Fluorine in PDB 7glh: 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 Pet-Unk-B38839DC-1 (Mpro-P1981)

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 Pet-Unk-B38839DC-1 (Mpro-P1981)

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 Pet-Unk-B38839DC-1 (Mpro-P1981):
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 Pet-Unk-B38839DC-1 (Mpro-P1981), PDB code: 7glh 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)*	36.32 / 1.91
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	68.151, 100.634, 104.935, 90, 90, 90
*R / R_free (%)*	22.2 / 25.7

Other elements in 7glh:

Chlorine

(Cl)

2 atoms

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 Pet-Unk-B38839DC-1 (Mpro-P1981) (pdb code 7glh). 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 Pet-Unk-B38839DC-1 (Mpro-P1981), PDB code: 7glh:

Fluorine binding site 1 out of 1 in 7glh

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Fluorine Binding Sites List in 7glh

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 Pet-Unk-B38839DC-1 (Mpro-P1981)

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 Pet-Unk-B38839DC-1 (Mpro-P1981) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F407 b:32.9 occ:0.70	F	A:R9E407	0.0	32.9	0.7
	C17	A:R9E407	1.4	32.6	0.7
	C16	A:R9E407	2.3	32.0	0.7
	C1	A:R9E407	2.3	32.6	0.7
	O	A:R9E407	2.6	33.0	0.7
	O	A:HOH616	2.9	39.7	1.0
	O	B:HOH553	3.0	37.2	1.0
	C2	A:R9E407	3.6	32.1	0.7
	C15	A:R9E407	3.6	31.6	0.7
	C	A:R9E407	3.9	33.0	0.7
	C3	A:R9E407	4.1	31.7	0.7
	N	A:ASN142	4.3	35.7	1.0
	O	A:HOH664	4.5	45.2	1.0
	OE2	A:GLU166	4.7	44.3	1.0
	C	A:LEU141	4.8	35.1	1.0
	CB	A:ASN142	4.8	38.5	1.0
	CA	A:LEU141	4.8	35.0	1.0
	C14	A:R9E407	4.8	31.0	0.7
	N	B:SER1	4.9	38.5	1.0
	CA	A:ASN142	4.9	36.3	1.0
	OE1	A:GLU166	5.0	39.5	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: Fri Aug 2 07:40:22 2024

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