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Fluorine in PDB 7gc7: 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 Mat-Pos-590AC91E-39 (Mpro-X10525)

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 Mat-Pos-590AC91E-39 (Mpro-X10525)

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 Mat-Pos-590AC91E-39 (Mpro-X10525):
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 Mat-Pos-590AC91E-39 (Mpro-X10525), PDB code: 7gc7 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) 55.05 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 112.96, 52.957, 44.479, 90, 102.92, 90
R / Rfree (%) 17.8 / 21.2

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 Mat-Pos-590AC91E-39 (Mpro-X10525) (pdb code 7gc7). 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 Mat-Pos-590AC91E-39 (Mpro-X10525), PDB code: 7gc7:

Fluorine binding site 1 out of 1 in 7gc7

Go back to Fluorine Binding Sites List in 7gc7
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 Mat-Pos-590AC91E-39 (Mpro-X10525)


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 Mat-Pos-590AC91E-39 (Mpro-X10525) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F405

b:23.9
occ:0.45
 F A:L93405 0.0 23.9 0.5
C17 A:L93405 1.4 23.2 0.5
C18 A:L93405 2.3 22.6 0.5
C16 A:L93405 2.3 22.8 0.5
CB A:ASN142 3.4 30.5 1.0
C15 A:L93405 3.6 22.1 0.5
C19 A:L93405 3.6 22.2 0.5
O A:HOH792 3.7 36.5 1.0
O A:HOH708 3.8 38.5 1.0
CG A:ASN142 4.0 37.6 1.0
C14 A:L93405 4.1 21.8 0.5
CA A:ASN142 4.2 26.9 1.0
O A:HOH752 4.2 41.2 1.0
ND2 A:ASN142 4.3 38.6 1.0
N A:ASN142 4.3 26.2 1.0
OD1 A:ASN142 4.8 41.4 1.0
C11 A:L93405 4.8 22.1 0.5

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: Fri Aug 2 07:34:21 2024

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