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Fluorine in PDB 7gb3: Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172)

Enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172)

All present enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172):
3.4.22.69;

Protein crystallography data

The structure of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172), PDB code: 7gb3 was solved by D.Fearon, A.Aimon, J.C.Aschenbrenner, B.H.Balcomb, F.K.R.Bertram, J.Brandao-Neto, A.Dias, A.Douangamath, L.Dunnett, A.S.Godoy, T.J.Gorrie-Stone, L.Koekemoer, T.Krojer, R.M.Lithgo, P.Lukacik, P.G.Marples, H.Mikolajek, E.Nelson, C.D.Owen, A.J.Powell, V.L.Rangel, R.Skyner, C.M.Strain-Damerell, W.Thompson, C.W.E.Tomlinson, C.Wild, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.00 / 1.38
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.809, 52.778, 44.402, 90, 102.82, 90
R / Rfree (%) 16.6 / 20.6

Other elements in 7gb3:

The structure of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172) (pdb code 7gb3). 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 Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172), PDB code: 7gb3:

Fluorine binding site 1 out of 1 in 7gb3

Go back to Fluorine Binding Sites List in 7gb3
Fluorine binding site 1 out of 1 in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Dav-Cri-3EDB475E-6 (Mpro-X10172) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F406

b:19.9
occ:0.56
F A:KNU406 0.0 19.9 0.6
C6 A:KNU406 1.4 19.1 0.6
C7 A:KNU406 2.3 19.0 0.6
C5 A:KNU406 2.3 18.9 0.6
C1 A:DMS405 3.0 17.6 0.6
CA A:GLN189 3.1 23.0 1.0
N A:GLN189 3.2 22.4 1.0
CB A:GLN189 3.2 25.2 1.0
C A:ARG188 3.5 21.1 1.0
C4 A:KNU406 3.6 18.7 0.6
C2 A:KNU406 3.6 18.9 0.6
O A:ARG188 3.6 21.7 1.0
S A:DMS405 3.9 17.7 0.6
CG A:GLN189 3.9 28.0 1.0
C3 A:KNU406 4.1 18.9 0.6
CE A:MET49 4.1 27.1 1.0
OE1 A:GLN189 4.4 33.1 1.0
CA A:ARG188 4.5 20.2 1.0
C A:GLN189 4.5 23.0 1.0
CD A:GLN189 4.6 29.8 1.0
CB A:MET49 4.6 26.4 1.0
O A:HOH592 4.7 23.4 1.0
N A:ARG188 4.7 18.8 1.0
CG A:MET49 4.9 27.2 1.0
C1 A:KNU406 4.9 19.1 0.6
O A:MET49 4.9 24.0 1.0
O A:DMS405 4.9 17.9 0.6
N A:THR190 5.0 22.8 1.0

Reference:

M.L.Boby, D.Fearon, M.Ferla, M.Filep, L.Koekemoer, M.C.Robinson, The Covid Moonshot Consortium, J.D.Chodera, A.A.Lee, N.London, A.Von Delft, F.Von Delft. Open Science Discovery of Potent Noncovalent Sars-Cov-2 Main Protease Inhibitors Science 2023.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ABO7201
Page generated: Tue Jul 15 20:09:06 2025

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