Fluorine in PDB 6t7z: KEAP1 in Complex with Compound 44

The structure of KEAP1 in Complex with Compound 44, PDB code: 6t7z was solved by S.Colarusso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.08 / 2.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.153, 75.153, 114.510, 90.00, 90.00, 120.00
R / Rfree (%)	22.2 / 25.7

The binding sites of Fluorine atom in the KEAP1 in Complex with Compound 44 (pdb code 6t7z). 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 KEAP1 in Complex with Compound 44, PDB code: 6t7z:

Fluorine binding site 1 out of 1 in the KEAP1 in Complex with Compound 44


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of KEAP1 in Complex with Compound 44 within 5.0Å range: probe atom residue distance (Å) B Occ B:F4 b:43.9 occ:1.00 FGX B:4FB4 0.0 43.9 1.0 CGX B:4FB4 1.4 41.5 1.0 CDX B:4FB4 2.4 41.2 1.0 CBX B:4FB4 2.4 42.8 1.0 CA B:4FB4 3.0 44.8 1.0 N B:4FB4 3.1 39.4 1.0 NH2 A:ARG483 3.1 53.4 1.0 N B:GLU5 3.3 40.2 1.0 C B:4FB4 3.3 43.9 1.0 CE2 A:TYR525 3.6 46.0 1.0 CG B:GLU5 3.6 43.1 1.0 O B:HOH102 3.7 44.6 1.0 CD2 A:TYR525 4.0 38.3 1.0 O A:HOH821 4.1 56.7 1.0 CZ A:TYR525 4.1 45.0 1.0 CZ A:ARG483 4.2 51.1 1.0 OD1 B:ASA3 4.2 44.5 1.0 O B:4FB4 4.2 41.5 1.0 C B:ASA3 4.3 35.4 1.0 OH A:TYR525 4.3 49.0 1.0 CA B:GLU5 4.3 40.6 1.0 OE1 B:GLU5 4.4 48.0 1.0 CB B:GLU5 4.5 42.3 1.0 NE A:ARG483 4.6 53.2 1.0 CD B:GLU5 4.6 40.4 1.0 CG A:TYR525 4.9 41.2 1.0 CE1 A:TYR525 4.9 42.3 1.0 CG B:ASA3 5.0 41.5 1.0

S.Colarusso, D.De Simone, T.Frattarelli, M.Andreini, M.Cerretani, A.Missineo, D.Moretti, S.Tambone, G.Kempf, M.Augustin, S.Steinbacher, I.Munoz-Sanjuan, L.Park, V.Summa, L.Tomei, A.Bresciani, C.Dominguez, L.Toledo-Sherman, E.Bianchi. Optimization of Linear and Cyclic Peptide Inhibitors of KEAP1-NRF2 Protein-Protein Interaction. Bioorg.Med.Chem. V. 28 15738 2020.
ISSN: ESSN 1464-3391
PubMed: 33065433
DOI: 10.1016/J.BMC.2020.115738