Magnesium in PDB 7ed5: A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase

All present enzymatic activity of A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase:
2.7.7.48;

The structure of A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Fluorine	(F)	3 atoms

The binding sites of Magnesium atom in the A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase (pdb code 7ed5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase, PDB code: 7ed5:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1003 b:57.1 occ:1.00 OD1 A:ASN209 2.1 56.9 1.0 O3A A:AT91004 2.4 63.2 1.0 OD2 A:ASP218 2.7 60.3 1.0 O5' A:AT91004 3.1 63.2 1.0 CG A:ASP218 3.2 60.3 1.0 PB A:AT91004 3.2 63.2 1.0 PA A:AT91004 3.2 63.2 1.0 O1B A:AT91004 3.2 63.2 1.0 CG A:ASN209 3.2 56.9 1.0 CB A:ASP218 3.3 60.3 1.0 O3B A:AT91004 3.4 63.2 1.0 O1A A:AT91004 3.5 63.2 1.0 O3' A:AT91004 3.6 63.2 1.0 ND2 A:ASN209 3.9 56.9 1.0 OD1 A:ASP218 4.1 60.3 1.0 C5' A:AT91004 4.3 63.2 1.0 CB A:ASN209 4.4 56.9 1.0 MG A:MG1007 4.5 58.9 1.0 O A:ASP208 4.5 57.7 1.0 C4' A:AT91004 4.5 63.2 1.0 CA A:ASN209 4.6 56.9 1.0 O2A A:AT91004 4.6 63.2 1.0 C3' A:AT91004 4.6 63.2 1.0 O2B A:AT91004 4.6 63.2 1.0 OD1 A:ASP208 4.6 57.7 1.0 CA A:ASP218 4.7 60.3 1.0 CG A:ASP208 4.8 57.7 1.0 OD2 A:ASP208 4.8 57.7 1.0 C A:ASP208 4.9 57.7 1.0 CE1 A:TYR217 4.9 56.0 1.0 N A:ASN209 4.9 56.9 1.0 CD1 A:TYR217 4.9 56.0 1.0

Magnesium binding site 2 out of 3 in the A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1006 b:77.2 occ:1.00 O3A A:AT91005 2.5 85.9 1.0 O A:ASP618 2.6 79.3 1.0 OD2 A:ASP618 2.8 79.3 1.0 O3B A:AT91005 3.0 85.9 1.0 O A:TYR619 3.2 75.8 1.0 OD2 A:ASP760 3.2 76.2 1.0 PB A:AT91005 3.4 85.9 1.0 O1A A:AT91005 3.5 85.9 1.0 PA A:AT91005 3.5 85.9 1.0 CG A:ASP618 3.6 79.3 1.0 C A:ASP618 3.8 79.3 1.0 O5' A:AT91005 3.9 85.9 1.0 NZ A:LYS798 4.0 79.4 1.0 C A:TYR619 4.0 75.8 1.0 CG A:ASP760 4.0 76.2 1.0 OD1 A:ASP760 4.1 76.2 1.0 OD1 A:ASP618 4.1 79.3 1.0 O2B A:AT91005 4.2 85.9 1.0 PG A:AT91005 4.3 85.9 1.0 CB A:CYS622 4.5 82.6 1.0 O1B A:AT91005 4.5 85.9 1.0 O3G A:AT91005 4.5 85.9 1.0 CB A:ASP618 4.5 79.3 1.0 C5' A:AT91005 4.6 85.9 1.0 O1G A:AT91005 4.6 85.9 1.0 CA A:ASP618 4.7 79.3 1.0 N A:PRO620 4.7 78.7 1.0 N A:TYR619 4.7 75.8 1.0 CA A:PRO620 4.7 78.7 1.0 CA A:TYR619 4.7 75.8 1.0 CB A:TYR619 4.8 75.8 1.0 N A:CYS622 4.8 82.6 1.0 O2A A:AT91005 4.8 85.9 1.0 N A:LYS621 5.0 81.0 1.0

Magnesium binding site 3 out of 3 in the A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1007 b:58.9 occ:1.00 OD1 A:ASP218 2.2 60.3 1.0 O3B A:AT91004 2.3 63.2 1.0 OD2 A:ASP218 2.3 60.3 1.0 CG A:ASP218 2.6 60.3 1.0 PB A:AT91004 3.9 63.2 1.0 CB A:ASP218 4.1 60.3 1.0 O1B A:AT91004 4.3 63.2 1.0 CA A:GLY220 4.4 60.4 1.0 OD2 A:ASP221 4.4 62.6 1.0 N A:GLY220 4.4 60.4 1.0 O1A A:AT91004 4.4 63.2 1.0 MG A:MG1003 4.5 57.1 1.0 O3A A:AT91004 4.6 63.2 1.0 NZ A:LYS73 4.7 63.0 1.0 O2B A:AT91004 4.7 63.2 1.0 N A:ASP221 4.7 62.6 1.0 CA A:ASP218 4.9 60.3 1.0 C A:GLY220 4.9 60.4 1.0

A.Shannon, V.Fattorini, B.Sama, B.Selisko, M.Feracci, C.Falcou, P.Gauffre, P.El Kazzi, A.Delpal, E.Decroly, K.Alvarez, C.Eydoux, J.C.Guillemot, A.Moussa, S.S.Good, P.La Colla, K.Lin, J.P.Sommadossi, Y.Zhu, X.Yan, H.Shi, F.Ferron, B.Canard. A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase. Nat Commun V. 13 621 2022.
ISSN: ESSN 2041-1723
PubMed: 35110538
DOI: 10.1038/S41467-022-28113-1