Fluorine in PDB 7ofa: KEAP1 Kelch Domain Bound to A Small Molecule Fragment

The structure of KEAP1 Kelch Domain Bound to A Small Molecule Fragment, PDB code: 7ofa was solved by D.Narayanan, A.Bach, M.Gajhede, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.75 / 2.22
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	103.505, 103.505, 55.746, 90, 90, 120
R / Rfree (%)	20.9 / 24.2

The structure of KEAP1 Kelch Domain Bound to A Small Molecule Fragment also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the KEAP1 Kelch Domain Bound to A Small Molecule Fragment (pdb code 7ofa). 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 Kelch Domain Bound to A Small Molecule Fragment, PDB code: 7ofa:

Fluorine binding site 1 out of 1 in the KEAP1 Kelch Domain Bound to A Small Molecule Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of KEAP1 Kelch Domain Bound to A Small Molecule Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:38.4 occ:1.00 F1 A:VBT701 0.0 38.4 1.0 C4 A:VBT701 1.3 40.9 0.6 C3 A:VBT701 2.4 42.3 1.0 C5 A:VBT701 2.4 39.5 0.9 HB2 A:ALA556 2.5 42.7 1.0 H1 A:VBT701 2.6 50.9 1.0 HB2 A:SER555 2.7 51.8 1.0 HA3 A:GLY509 2.8 45.5 1.0 H A:ALA556 2.9 43.0 1.0 CL2 A:VBT701 3.0 65.0 0.7 N A:ALA556 3.2 35.7 1.0 HG A:SER555 3.2 55.7 1.0 H21 A:DMS702 3.2 67.1 1.0 CB A:ALA556 3.4 35.5 1.0 CB A:SER555 3.5 43.1 1.0 HA A:ALA556 3.6 44.5 1.0 N1 A:VBT701 3.6 39.3 1.0 CA A:ALA556 3.6 36.9 1.0 OG A:SER555 3.6 46.3 1.0 C2 A:VBT701 3.6 43.0 1.0 CA A:GLY509 3.7 37.8 1.0 HB3 A:ALA556 3.8 42.7 1.0 C A:SER555 3.9 37.9 1.0 O A:SER508 4.0 42.5 1.0 C6 A:VBT701 4.0 41.5 1.0 C2 A:DMS702 4.0 55.8 1.0 HA2 A:GLY509 4.1 45.5 1.0 HB1 A:ALA556 4.1 42.7 1.0 H23 A:DMS702 4.1 67.1 1.0 O A:GLY509 4.2 35.4 1.0 HB3 A:SER555 4.2 51.8 1.0 CA A:SER555 4.3 36.8 1.0 HB2 A:TYR525 4.4 55.7 1.0 C A:GLY509 4.4 29.8 1.0 N A:GLY509 4.5 34.3 1.0 HA A:SER555 4.5 44.3 1.0 C A:SER508 4.6 34.6 1.0 HB3 A:TYR525 4.6 55.7 1.0 S A:DMS702 4.6 76.9 1.0 O A:SER555 4.6 36.9 1.0 O A:DMS702 4.8 67.2 1.0 C1 A:VBT701 4.9 47.6 0.5 H22 A:DMS702 4.9 67.1 1.0 CB A:TYR525 5.0 46.3 1.0

D.Narayanan, K.T.Tran, J.S.Pallesen, S.M.O.Solbak, Y.Qin, E.Mukminova, M.Luchini, K.O.Vasilyeva, D.Gonzalez Chichon, G.Goutsiou, C.Poulsen, N.Haapanen, G.M.Popowicz, M.Sattler, D.Olagnier, M.Gajhede, A.Bach. Development of Noncovalent Small-Molecule KEAP1-NRF2 Inhibitors By Fragment-Based Drug Discovery. J.Med.Chem. V. 65 14481 2022.
ISSN: ISSN 0022-2623
PubMed: 36263945
DOI: 10.1021/ACS.JMEDCHEM.2C00830