Chlorine in PDB 7p51: Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01

Enzymatic activity of Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01

All present enzymatic activity of Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01, PDB code: 7p51 was solved by X.Hanoulle, D.Moschidi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	48.44 / 1.47
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	115.17, 53.56, 44.88, 90, 101.24, 90
*R / R_free (%)*	18.1 / 21.6

Other elements in 7p51:

The structure of Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01 (pdb code 7p51). 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 Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01, PDB code: 7p51:

Chlorine binding site 1 out of 1 in 7p51

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Chlorine Binding Sites List in 7p51

Chlorine binding site 1 out of 1 in the Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Sars-Cov-2 Main Protease Complexed with Fragment F01 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl403 b:30.0 occ:0.80	CL1	A:5P9403	0.0	30.0	0.8
	C8	A:5P9403	1.7	30.0	0.8
	HE2	A:MET49	2.5	66.5	1.0
	C7	A:5P9403	2.7	30.0	0.8
	H6	A:5P9403	2.8	30.0	0.8
	C9	A:5P9403	2.8	30.0	1.0
	HE1	A:MET49	2.9	66.5	1.0
	H7	A:5P9403	2.9	30.0	1.0
	CE	A:MET49	2.9	66.5	1.0
	SD	A:MET49	3.1	62.5	1.0
	O	A:ASP187	3.4	17.3	1.0
	O	A:HOH707	3.5	50.0	1.0
	HA	A:ARG188	3.5	21.8	1.0
	C	A:ASP187	3.6	16.6	1.0
	HB3	A:MET49	3.6	42.3	1.0
	HB2	A:ASP187	3.6	16.6	1.0
	HB2	A:HIS41	3.7	17.9	1.0
	HH	A:TYR54	3.7	17.2	0.0
	HE3	A:MET49	3.9	66.5	1.0
	N	A:ARG188	3.9	20.0	1.0
	HB3	A:HIS41	3.9	17.9	1.0
	OH	A:TYR54	3.9	17.2	1.0
	C6	A:5P9403	3.9	30.0	1.0
	CA	A:ARG188	4.0	21.8	1.0
	N2	A:5P9403	4.0	30.0	1.0
	H	A:GLN189	4.1	23.3	1.0
	HA	A:MET49	4.1	35.4	1.0
	HA	A:ASP187	4.1	17.6	1.0
	CB	A:HIS41	4.2	17.9	1.0
	C	A:ARG188	4.2	23.9	1.0
	HD2	A:HIS41	4.2	18.8	1.0
	N	A:GLN189	4.2	23.3	1.0
	CG	A:HIS41	4.3	18.3	1.0
	CD2	A:HIS41	4.3	18.8	1.0
	CA	A:ASP187	4.3	17.6	1.0
	CB	A:MET49	4.3	42.3	1.0
	H	A:ARG188	4.4	20.0	1.0
	HB2	A:GLN189	4.4	32.7	1.0
	CG	A:MET49	4.4	50.0	1.0
	CB	A:ASP187	4.4	16.6	1.0
	C5	A:5P9403	4.5	30.0	1.0
	HG3	A:PRO52	4.5	28.2	1.0
	O	A:MET49	4.5	22.5	1.0
	HG	A:CYS44	4.5	26.6	0.0
	CA	A:MET49	4.7	35.4	1.0
	H5	A:5P9403	4.7	30.0	1.0
	HE3	A:MET165	4.7	42.3	0.7
	O	A:HOH686	4.8	50.0	1.0
	O	A:ARG188	4.8	22.1	1.0
	HG3	A:MET49	4.9	50.0	1.0
	HB3	A:ASP187	4.9	16.6	1.0
	ND1	A:HIS41	4.9	20.0	1.0
	NE2	A:HIS41	5.0	21.6	1.0

Reference:

F.X.Cantrelle, E.Boll, L.Brier, D.Moschidi, S.Belouzard, V.Landry, F.Leroux, F.Dewitte, I.Landrieu, J.Dubuisson, B.Deprez, J.Charton, X.Hanoulle. uc(Nmr) Spectroscopy of the Main Protease of Sars-Cov-2 and Fragment-Based Screening Identify Three Protein Hotspots and An Antiviral Fragment. Angew.Chem.Int.Ed.Engl. 2021.
ISSN: ESSN 1521-3773
PubMed: 34570415
DOI: 10.1002/ANIE.202109965

Page generated: Sun Jul 13 05:34:07 2025

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