Chlorine in PDB 8hom: Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir

Enzymatic activity of Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir, PDB code: 8hom was solved by M.Lin, X.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	29.25 / 1.56
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	97.02, 81.493, 51.545, 90, 114.61, 90
*R / R_free (%)*	17 / 19.6

Other elements in 8hom:

The structure of Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir (pdb code 8hom). 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 Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir, PDB code: 8hom:

Chlorine binding site 1 out of 1 in 8hom

Go back to

Chlorine Binding Sites List in 8hom

Chlorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir

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 Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl401 b:25.2 occ:1.00	CL2	A:7YY401	0.0	25.2	1.0
	C22	A:7YY401	1.8	24.8	1.0
	C21	A:7YY401	2.5	26.0	1.0
	C13	A:7YY401	2.9	28.6	1.0
	N10	A:7YY401	3.1	24.2	1.0
	N12	A:7YY401	3.2	25.5	1.0
	C11	A:7YY401	3.3	23.7	1.0
	SG	A:CYS145	3.5	22.7	1.0
	CB	A:CYS145	3.6	20.3	1.0
	CD2	A:HIS41	3.7	27.9	1.0
	C20	A:7YY401	3.9	31.8	1.0
	CD2	A:LEU27	3.9	26.1	1.0
	C08	A:7YY401	4.1	25.7	1.0
	C34	A:7YY401	4.1	22.7	1.0
	C14	A:7YY401	4.1	27.6	1.0
	N24	A:7YY401	4.3	21.1	1.0
	C15	A:7YY401	4.5	30.2	1.0
	CB	A:LEU27	4.5	25.1	1.0
	O09	A:7YY401	4.6	26.0	1.0
	CG	A:HIS41	4.6	22.9	1.0
	F33	A:7YY401	4.6	26.6	1.0
	O	A:THR26	4.7	30.1	1.0
	C32	A:7YY401	4.7	24.7	1.0
	O	A:HOH587	4.7	34.3	1.0
	NE2	A:HIS41	4.7	30.4	1.0
	CB	A:HIS41	4.8	24.7	1.0
	N07	A:7YY401	4.9	23.1	1.0
	C26	A:7YY401	4.9	21.9	1.0
	CG	A:LEU27	4.9	21.8	1.0
	O	A:HOH557	5.0	32.7	1.0
	CG2	A:THR25	5.0	32.1	1.0
	C35	A:7YY401	5.0	22.2	1.0

Reference:

M.Lin, X.Liu. Crystal Structure of Sars-Cov-2 Omicron Main Protease (Mpro) in Complex with Ensitrelvir To Be Published.

Page generated: Thu Dec 28 03:17:13 2023

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