Fluorine in PDB 7s1n: N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors

Enzymatic activity of N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors

All present enzymatic activity of N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors:
2.7.11.24;

Protein crystallography data

The structure of N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors, PDB code: 7s1n was solved by H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.90 / 2.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.271, 71.138, 107.798, 90, 90, 90
R / Rfree (%) 22.6 / 26.7

Other elements in 7s1n:

The structure of N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors (pdb code 7s1n). 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 N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors, PDB code: 7s1n:

Fluorine binding site 1 out of 1 in 7s1n

Go back to Fluorine Binding Sites List in 7s1n
Fluorine binding site 1 out of 1 in the N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of N-Aromatic-Substituted Indazole Derivatives As Brain Penetrant and Orally Bioavailable JNK3 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:32.4
occ:1.00
 F1 A:86C1101 0.0 32.4 1.0
C13 A:86C1101 1.4 36.6 1.0
C12 A:86C1101 2.3 36.3 1.0
C8 A:86C1101 2.4 35.8 1.0
H6 A:86C1101 2.5 43.9 1.0
H2 A:86C1101 2.7 43.4 1.0
N4 A:86C1101 2.9 36.2 1.0
C7 A:86C1101 2.9 35.9 1.0
C6 A:86C1101 3.1 35.1 1.0
CB A:ALA91 3.4 38.2 1.0
H3 A:86C1101 3.6 43.7 1.0
C9 A:86C1101 3.6 38.5 1.0
C11 A:86C1101 3.6 38.0 1.0
CG1 A:VAL78 3.6 51.2 1.0
C A:ALA91 3.6 34.0 1.0
CB A:LYS93 3.7 37.2 1.0
O A:ALA91 3.7 30.8 1.0
C3 A:86C1101 3.8 36.1 1.0
N A:ILE92 3.9 34.1 1.0
N A:LYS93 3.9 36.4 1.0
C A:ILE92 3.9 37.2 1.0
C10 A:86C1101 4.1 38.1 1.0
CG2 A:VAL78 4.2 54.5 1.0
CA A:ALA91 4.2 35.7 1.0
C5 A:86C1101 4.2 36.1 1.0
CA A:LYS93 4.2 38.3 1.0
CA A:ILE92 4.3 37.6 1.0
H5 A:86C1101 4.3 45.9 1.0
O A:ILE92 4.3 39.2 1.0
CB A:VAL78 4.5 53.3 1.0
CG A:MET146 4.5 35.6 1.0
C2 A:86C1101 4.6 36.7 1.0
O A:LEU144 4.7 33.3 1.0
CD A:LYS93 4.7 41.9 1.0
CG A:LYS93 4.7 43.8 1.0
C4 A:86C1101 4.8 37.5 1.0
N3 A:86C1101 4.8 37.3 1.0
SD A:MET146 4.9 30.8 1.0
H1 A:86C1101 5.0 45.4 1.0

Reference:

Y.Feng, H.Park, J.C.Ryu, S.O.Yoon. N -Aromatic-Substituted Indazole Derivatives As Brain-Penetrant and Orally Bioavailable JNK3 Inhibitors. Acs Med.Chem.Lett. V. 12 1546 2021.
ISSN: ISSN 1948-5875
PubMed: 34676036
DOI: 10.1021/ACSMEDCHEMLETT.1C00334
Page generated: Fri Aug 2 12:46:50 2024

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