Chlorine in PDB 7awu: Structure of Sars-Cov-2 Main Protease Bound to LSN2463359.

All present enzymatic activity of Structure of Sars-Cov-2 Main Protease Bound to LSN2463359.:
2.7.7.48; 3.4.19.12; 3.4.22.69; 3.6.4.12; 3.6.4.13;

The structure of Structure of Sars-Cov-2 Main Protease Bound to LSN2463359., PDB code: 7awu was solved by W.Ewert, S.Guenther, P.Reinke, D.Oberthuer, O.Yefanov, L.Gelisio, H.Ginn, J.Lieske, M.Domaracky, W.Brehm, A.Rahmani Mashour, T.A.White, J.Knoska, G.Pena Esperanza, F.Koua, A.Tolstikova, M.Groessler, P.Fischer, V.Hennicke, H.Fleckenstein, F.Trost, M.Galchenkova, Y.Gevorkov, C.Li, S.Awel, L.X.Paulraj, N.Ullah, S.Falke, B.Alves Franca, M.Schwinzer, H.Brognaro, N.Werner, M.Perbandt, H.Tidow, B.Seychell, T.Beck, S.Meier, J.J.Doyle, H.Giseler, D.Melo, I.Dunkel, T.J.Lane, A.Peck, S.Saouane, J.Hakanpaeae, J.Meyer, H.Noei, P.Gribbon, B.Ellinger, M.Kuzikov, M.Wolf, L.Zhang, C.Ehrt, J.Pletzer-Zelgert, J.Wollenhaupt, C.Feiler, M.Weiss, E.C.Schulz, P.Mehrabi, B.Norton-Baker, C.Schmidt, K.Lorenzen, R.Schubert, H.Han, A.Chari, Y.Fernandez Garcia, D.Turk, R.Hilgenfeld, M.Rarey, A.Zaliani, H.N.Chapman, A.Pearson, C.Betzel, A.Meents, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.74 / 2.07
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.406, 52.929, 44.505, 90.00, 102.76, 90.00
R / Rfree (%)	21.5 / 25.8

The binding sites of Chlorine atom in the Structure of Sars-Cov-2 Main Protease Bound to LSN2463359. (pdb code 7awu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Sars-Cov-2 Main Protease Bound to LSN2463359., PDB code: 7awu:

Chlorine binding site 1 out of 1 in the Structure of Sars-Cov-2 Main Protease Bound to LSN2463359.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Sars-Cov-2 Main Protease Bound to LSN2463359. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:39.4 occ:0.50 H A:ALA285 2.3 42.9 1.0 HG A:LEU286 2.7 45.9 1.0 N A:ALA285 3.1 35.7 1.0 O A:HOH638 3.2 36.9 1.0 HA A:SER284 3.3 45.7 1.0 HB3 A:ALA285 3.3 48.1 1.0 H A:LEU286 3.4 42.5 1.0 CG A:LEU286 3.6 38.2 1.0 HB3 A:SER284 3.8 45.5 1.0 HD11 A:LEU286 3.8 44.6 1.0 N A:LEU286 3.9 35.3 1.0 CA A:SER284 3.9 38.0 1.0 CA A:ALA285 3.9 36.0 1.0 HD21 A:LEU286 3.9 46.5 1.0 C A:SER284 4.0 38.7 1.0 CB A:ALA285 4.0 40.0 1.0 HD12 A:LEU286 4.1 44.6 1.0 CD1 A:LEU286 4.1 37.0 1.0 CB A:SER284 4.2 37.8 1.0 C A:ALA285 4.2 36.8 1.0 CD2 A:LEU286 4.2 38.6 1.0 OG A:SER284 4.2 39.9 1.0 HD23 A:LEU286 4.3 46.5 1.0 HB2 A:ALA285 4.4 48.1 1.0 CB A:LEU286 4.7 37.9 1.0 HG A:SER284 4.7 48.0 1.0 OE2 A:GLU288 4.7 33.9 0.6 HB1 A:ALA285 4.8 48.1 1.0 HA A:ALA285 4.8 43.3 1.0 CA A:LEU286 4.9 35.1 1.0 HB3 A:LEU286 4.9 45.6 1.0

S.Guenther, P.Y.A., Reinke, Y., Fernandez-Garcia, J., Lieske, T.J., Lane, H.M., Ginn, F.H.M., Koua, C., Ehrt, W., Ewert, D., Oberthuer, O., Yefanov, S., Meier, K., Lorenzen, B., Krichel, J.D., Kopicki, L., Gelisio, W., Brehm, I., Dunkel, B., Seychell, H., Gieseler, B., Norton-Baker, B., Escudero-Perez, M., Domaracky, S., Saouane, A., Tolstikova, T.A., White, A., Hanle, M., Groessler, H., Fleckenstein, F., Trost, M., Galchenkova, Y., Gevorkov, C., Li, S., Awel, A.Peck, M., Barthelmess, F., Schluenzen, L.X., Paulraj, N., Werner, H., Andaleeb, N., Ullah, S., Falke, V., Srinivasan, B., Franca, M., Schwinzer, H., Brognaro, C., Rogers, D., Melo, J.J., Doyle, J., Knoska, G.E., Pena Murillo, A., Rahmani Mashhour, F., Guicking, V., Hennicke, P., Fischer, J., Hakanpaeae, J., Meyer, P., Gribbon, B., Ellinger, M., Kuzikov, M., Wolf, G., Burenkov, D., Von Stetten, G., Pompidor, I., Bento, S., Panneerselvam, I., Karpics, T.R., Schneider, M., Garcia Alai, S., Niebling, C., Guenther, C., Schmidt, R., Schubert, H., Han, J., Boger, D., Monteiro, L., Zhang, X., Sun, J., Pletzer-Zelgert, J., Wollenhaupt, C., Feiler, M., Weiss, E.C., Schulz, P., Mehrabi, K., Karnicar, A., Usenik, J., Loboda, H., Tidow, A., Chari, R., Hilgenfeld, C., Uetrecht, R., Cox, A., Zaliani, T., Beck, M., Rarey, S., Guenther, D., Turk, W., Hinrichs, H.N., Chapman, A., Pearson, C., Betzel, A.Meents. Inhibition of Sars-Cov-2 Main Protease By Allosteric Drug-Binding Biorxiv 2020.
DOI: 10.1101/2020.11.12.378422