Fluorine in PDB 8r7b: Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051

All present enzymatic activity of Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051:
2.1.1.56;

The structure of Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051, PDB code: 8r7b was solved by C.Meyer, A.Garzia, M.Miller, D.J.Huggins, R.W.Myers, N.Liverton, S.Kargman, J.Nitsche, O.Ganichkin, S.Steinbacher, P.T.Meinke, T.Tuschl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.51 / 2.18
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	67.448, 101.071, 90.472, 90, 108.43, 90
R / Rfree (%)	19 / 24.4

The structure of Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051 also contains other interesting chemical elements:

Zinc	(Zn)	7 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Fluorine atom in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051 (pdb code 8r7b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051, PDB code: 8r7b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051 within 5.0Å range: probe atom residue distance (Å) B Occ A:F608 b:61.6 occ:1.00 F27 A:YDT608 0.0 61.6 1.0 C26 A:YDT608 1.3 53.2 1.0 C25 A:YDT608 2.3 49.6 1.0 C28 A:YDT608 2.4 53.5 1.0 C24 A:YDT608 2.8 48.3 1.0 CD A:PRO335 3.3 51.6 1.0 N23 A:YDT608 3.3 41.6 1.0 O A:SAH604 3.5 41.0 1.0 CG A:PRO335 3.6 51.6 1.0 CG A:LYS336 3.6 55.8 1.0 C34 A:YDT608 3.6 49.6 1.0 C29 A:YDT608 3.7 50.3 1.0 CH2 A:TRP292 3.7 46.1 1.0 CG A:SAH604 3.7 42.8 1.0 CZ2 A:TRP292 4.0 45.5 1.0 CD A:LYS336 4.0 60.4 1.0 C A:SAH604 4.0 42.5 1.0 CA A:SAH604 4.1 42.9 1.0 C30 A:YDT608 4.1 51.4 1.0 CE A:LYS336 4.2 61.7 1.0 CZ3 A:TRP292 4.4 49.9 1.0 CB A:LYS336 4.4 53.6 1.0 N A:PRO335 4.5 48.3 1.0 CB A:SAH604 4.5 42.5 1.0 C21 A:YDT608 4.6 41.3 1.0 N A:LYS336 4.7 50.3 1.0 OD1 A:ASN334 4.8 50.4 1.0 CE2 A:TRP292 4.9 47.6 1.0 C33 A:YDT608 4.9 54.1 1.0 CB A:PRO335 5.0 49.3 1.0 OXT A:SAH604 5.0 37.1 1.0

Fluorine binding site 2 out of 2 in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051 within 5.0Å range: probe atom residue distance (Å) B Occ B:F614 b:59.8 occ:1.00 F27 B:YDT614 0.0 59.8 1.0 C26 B:YDT614 1.4 51.5 1.0 C25 B:YDT614 2.4 53.3 1.0 C28 B:YDT614 2.4 51.7 1.0 C24 B:YDT614 2.8 56.4 1.0 CD B:PRO335 3.3 59.2 1.0 CG B:SAH607 3.4 50.4 1.0 N23 B:YDT614 3.5 55.4 1.0 CG B:PRO335 3.5 62.4 1.0 CH2 B:TRP292 3.5 59.3 1.0 OXT B:SAH607 3.6 54.0 1.0 C34 B:YDT614 3.6 56.5 1.0 C29 B:YDT614 3.6 55.9 1.0 CG B:LYS336 3.7 65.3 1.0 CZ2 B:TRP292 3.8 60.6 1.0 CA B:SAH607 3.8 55.5 1.0 CD B:LYS336 4.0 67.8 1.0 C B:SAH607 4.0 53.0 1.0 C30 B:YDT614 4.1 57.0 1.0 CB B:SAH607 4.2 52.1 1.0 CE B:LYS336 4.2 74.2 1.0 CZ3 B:TRP292 4.2 62.6 1.0 N B:PRO335 4.5 56.2 1.0 CE2 B:TRP292 4.6 61.5 1.0 C21 B:YDT614 4.7 53.3 1.0 CB B:LYS336 4.8 62.6 1.0 SD B:SAH607 4.9 49.8 1.0 CB B:PRO335 4.9 61.1 1.0 N B:LYS336 4.9 59.3 1.0 C33 B:YDT614 5.0 62.4 1.0

C.Meyer, A.Garzia, M.Miller, D.J.Huggins, R.W.Myers, H.H.Hoffmann, A.W.Ashbrook, S.Jannath, N.Liverton, S.Kargman, M.Zimmerman, A.M.Nelson, J.Cangialosi, S.Penalva-Lopez, V.Sharma, L.Ramos-Espiritu, M.R.Menezes, C.Larson, J.Nitsche, H.Alwaseem, H.Molina, S.Steinbacher, J.F.Glickman, D.S.Perlin, C.Rice, P.T.Meinke, T.Tuschl. Small-Molecule Inhibition of Sars-Cov-2 Guanine-N7 Rna Cap Methyltransferase To Be Published.