Fluorine in PDB 8ixs: Methyl and Fluorine Effects in Novel Orally Bioavailable KEAP1/NRF2 Ppi Inhibitor For Treatment of Chronic Kidney Disease

The structure of Methyl and Fluorine Effects in Novel Orally Bioavailable KEAP1/NRF2 Ppi Inhibitor For Treatment of Chronic Kidney Disease, PDB code: 8ixs was solved by A.Nomura, K.Yamaguchi, T.Adachi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.71 / 1.48
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	103.589, 103.589, 55.19, 90, 90, 120
R / Rfree (%)	16.4 / 19.1

The binding sites of Fluorine atom in the Methyl and Fluorine Effects in Novel Orally Bioavailable KEAP1/NRF2 Ppi Inhibitor For Treatment of Chronic Kidney Disease (pdb code 8ixs). 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 Methyl and Fluorine Effects in Novel Orally Bioavailable KEAP1/NRF2 Ppi Inhibitor For Treatment of Chronic Kidney Disease, PDB code: 8ixs:

Fluorine binding site 1 out of 1 in the Methyl and Fluorine Effects in Novel Orally Bioavailable KEAP1/NRF2 Ppi Inhibitor For Treatment of Chronic Kidney Disease


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Methyl and Fluorine Effects in Novel Orally Bioavailable KEAP1/NRF2 Ppi Inhibitor For Treatment of Chronic Kidney Disease within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:39.5 occ:1.00 F22 A:T6I701 0.0 39.5 1.0 C11 A:T6I701 1.4 22.5 1.0 C10 A:T6I701 2.4 24.3 1.0 C5 A:T6I701 2.4 20.0 1.0 OG A:SER555 2.5 18.0 0.2 O9 A:T6I701 2.8 21.0 1.0 NE2 A:GLN530 2.9 31.6 1.0 C16 A:T6I701 3.2 22.4 1.0 CG A:TYR525 3.3 18.9 1.0 C7 A:T6I701 3.3 29.7 1.0 CB A:TYR525 3.4 15.2 1.0 CB A:SER555 3.4 16.5 0.2 CD1 A:TYR525 3.4 19.7 1.0 CB A:SER555 3.4 16.6 0.8 N4 A:T6I701 3.6 18.8 1.0 OG A:SER555 3.6 15.8 0.8 CG A:GLN530 3.6 18.7 1.0 CD A:GLN530 3.7 25.1 1.0 CD2 A:TYR525 3.9 21.4 1.0 CE1 A:TYR525 4.2 23.2 1.0 C14 A:T6I701 4.4 24.8 1.0 CE2 A:TYR525 4.5 23.3 1.0 C23 A:T6I701 4.6 25.3 1.0 CZ A:TYR525 4.6 23.3 1.0 CA A:TYR525 4.7 14.8 1.0 CD2 A:TYR572 4.7 26.2 1.0 CA A:SER555 4.8 14.7 0.2 CA A:SER555 4.8 14.6 0.8 C2 A:T6I701 4.9 17.1 1.0 OE1 A:GLN530 4.9 25.9 1.0 O A:HOH973 4.9 31.1 1.0 O A:TYR572 4.9 18.2 1.0

K.Otake, M.Ubukata, N.Nagahashi, N.Ogawa, Y.Hantani, R.Hantani, T.Adachi, A.Nomura, K.Yamaguchi, M.Maekawa, H.Mamada, T.Motomura, M.Sato, K.Harada. Methyl and Fluorine Effects in Novel Orally Bioavailable KEAP1-NRF2 Ppi Inhibitor. Acs Med.Chem.Lett. V. 14 658 2023.
ISSN: ISSN 1948-5875
PubMed: 37197451
DOI: 10.1021/ACSMEDCHEMLETT.3C00067