Chlorine in PDB 7uup: Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332)

Enzymatic activity of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332)

All present enzymatic activity of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332):
3.4.22.69;

Protein crystallography data

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332), PDB code: 7uup was solved by M.Westberg, D.Fernandez, M.Z.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	35.08 / 2.00
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	45.451, 63.962, 105.16, 90, 90, 90
*R / R_free (%)*	19.1 / 23.7

Other elements in 7uup:

The structure of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332) also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332) (pdb code 7uup). 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 Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332), PDB code: 7uup:

Chlorine binding site 1 out of 1 in 7uup

Go back to

Chlorine Binding Sites List in 7uup

Chlorine binding site 1 out of 1 in the Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332)

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sars-Cov-2 Main Protease S144A (Mpro S144A) in Complex with Nirmatrelvir (Pf-07321332) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl402 b:53.0 occ:0.50	N	A:ALA285	3.7	32.9	1.0
	OG	A:SER284	3.9	39.3	0.5
	N	A:LEU286	4.1	32.3	1.0
	CA	A:SER284	4.2	35.4	0.5
	CA	A:SER284	4.3	32.5	0.5
	CG	A:LEU286	4.3	38.7	1.0
	CB	A:ALA285	4.4	33.7	1.0
	CA	A:ALA285	4.5	32.5	1.0
	C	A:SER284	4.5	33.9	0.5
	C	A:SER284	4.5	32.2	0.5
	CB	A:SER284	4.5	37.2	0.5
	CD1	A:LEU286	4.6	36.5	1.0
	CB	A:SER284	4.6	32.1	0.5
	C	A:ALA285	4.7	33.7	1.0
	CB	A:LEU286	4.7	34.8	1.0
	OG	A:SER284	4.8	30.1	0.5

Reference:

M.Westberg, Y.Su, X.Zou, A.Rustagi, A.Beck, L.Ning, D.Fernandez, C.Blish, M.Z.Lin. Rational Design of A New Class of Protease Inhibitors For the Potential Treatment of Coronavirus Diseases To Be Published.

Page generated: Thu Dec 28 02:58:09 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3

	© Copyright 2008-2020 by atomistry.com
Home \| Site Map \| Copyright \| Contact us \| Privacy