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

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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: Tue Jul 30 05:11:37 2024

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