Fluorine in PDB 6cq4: TBK1 in Complex with Cyclohexyl Analog of Amlexanox

All present enzymatic activity of TBK1 in Complex with Cyclohexyl Analog of Amlexanox:
2.7.11.1;

The structure of TBK1 in Complex with Cyclohexyl Analog of Amlexanox, PDB code: 6cq4 was solved by T.S.Beyett, J.J.G.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.98 / 3.20
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	134.604, 134.604, 84.505, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 27.2

The binding sites of Fluorine atom in the TBK1 in Complex with Cyclohexyl Analog of Amlexanox (pdb code 6cq4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the TBK1 in Complex with Cyclohexyl Analog of Amlexanox, PDB code: 6cq4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the TBK1 in Complex with Cyclohexyl Analog of Amlexanox


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of TBK1 in Complex with Cyclohexyl Analog of Amlexanox within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:0.7 occ:1.00 F14 A:F8P801 0.0 0.7 1.0 C13 A:F8P801 1.4 0.4 1.0 F15 A:F8P801 2.1 0.8 1.0 C16 A:F8P801 2.4 0.6 1.0 C12 A:F8P801 2.4 0.7 1.0 C17 A:F8P801 3.1 0.9 1.0 C10 A:F8P801 3.1 95.7 1.0 C11 A:F8P801 3.2 0.1 1.0 C09 A:F8P801 4.6 82.6 1.0

Fluorine binding site 2 out of 2 in the TBK1 in Complex with Cyclohexyl Analog of Amlexanox


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of TBK1 in Complex with Cyclohexyl Analog of Amlexanox within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:0.8 occ:1.00 F15 A:F8P801 0.0 0.8 1.0 C13 A:F8P801 1.4 0.4 1.0 F14 A:F8P801 2.1 0.7 1.0 C16 A:F8P801 2.4 0.6 1.0 C12 A:F8P801 2.4 0.7 1.0 C17 A:F8P801 3.8 0.9 1.0 C11 A:F8P801 3.8 0.1 1.0 C10 A:F8P801 4.2 95.7 1.0 CE A:LYS567 4.9 0.3 1.0

T.S.Beyett, X.Gan, S.M.Reilly, A.V.Gomez, L.Chang, J.J.G.Tesmer, A.R.Saltiel, H.D.Showalter. Design, Synthesis, and Biological Activity of Substituted 2-Amino-5-Oxo-5H-Chromeno[2,3-B]Pyridine-3-Carboxylic Acid Derivatives As Inhibitors of the Inflammatory Kinases TBK1 and Ikk Epsilon For the Treatment of Obesity. Bioorg. Med. Chem. V. 26 5443 2018.
ISSN: ESSN 1464-3391
PubMed: 30270002
DOI: 10.1016/J.BMC.2018.09.020