Fluorine in PDB 7gf9: 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 Tat-Ena-80BFD3E5-4 (Mpro-X11590)

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 Tat-Ena-80BFD3E5-4 (Mpro-X11590)

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 Tat-Ena-80BFD3E5-4 (Mpro-X11590):
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 Tat-Ena-80BFD3E5-4 (Mpro-X11590), PDB code: 7gf9 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)*	47.95 / 1.97
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	113.322, 53.191, 44.667, 90, 102.28, 90
*R / R_free (%)*	17.8 / 24

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 Tat-Ena-80BFD3E5-4 (Mpro-X11590) (pdb code 7gf9). 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 Tat-Ena-80BFD3E5-4 (Mpro-X11590), PDB code: 7gf9:

Fluorine binding site 1 out of 1 in 7gf9

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Fluorine Binding Sites List in 7gf9

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 Tat-Ena-80BFD3E5-4 (Mpro-X11590)

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 Tat-Ena-80BFD3E5-4 (Mpro-X11590) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F404 b:44.9 occ:0.75	F	A:O5C404	0.0	44.9	0.8
	C15	A:O5C404	1.4	44.6	0.8
	C16	A:O5C404	2.3	44.0	0.8
	C14	A:O5C404	2.4	44.6	0.8
	O	A:ARG188	3.1	40.9	1.0
	C	A:ARG188	3.2	41.9	1.0
	SD	A:MET165	3.3	52.1	1.0
	N	A:ARG188	3.4	37.8	1.0
	CG	A:MET165	3.5	41.2	1.0
	C17	A:O5C404	3.6	43.8	0.8
	C13	A:O5C404	3.6	44.3	0.8
	CE	A:MET49	3.7	64.8	1.0
	CA	A:ARG188	3.8	40.5	1.0
	N	A:GLN189	3.8	43.7	1.0
	C	A:ASP187	3.9	36.4	1.0
	C12	A:O5C404	4.1	43.9	0.8
	CA	A:GLN189	4.2	46.0	1.0
	CA	A:ASP187	4.3	35.6	1.0
	O	A:ASP187	4.5	35.7	1.0
	O	A:HOH616	4.6	36.2	1.0
	O	A:VAL186	4.8	36.7	1.0
	CB	A:MET165	4.9	36.8	1.0
	OE1	A:GLN189	4.9	60.8	1.0
	CB	A:GLN189	4.9	48.7	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 20:11:13 2025

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