Chlorine 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:

Fluorine	(F)	2 atoms
Zinc	(Zn)	7 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051, PDB code: 8r7b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051


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 NSP14 in Complex with Sah and Tdi-015051 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl608 b:85.6 occ:1.00 O B:GLU295 3.6 47.8 1.0 N B:PRO297 3.8 49.6 1.0 C B:GLU295 3.8 50.5 1.0 CD B:PRO297 3.9 45.6 1.0 C B:TYR296 3.9 47.3 1.0 N B:TYR296 4.0 49.0 1.0 CA B:TYR296 4.0 45.5 1.0 CG B:PRO297 4.3 43.2 1.0 CA B:PRO297 4.4 46.9 1.0 CB B:GLU295 4.4 53.5 1.0 O B:TYR296 4.4 43.9 1.0 CA B:GLU295 4.7 50.1 1.0 CG B:GLU295 4.9 62.0 1.0 CB B:PRO297 4.9 44.7 1.0

Chlorine binding site 2 out of 4 in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl609 b:86.6 occ:1.00 CD B:LYS200 4.1 72.8 1.0 CE2 B:TYR235 4.1 61.4 1.0 CZ B:TYR235 4.2 60.5 1.0 CG B:LYS200 4.2 68.5 1.0 CB B:LYS200 4.2 69.1 1.0 CD2 B:TYR235 4.3 61.6 1.0 CE B:LYS200 4.3 75.1 1.0 CE1 B:TYR235 4.4 62.0 1.0 CG B:TYR235 4.5 64.4 1.0 CD1 B:TYR235 4.6 61.1 1.0 OH B:TYR235 4.6 62.4 1.0 CG2 B:THR219 4.9 61.0 1.0

Chlorine binding site 3 out of 4 in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl610 b:71.8 occ:1.00 O B:HOH730 3.5 45.2 1.0 ND2 B:ASN410 3.7 43.4 1.0 O B:THR403 3.9 41.0 1.0 O B:ASN410 4.2 39.3 1.0 O B:VAL405 4.3 50.0 1.0 N B:PRO412 4.6 42.7 1.0 CG B:ASN410 4.6 40.6 1.0 O B:HOH705 4.6 59.2 1.0 C B:LEU411 4.7 41.7 1.0 CA B:PRO412 4.7 41.0 1.0 O B:LEU411 4.7 34.9 1.0 CB B:SER418 4.8 40.5 1.0 C B:ASN410 4.9 39.9 1.0 CD2 B:LEU406 4.9 59.6 1.0 CD B:PRO412 5.0 42.5 1.0

Chlorine binding site 4 out of 4 in the Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Sars-Cov-2 NSP14 in Complex with Sah and Tdi-015051 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl611 b:81.0 occ:1.00 O B:LYS288 3.6 79.4 1.0 CB B:ALA353 3.9 49.4 1.0 C8 B:SAH607 4.1 51.2 1.0 N7 B:SAH607 4.2 50.2 1.0 O2' B:SAH607 4.3 55.9 1.0 CE1 B:PHE367 4.4 49.4 1.0 N9 B:SAH607 4.5 49.1 1.0 O B:HOH724 4.5 57.1 1.0 CD1 B:PHE367 4.6 51.5 1.0 C B:LYS288 4.7 65.6 1.0 C2' B:SAH607 4.7 49.0 1.0 C5 B:SAH607 4.7 48.9 1.0 CA B:ARG289 4.7 64.5 1.0 C4 B:SAH607 4.8 49.9 1.0 CG B:GLN354 5.0 73.2 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.