Fluorine 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
Magnesium	(Mg)	3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the A Dual Mechanism of Action of at-527 Against Sars-Cov-2 Polymerase, PDB code: 7ed5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine 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 Fluorine with other atoms in the F 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:F1004 b:63.2 occ:1.00 F4 A:AT91004 0.0 63.2 1.0 C2' A:AT91004 1.3 63.2 1.0 C3 A:AT91004 2.3 63.2 1.0 C3' A:AT91004 2.3 63.2 1.0 C1' A:AT91004 2.3 63.2 1.0 O3' A:AT91004 2.7 63.2 1.0 C4' A:AT91004 2.8 63.2 1.0 O4' A:AT91004 3.1 63.2 1.0 CE1 A:PHE35 3.1 57.9 1.0 CE A:LYS50 3.2 64.7 1.0 CZ A:PHE35 3.3 57.9 1.0 CG A:LYS50 3.4 64.7 1.0 N9 A:AT91004 3.6 63.2 1.0 NZ A:LYS50 3.8 64.7 1.0 CD A:LYS50 3.9 64.7 1.0 CB A:LYS50 4.0 64.7 1.0 C5' A:AT91004 4.3 63.2 1.0 CD1 A:PHE35 4.4 57.9 1.0 C4 A:AT91004 4.5 63.2 1.0 C8 A:AT91004 4.5 63.2 1.0 O3A A:AT91004 4.6 63.2 1.0 N3 A:AT91004 4.6 63.2 1.0 CE2 A:PHE35 4.6 57.9 1.0 O5' A:AT91004 4.8 63.2 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F1005 b:85.9 occ:1.00 F4 A:AT91005 0.0 85.9 1.0 C2' A:AT91005 1.4 85.9 1.0 C3 A:AT91005 2.3 85.9 1.0 C3' A:AT91005 2.3 85.9 1.0 C1' A:AT91005 2.3 85.9 1.0 O3' A:AT91005 2.5 85.9 1.0 OD2 A:ASP623 2.6 82.8 1.0 CG A:ASP623 3.1 82.8 1.0 O4' A:AT91005 3.3 85.9 1.0 N9 A:AT91005 3.4 85.9 1.0 CB A:ASP623 3.4 82.8 1.0 C4' A:AT91005 3.4 85.9 1.0 CG2 A:THR687 3.7 76.2 1.0 CA A:SER682 3.8 82.5 1.0 CB A:SER682 3.9 82.5 1.0 OD1 A:ASP623 3.9 82.8 1.0 N3 A:AT91005 3.9 85.9 1.0 C4 A:AT91005 4.0 85.9 1.0 ND2 A:ASN691 4.3 73.1 1.0 C8 A:AT91005 4.5 85.9 1.0 N A:SER682 4.5 82.5 1.0 CA A:ASP623 4.6 82.8 1.0 C5' A:AT91005 4.7 85.9 1.0 O5' A:AT91005 4.8 85.9 1.0 C A:SER682 4.9 82.5 1.0 CG2 A:THR680 5.0 78.1 1.0 O A:SER682 5.0 82.5 1.0

Fluorine 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 Fluorine with other atoms in the F 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 I:F101 b:77.0 occ:1.00 F4 I:AT9101 0.0 77.0 1.0 C2' I:AT9101 1.3 77.0 1.0 C3 I:AT9101 2.3 77.0 1.0 C1' I:AT9101 2.3 77.0 1.0 C3' I:AT9101 2.3 77.0 1.0 O3' I:AT9101 2.6 77.0 1.0 O A:SER759 2.8 73.4 1.0 OG A:SER759 3.0 73.4 1.0 O4' A:AT91005 3.2 85.9 1.0 C4' I:AT9101 3.3 77.0 1.0 O4' I:AT9101 3.3 77.0 1.0 N9 I:AT9101 3.4 77.0 1.0 CB A:SER759 3.5 73.4 1.0 C A:SER759 3.6 73.4 1.0 C4' A:AT91005 3.8 85.9 1.0 CB A:ASP760 3.9 76.2 1.0 C5' A:AT91005 3.9 85.9 1.0 N3 I:AT9101 4.0 77.0 1.0 C4 I:AT9101 4.0 77.0 1.0 CA A:SER759 4.2 73.4 1.0 C8 I:AT9101 4.4 77.0 1.0 N A:ASP760 4.5 76.2 1.0 C1' A:AT91005 4.5 85.9 1.0 C5' I:AT9101 4.6 77.0 1.0 CA A:ASP760 4.7 76.2 1.0 O5' I:AT9101 4.8 77.0 1.0 N9 A:AT91005 4.9 85.9 1.0 CG A:ASP760 4.9 76.2 1.0 CD2 A:LEU758 4.9 70.1 1.0 OD2 A:ASP760 4.9 76.2 1.0 C8 A:AT91005 5.0 85.9 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