Iodine in PDB 7p2g: Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens

Enzymatic activity of Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens

All present enzymatic activity of Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens:
2.7.7.48; 3.4.19.12; 3.4.22.69; 3.6.4.12; 3.6.4.13;

Protein crystallography data

The structure of Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens, PDB code: 7p2g was solved by S.Rempel, T.D.Halazonetis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	48.53 / 2.50
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	114.61, 53.79, 45.44, 90, 100.98, 90
*R / R_free (%)*	22.4 / 27.7

Iodine Binding Sites:

The binding sites of Iodine atom in the Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens (pdb code 7p2g). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens, PDB code: 7p2g:

Iodine binding site 1 out of 1 in 7p2g

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Iodine Binding Sites List in 7p2g

Iodine binding site 1 out of 1 in the Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Identification of Low Micromolar Sars-Cov-2 Mpro Inhibitors From Hits Identified By in Silico Screens within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:I401 b:192.5 occ:1.00	I01	A:4N0401	0.0	192.5	1.0
	C02	A:4N0401	2.0	149.7	1.0
	C03	A:4N0401	3.0	142.9	1.0
	C21	A:4N0401	3.0	153.8	1.0
	SD	A:MET49	3.6	119.3	1.0
	CE	A:MET165	3.7	96.6	1.0
	N	A:ARG188	3.9	90.4	1.0
	C	A:ASP187	4.0	84.2	1.0
	CA	A:ARG188	4.1	92.8	1.0
	C	A:ARG188	4.2	96.0	1.0
	N	A:GLN189	4.3	115.3	1.0
	C04	A:4N0401	4.3	140.2	1.0
	C20	A:4N0401	4.3	150.9	1.0
	O	A:ASP187	4.3	85.5	1.0
	CE	A:MET49	4.4	118.4	1.0
	CB	A:HIS41	4.4	83.6	1.0
	OH	A:TYR54	4.5	76.8	1.0
	CA	A:ASP187	4.5	77.2	1.0
	CG	A:HIS41	4.6	82.7	1.0
	CB	A:ASP187	4.7	74.0	1.0
	CG	A:MET49	4.7	123.9	1.0
	O	A:ARG188	4.8	94.8	1.0
	C05	A:4N0401	4.9	144.0	1.0
	CB	A:MET165	4.9	85.5	1.0
	CD2	A:HIS41	4.9	74.3	1.0
	CB	A:MET49	5.0	123.0	1.0

Reference:

G.G.Rossetti, M.A.Ossorio, S.Rempel, A.Kratzel, V.S.Dionellis, S.Barriot, L.Tropia, C.Gorgulla, H.Arthanari, V.Thiel, P.Mohr, R.Gamboni, T.D.Halazonetis. Non-Covalent Sars-Cov-2 M Pro Inhibitors Developed From in Silico Screen Hits. Sci Rep V. 12 2505 2022.
ISSN: ESSN 2045-2322
PubMed: 35169179
DOI: 10.1038/S41598-022-06306-4

Page generated: Mon Aug 12 01:53:12 2024

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