Chlorine in PDB 7m91: Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25

Enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25

All present enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25, PDB code: 7m91 was solved by M.G.Deshmukh, J.A.Ippolito, C.H.Zhang, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	48.78 / 1.95
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	97.817, 80.913, 54.546, 90, 116.58, 90
*R / R_free (%)*	19.8 / 23.3

Other elements in 7m91:

The structure of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25 (pdb code 7m91). 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(2019-Ncov) Main Protease in Complex with Compound 25, PDB code: 7m91:

Chlorine binding site 1 out of 1 in 7m91

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Chlorine Binding Sites List in 7m91

Chlorine binding site 1 out of 1 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 25

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(2019-Ncov) Main Protease in Complex with Compound 25 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl401 b:34.1 occ:1.00	CL1	A:YU4401	0.0	34.1	1.0
	C22	A:YU4401	1.8	29.0	1.0
	C21	A:YU4401	2.7	25.6	1.0
	C23	A:YU4401	2.7	21.4	1.0
	H15	A:YU4401	2.8	30.6	1.0
	H16	A:YU4401	2.8	25.6	1.0
	C	A:ASP187	3.4	24.1	1.0
	O	A:ASP187	3.4	25.1	1.0
	CB	A:HIS41	3.6	20.6	1.0
	CG	A:HIS41	3.8	24.2	1.0
	CA	A:ASP187	3.8	22.5	1.0
	CB	A:ASP187	3.8	21.0	1.0
	CD2	A:HIS41	3.8	20.2	1.0
	N	A:ARG188	3.8	22.0	1.0
	CE	A:MET49	3.9	45.7	1.0
	C17	A:YU4401	4.0	29.0	1.0
	OH	A:TYR54	4.0	25.5	1.0
	C15	A:YU4401	4.0	22.8	1.0
	CA	A:ARG188	4.2	33.3	1.0
	SD	A:MET49	4.4	68.2	1.0
	C16	A:YU4401	4.5	24.3	1.0
	SD	A:MET165	4.5	31.0	1.0
	ND1	A:HIS41	4.6	24.2	1.0
	C	A:ARG188	4.6	35.0	1.0
	NE2	A:HIS41	4.7	22.8	1.0
	CG	A:MET165	4.7	23.9	1.0
	CG	A:ASP187	4.9	21.4	1.0
	O	A:HOH535	4.9	18.9	1.0
	O	A:ARG188	5.0	28.3	1.0

Reference:

M.G.Deshmukh, J.A.Ippolito, C.-H.Zhang, E.A.Stone, R.A.Reilly, S.J.Miller, W.L.Jorgensen, K.S.Anderson. Structure-Guided Design of A Perampanel-Derived Pharmacophore Targeting the Sars-Cov-2 Main Protease Structure 2021.
ISSN: ISSN 0969-2126
DOI: 10.1016/J.STR.2021.06.002

Page generated: Sun Jul 13 04:03:32 2025

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