Chlorine in PDB 7gi5: 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 Bru-Tha-92256091-17 (Mpro-P0053)

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 Bru-Tha-92256091-17 (Mpro-P0053)

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 Bru-Tha-92256091-17 (Mpro-P0053):
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 Bru-Tha-92256091-17 (Mpro-P0053), PDB code: 7gi5 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)*	56.26 / 2.00
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	67.22, 98.08, 102.81, 90, 90, 90
*R / R_free (%)*	24.9 / 29.4

Other elements in 7gi5:

Fluorine

(F)

1 atom

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 Bru-Tha-92256091-17 (Mpro-P0053) (pdb code 7gi5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 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 Bru-Tha-92256091-17 (Mpro-P0053), PDB code: 7gi5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gi5

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Chlorine Binding Sites List in 7gi5

Chlorine binding site 1 out of 2 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 Bru-Tha-92256091-17 (Mpro-P0053)

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 Bru-Tha-92256091-17 (Mpro-P0053) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl406 b:64.8 occ:1.00	O	A:GLN273	3.7	42.2	1.0
	C	A:GLN273	4.7	41.5	1.0
	O	A:LEU272	4.8	40.5	1.0

Chlorine binding site 2 out of 2 in 7gi5

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Chlorine Binding Sites List in 7gi5

Chlorine binding site 2 out of 2 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 Bru-Tha-92256091-17 (Mpro-P0053)

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 Bru-Tha-92256091-17 (Mpro-P0053) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl407 b:72.2 occ:1.00	O	A:CYS22	3.4	45.5	1.0
	OG1	A:THR25	3.4	49.9	1.0
	O	A:CYS44	3.4	54.8	1.0
	N	A:THR24	4.0	47.7	1.0
	OG1	A:THR24	4.1	51.5	1.0
	CA	A:GLY23	4.2	46.8	1.0
	CB	A:THR25	4.3	48.9	1.0
	N	A:THR25	4.3	48.2	1.0
	C	A:CYS44	4.3	54.1	1.0
	CA	A:THR45	4.3	57.9	1.0
	C	A:CYS22	4.3	45.6	1.0
	CG2	A:THR45	4.6	59.6	1.0
	C	A:GLY23	4.6	47.1	1.0
	O	A:VAL42	4.6	41.9	1.0
	N	A:THR45	4.6	55.9	1.0
	N	A:GLY23	4.7	46.0	1.0
	CA	A:THR24	4.9	48.6	1.0
	CB	A:THR45	4.9	59.3	1.0
	CA	A:THR25	4.9	47.8	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 01:31:26 2025

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