Fluorine in PDB 8uho: Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365096A

All present enzymatic activity of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365096A:
3.4.22.69;

The structure of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365096A, PDB code: 8uho 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)	41.02 / 2.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.724, 100.404, 103.116, 90, 90, 90
R / Rfree (%)	18.4 / 21.7

The binding sites of Fluorine atom in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365096A (pdb code 8uho). 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 GSK4365096A, PDB code: 8uho:
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 GSK4365096A


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 GSK4365096A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:55.5 occ:1.00 F15 A:WTE401 0.0 55.5 1.0 C14 A:WTE401 1.4 46.1 1.0 HD22 A:ASN142 1.6 49.1 1.0 ND2 A:ASN142 2.3 40.9 1.0 C13 A:WTE401 2.4 43.7 1.0 C16 A:WTE401 2.4 45.5 1.0 H131 A:WTE401 2.6 52.6 1.0 H161 A:WTE401 2.6 54.6 1.0 HD21 A:ASN142 2.7 49.1 1.0 CG A:ASN142 3.0 38.1 1.0 OD1 A:ASN142 3.2 48.4 1.0 C12 A:WTE401 3.7 40.3 1.0 C17 A:WTE401 3.7 42.2 1.0 H351 A:WTE401 3.8 32.0 1.0 C11 A:WTE401 4.1 35.6 1.0 CB A:ASN142 4.3 32.5 1.0 H121 A:WTE401 4.4 48.5 1.0 H171 A:WTE401 4.4 50.8 1.0 HB3 A:ASN142 4.4 39.1 1.0 H352 A:WTE401 4.5 32.0 1.0 C35 A:WTE401 4.5 26.6 1.0 HA A:ASN142 4.6 35.4 1.0 O A:HOH565 4.7 31.5 1.0 O30 A:WTE401 4.7 22.5 1.0 H362 A:WTE401 4.8 33.4 1.0 O A:HOH512 4.8 35.5 1.0 H361 A:WTE401 4.9 33.4 1.0 O A:HOH538 4.9 39.1 1.0 C36 A:WTE401 5.0 27.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365096A


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 GSK4365096A within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:70.7 occ:1.00 F15 B:WTE401 0.0 70.7 1.0 C14 B:WTE401 1.4 63.3 1.0 C13 B:WTE401 2.4 63.5 1.0 C16 B:WTE401 2.4 63.1 1.0 H131 B:WTE401 2.6 76.2 1.0 H161 B:WTE401 2.6 75.8 1.0 HB2 B:ASN142 3.2 54.2 1.0 OD1 B:ASN142 3.6 60.5 1.0 C12 B:WTE401 3.7 60.2 1.0 C17 B:WTE401 3.7 60.8 1.0 H351 B:WTE401 3.9 50.8 1.0 CB B:ASN142 4.0 45.1 1.0 C11 B:WTE401 4.2 58.9 1.0 CG B:ASN142 4.2 55.9 1.0 O B:HOH565 4.3 41.3 1.0 H121 B:WTE401 4.4 72.3 1.0 H171 B:WTE401 4.4 73.0 1.0 HB3 B:ASN142 4.6 54.2 1.0 HA B:ASN142 4.7 43.0 1.0 H B:ASN142 4.7 43.4 1.0 C35 B:WTE401 4.8 42.2 1.0 CA B:ASN142 4.9 35.8 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