Fluorine in PDB 8uia: Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A

All present enzymatic activity of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A:
3.4.22.69;

The structure of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A, PDB code: 8uia was solved by N.O.Concha, S.P.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.90 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.655, 99.263, 103.092, 90, 90, 90
R / Rfree (%)	17.1 / 19.4

The structure of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A (pdb code 8uia). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A, PDB code: 8uia:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:39.9 occ:1.00 F15 A:WTV401 0.0 39.9 1.0 C14 A:WTV401 1.4 31.2 1.0 C13 A:WTV401 2.4 32.4 1.0 C16 A:WTV401 2.4 30.7 1.0 H131 A:WTV401 2.6 39.0 1.0 H161 A:WTV401 2.6 36.9 1.0 H251 A:WTV401 3.2 34.4 1.0 C25 A:WTV401 3.6 28.6 1.0 C12 A:WTV401 3.7 29.9 1.0 C17 A:WTV401 3.7 29.8 1.0 O A:HOH618 3.9 38.8 1.0 O A:HOH726 4.0 40.5 1.0 C11 A:WTV401 4.2 24.2 1.0 C26 A:WTV401 4.2 28.7 1.0 H261 A:WTV401 4.2 34.5 1.0 C24 A:WTV401 4.2 24.1 1.0 H241 A:WTV401 4.3 29.0 1.0 H121 A:WTV401 4.4 35.9 1.0 H171 A:WTV401 4.4 35.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:51.2 occ:1.00 F15 B:WTV401 0.0 51.2 1.0 C14 B:WTV401 1.4 44.7 1.0 C16 B:WTV401 2.4 45.5 1.0 C13 B:WTV401 2.4 44.8 1.0 H161 B:WTV401 2.6 54.6 1.0 H131 B:WTV401 2.6 53.7 1.0 C26 B:WTV401 3.5 39.2 1.0 C17 B:WTV401 3.6 45.1 1.0 C27 B:WTV401 3.6 39.6 1.0 H261 B:WTV401 3.7 47.1 1.0 C12 B:WTV401 3.7 44.9 1.0 H271 B:WTV401 3.8 47.6 1.0 C25 B:WTV401 4.0 43.3 1.0 C11 B:WTV401 4.1 41.6 1.0 C28 B:WTV401 4.2 40.4 1.0 H251 B:WTV401 4.3 52.0 1.0 H171 B:WTV401 4.4 54.2 1.0 H121 B:WTV401 4.4 53.9 1.0 C24 B:WTV401 4.5 40.8 1.0 C23 B:WTV401 4.5 40.7 1.0 CB B:PRO168 4.6 31.4 1.0 H281 B:WTV401 4.6 48.5 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