Chlorine in PDB 7gne: 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 Mik-Ena-5D9157E9-6 (Mpro-P2605)

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 Mik-Ena-5D9157E9-6 (Mpro-P2605)

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 Mik-Ena-5D9157E9-6 (Mpro-P2605):
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 Mik-Ena-5D9157E9-6 (Mpro-P2605), PDB code: 7gne 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)*	72.39 / 1.74
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	67.864, 100.3, 104.592, 90, 90, 90
*R / R_free (%)*	21.7 / 25.1

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 Mik-Ena-5D9157E9-6 (Mpro-P2605) (pdb code 7gne). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where 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 Mik-Ena-5D9157E9-6 (Mpro-P2605), PDB code: 7gne:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7gne

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Chlorine Binding Sites List in 7gne

Chlorine binding site 1 out of 3 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 Mik-Ena-5D9157E9-6 (Mpro-P2605)

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 Mik-Ena-5D9157E9-6 (Mpro-P2605) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl406 b:25.4 occ:1.00	N	A:GLN107	3.2	21.6	1.0
	NE2	A:GLN110	3.3	25.9	1.0
	CA	A:ILE106	3.7	20.9	1.0
	CG	A:GLN110	3.9	23.2	1.0
	CB	A:GLN110	3.9	21.6	1.0
	CB	A:ILE106	3.9	20.2	1.0
	C	A:ILE106	3.9	21.7	1.0
	CB	A:GLN107	4.0	24.2	1.0
	CD	A:GLN110	4.0	25.5	1.0
	CG	A:GLN107	4.1	27.7	1.0
	CA	A:GLN107	4.2	22.7	1.0
	CG2	A:ILE106	4.2	19.8	1.0
	O	A:GLN107	4.5	23.1	1.0
	O	A:ARG105	4.8	21.5	1.0
	C	A:GLN107	4.9	23.4	1.0
	O	A:HOH673	4.9	25.7	1.0
	N	A:ILE106	5.0	20.9	1.0

Chlorine binding site 2 out of 3 in 7gne

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Chlorine Binding Sites List in 7gne

Chlorine binding site 2 out of 3 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 Mik-Ena-5D9157E9-6 (Mpro-P2605)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 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 Mik-Ena-5D9157E9-6 (Mpro-P2605) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl407 b:36.7 occ:0.68	CL	A:RWO407	0.0	36.7	0.7
	C6	A:RWO407	1.7	34.8	0.7
	C7	A:RWO407	2.7	33.8	0.7
	C5	A:RWO407	2.7	33.9	0.7
	CG	A:GLN189	3.3	52.5	1.0
	O	A:HOH660	3.9	54.5	1.0
	C4	A:RWO407	4.0	33.1	0.7
	C8	A:RWO407	4.0	32.5	0.7
	CA	A:GLN189	4.2	44.7	1.0
	CB	A:GLN189	4.2	47.0	1.0
	CD	A:GLN189	4.4	59.0	1.0
	O	A:HOH650	4.5	41.3	1.0
	C3	A:RWO407	4.5	32.4	0.7
	O	A:HOH634	4.6	44.1	1.0
	O	A:GLU166	4.6	32.7	1.0
	NE2	A:GLN189	4.7	60.4	1.0
	O2	A:RWO407	4.9	30.6	0.7
	C	A:GLN189	5.0	47.3	1.0

Chlorine binding site 3 out of 3 in 7gne

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Chlorine Binding Sites List in 7gne

Chlorine binding site 3 out of 3 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 Mik-Ena-5D9157E9-6 (Mpro-P2605)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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 Mik-Ena-5D9157E9-6 (Mpro-P2605) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl405 b:36.7 occ:0.68	CL	B:RWO405	0.0	36.7	0.7
	C6	B:RWO405	1.7	35.3	0.7
	C5	B:RWO405	2.7	34.8	0.7
	C7	B:RWO405	2.7	34.5	0.7
	NE2	B:GLN189	3.1	63.2	1.0
	O	B:HOH502	3.4	53.0	1.0
	CD	B:GLN189	3.7	61.8	1.0
	CG	B:GLN189	3.8	54.3	1.0
	C4	B:RWO405	4.0	34.3	0.7
	C8	B:RWO405	4.0	33.7	0.7
	O	B:HOH622	4.2	43.0	1.0
	CA	B:GLN189	4.2	45.6	1.0
	C3	B:RWO405	4.5	33.9	0.7
	CB	B:GLN189	4.6	48.5	1.0
	OE1	B:GLN189	4.7	63.8	1.0
	O	B:ARG188	4.9	40.7	1.0
	N	B:THR190	4.9	46.5	1.0
	O	B:THR190	4.9	46.8	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: Sun Jul 13 02:00:41 2025

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