Chlorine in PDB 5rh3: Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649)

Enzymatic activity of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649)

All present enzymatic activity of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649):
3.4.22.69;

Protein crystallography data

The structure of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649), PDB code: 5rh3 was solved by D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, 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)*	55.87 / 1.69
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	113.863, 53.714, 44.311, 90.00, 101.11, 90.00
*R / R_free (%)*	18.8 / 23.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649) (pdb code 5rh3). 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 Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649), PDB code: 5rh3:

Chlorine binding site 1 out of 1 in 5rh3

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Chlorine Binding Sites List in 5rh3

Chlorine binding site 1 out of 1 in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z1264525706 (Mpro-X2649) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl1001 b:33.2 occ:0.80	CL	A:UHA1001	0.0	33.2	0.8
	C13	A:UHA1001	1.7	32.9	0.8
	C14	A:UHA1001	2.7	32.5	0.8
	C12	A:UHA1001	2.7	33.2	0.8
	CB	A:ASP187	3.2	23.1	1.0
	ND1	A:HIS41	3.3	29.3	1.0
	CA	A:ASP187	3.5	24.1	1.0
	O	A:HIS164	3.7	22.0	1.0
	CE1	A:HIS41	3.8	30.0	1.0
	CB	A:MET165	3.9	26.4	1.0
	SD	A:MET165	3.9	39.8	1.0
	C11	A:UHA1001	4.0	33.1	0.8
	C9	A:UHA1001	4.0	32.4	0.8
	C	A:ASP187	4.0	25.1	1.0
	O	A:HOH1185	4.0	19.6	1.0
	CG	A:MET165	4.1	30.8	1.0
	CG	A:HIS41	4.1	27.5	1.0
	C	A:HIS164	4.1	21.9	1.0
	CE	A:MET49	4.1	40.5	1.0
	CB	A:HIS164	4.2	20.7	1.0
	C10	A:UHA1001	4.5	32.7	0.8
	N	A:ARG188	4.5	25.9	1.0
	CB	A:HIS41	4.5	25.4	1.0
	O	A:ASP187	4.5	25.2	1.0
	CA	A:MET165	4.5	24.6	1.0
	CG	A:ASP187	4.6	24.0	1.0
	N	A:MET165	4.6	22.6	1.0
	NE2	A:HIS41	4.7	30.2	1.0
	CA	A:HIS164	4.7	20.6	1.0
	ND1	A:HIS164	4.8	21.9	1.0
	CD2	A:HIS41	4.8	29.0	1.0
	N	A:ASP187	4.9	23.9	1.0
	CZ	A:PHE181	4.9	23.1	1.0
	OD2	A:ASP187	4.9	25.0	1.0
	OH	A:TYR54	5.0	27.2	1.0
	CG	A:HIS164	5.0	21.8	1.0

Reference:

D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, M.A.Walsh, F.Von Delft. Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen To Be Published.

Page generated: Sat Jul 12 08:13:54 2025

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