD1 A:LEU206 4.5 33.3 1.0
CG A:LEU206 4.5 30.4 1.0
CD2 A:LEU206 4.5 35.5 1.0
H3 A:X3V1101 4.5 34.8 1.0
H7 A:X3V1101 4.7 36.0 1.0
HB2 A:LYS93 4.7 39.3 1.0
H9 A:X3V1101 4.7 36.3 1.0
C A:LEU206 4.8 32.0 1.0
N3 A:X3V1101 4.8 29.0 1.0
HD11 A:LEU144 4.8 35.8 1.0
CA A:LEU206 4.8 26.5 1.0
HA A:LEU206 4.8 31.8 1.0
O1 A:X3V1101 4.9 27.5 1.0
SD A:MET146 4.9 32.6 1.0
HB3 A:LYS93 5.0 39.3 1.0
HE2 A:LYS93 5.0 47.8 1.0
HE3 A:LYS93 5.0 47.8 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: Mon Jul 29 23:43:15 2024

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