Chlorine in PDB 7gfd: 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 Try-Uni-2EDDB1FF-8 (Mpro-X11641)

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 Try-Uni-2EDDB1FF-8 (Mpro-X11641)

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 Try-Uni-2EDDB1FF-8 (Mpro-X11641):
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 Try-Uni-2EDDB1FF-8 (Mpro-X11641), PDB code: 7gfd 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)*	55.43 / 1.85
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	113.445, 53.26, 44.971, 90, 102.24, 90
*R / R_free (%)*	18.4 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine 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 Try-Uni-2EDDB1FF-8 (Mpro-X11641) (pdb code 7gfd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine 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 Try-Uni-2EDDB1FF-8 (Mpro-X11641), PDB code: 7gfd:

Chlorine binding site 1 out of 1 in 7gfd

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Chlorine Binding Sites List in 7gfd

Chlorine 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 Try-Uni-2EDDB1FF-8 (Mpro-X11641)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Try-Uni-2EDDB1FF-8 (Mpro-X11641) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl404 b:69.3 occ:0.74	CL	A:O8L404	0.0	69.3	0.7
	C11	A:O8L404	1.7	69.1	0.7
	C10	A:O8L404	2.7	68.8	0.7
	C12	A:O8L404	2.7	69.2	0.7
	CB	A:ASP187	3.2	37.1	1.0
	CA	A:ASP187	3.2	37.2	1.0
	ND1	A:HIS41	3.4	38.0	1.0
	CE	A:MET49	3.5	61.6	1.0
	C	A:ASP187	3.5	38.7	1.0
	O	A:ASP187	3.9	38.0	1.0
	SD	A:MET165	3.9	55.6	1.0
	O	A:HIS164	3.9	33.0	1.0
	CG	A:HIS41	4.0	35.9	1.0
	C13	A:O8L404	4.0	69.2	0.7
	C9	A:O8L404	4.0	68.5	0.7
	CE1	A:HIS41	4.0	38.2	1.0
	N	A:ARG188	4.1	40.5	1.0
	CB	A:MET165	4.1	36.6	1.0
	CB	A:HIS41	4.2	33.4	1.0
	O	A:HOH565	4.4	30.3	1.0
	C17	A:O8L404	4.5	68.8	0.7
	CG	A:ASP187	4.6	37.7	1.0
	CG	A:MET165	4.6	40.6	1.0
	N	A:ASP187	4.6	37.1	1.0
	C	A:HIS164	4.6	32.8	1.0
	SD	A:MET49	4.7	64.9	1.0
	OH	A:TYR54	4.7	39.7	1.0
	CD2	A:HIS41	4.7	37.3	1.0
	NE2	A:HIS41	4.8	38.4	1.0
	CB	A:HIS164	4.8	29.8	1.0
	O	A:VAL186	5.0	38.0	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: Sun Jul 13 01:24:31 2025

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