Chlorine in PDB 7adw: Structure of Sars-Cov-2 Main Protease Bound to 2,4'- Dimethylpropiophenone.

All present enzymatic activity of Structure of Sars-Cov-2 Main Protease Bound to 2,4'- Dimethylpropiophenone.:
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 2,4'- Dimethylpropiophenone., PDB code: 7adw was solved by 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.Penaesperanza, 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)	43.54 / 1.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.027, 53.416, 44.708, 90.00, 103.10, 90.00
R / Rfree (%)	19.6 / 22.9

The binding sites of Chlorine atom in the Structure of Sars-Cov-2 Main Protease Bound to 2,4'- Dimethylpropiophenone. (pdb code 7adw). 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 2,4'- Dimethylpropiophenone., PDB code: 7adw:

Chlorine binding site 1 out of 1 in the Structure of Sars-Cov-2 Main Protease Bound to 2,4'- Dimethylpropiophenone.


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 2,4'- Dimethylpropiophenone. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:29.0 occ:0.50 H A:ALA285 2.2 25.7 1.0 HG A:LEU286 2.7 33.9 1.0 N A:ALA285 3.0 21.3 1.0 HA A:SER284 3.1 30.8 1.0 OG A:SER284 3.2 30.9 1.0 H A:LEU286 3.3 26.1 1.0 HB3 A:ALA285 3.4 32.4 1.0 CG A:LEU286 3.6 28.2 1.0 CA A:SER284 3.8 25.6 1.0 HD21 A:LEU286 3.8 42.6 1.0 N A:LEU286 3.8 21.7 1.0 HG A:SER284 3.8 37.1 1.0 CA A:ALA285 3.9 23.6 1.0 C A:SER284 3.9 25.3 1.0 HD23 A:LEU286 3.9 42.6 1.0 CB A:SER284 4.0 24.7 1.0 CD2 A:LEU286 4.0 35.4 1.0 CB A:ALA285 4.0 26.9 1.0 C A:ALA285 4.1 25.4 1.0 HD11 A:LEU286 4.2 35.5 1.0 HB2 A:SER284 4.2 29.7 1.0 HB2 A:ALA285 4.3 32.4 1.0 CD1 A:LEU286 4.4 29.5 1.0 HD12 A:LEU286 4.5 35.5 1.0 OE2 A:GLU288 4.5 31.4 1.0 CB A:LEU286 4.6 28.4 1.0 HB3 A:LEU286 4.7 34.2 1.0 HA A:ALA285 4.8 28.4 1.0 CA A:LEU286 4.8 26.0 1.0 HB3 A:SER284 4.8 29.7 1.0 HB1 A:ALA285 4.9 32.4 1.0 HD22 A:LEU286 5.0 42.6 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