Chlorine in PDB 7gfk: 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-044491D2-1 (Mpro-X11764)

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-044491D2-1 (Mpro-X11764)

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-044491D2-1 (Mpro-X11764):
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-044491D2-1 (Mpro-X11764), PDB code: 7gfk 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 / 1.50
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	112.723, 52.945, 44.953, 90, 102.6, 90
*R / R_free (%)*	19.1 / 21.7

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 Mat-Pos-044491D2-1 (Mpro-X11764) (pdb code 7gfk). 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 Mat-Pos-044491D2-1 (Mpro-X11764), PDB code: 7gfk:

Chlorine binding site 1 out of 1 in 7gfk

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Chlorine Binding Sites List in 7gfk

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 Mat-Pos-044491D2-1 (Mpro-X11764)

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 Mat-Pos-044491D2-1 (Mpro-X11764) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl404 b:38.3 occ:0.78	CL	A:ODX404	0.0	38.3	0.8
	C10	A:ODX404	1.7	36.4	0.8
	C9	A:ODX404	2.7	34.8	0.8
	C11	A:ODX404	2.7	35.9	0.8
	C	A:ARG188	3.2	28.8	1.0
	O	A:ARG188	3.3	28.9	1.0
	N	A:GLN189	3.5	29.9	1.0
	N	A:ARG188	3.5	24.8	1.0
	CE	A:MET49	3.5	29.8	1.0
	CA	A:ARG188	3.7	27.4	1.0
	SD	A:MET165	3.8	36.9	1.0
	CA	A:GLN189	3.9	31.2	1.0
	C	A:ASP187	3.9	23.6	1.0
	C8	A:ODX404	4.0	33.0	0.8
	C12	A:ODX404	4.0	35.6	0.8
	CG	A:MET165	4.1	31.2	1.0
	CB	A:GLN189	4.4	32.3	1.0
	CA	A:ASP187	4.5	22.2	1.0
	O	A:ASP187	4.5	23.7	1.0
	C18	A:ODX404	4.5	34.4	0.8
	O	A:HOH588	4.6	48.7	1.0
	O	A:VAL186	4.9	24.0	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 01:24:58 2025

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