Fluorine in PDB 8uld: Sara Cov-2 3C-Like Protease in Complex with GSK3487016A

The structure of Sara Cov-2 3C-Like Protease in Complex with GSK3487016A, PDB code: 8uld was solved by S.P.Williams, N.O.Concha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.56 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	108.835, 81.918, 53.786, 90, 104.29, 90
R / Rfree (%)	21.5 / 24.4

The binding sites of Fluorine atom in the Sara Cov-2 3C-Like Protease in Complex with GSK3487016A (pdb code 8uld). 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 Sara Cov-2 3C-Like Protease in Complex with GSK3487016A, PDB code: 8uld:

Fluorine binding site 1 out of 1 in the Sara Cov-2 3C-Like Protease in Complex with GSK3487016A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sara Cov-2 3C-Like Protease in Complex with GSK3487016A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:78.9 occ:1.00 F15 A:WYR401 0.0 78.9 1.0 C14 A:WYR401 1.4 76.2 1.0 C16 A:WYR401 2.4 75.4 1.0 C13 A:WYR401 2.4 75.1 1.0 C17 A:WYR401 3.7 75.0 1.0 C12 A:WYR401 3.7 74.6 1.0 C11 A:WYR401 4.2 72.5 1.0

L.S.Barton, J.F.Callahan, J.Cantizani, N.O.Concha, I.Cotillo Torrejon, N.C.Goodwin, A.Joshi-Pangu, T.J.Kiesow, J.J.Mcatee, M.Mellinger, C.J.Nixon, L.Padron-Barthe, J.R.Patterson, N.D.Pearson, J.J.Pouliot, A.R.Rendina, A.Buitrago Santanilla, J.L.Schneck, O.Sanz, R.K.Thalji, P.Ward, S.P.Williams, B.W.King. Exploration of the P1 Residue in 3CL Protease Inhibitors Leading to the Discovery of A 2-Tetrahydrofuran P1 Replacement. Bioorg.Med.Chem. V. 100 17618 2024.
ISSN: ESSN 1464-3391
PubMed: 38309201
DOI: 10.1016/J.BMC.2024.117618