Bromine in PDB 7aws: Structure of Sars-Cov-2 Main Protease Bound to Th-302.

All present enzymatic activity of Structure of Sars-Cov-2 Main Protease Bound to Th-302.:
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 Th-302., PDB code: 7aws 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)	55.13 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.050, 53.039, 44.782, 90.00, 102.75, 90.00
R / Rfree (%)	20.1 / 23.9

The structure of Structure of Sars-Cov-2 Main Protease Bound to Th-302. also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Structure of Sars-Cov-2 Main Protease Bound to Th-302. (pdb code 7aws). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Structure of Sars-Cov-2 Main Protease Bound to Th-302., PDB code: 7aws:

Bromine binding site 1 out of 1 in the Structure of Sars-Cov-2 Main Protease Bound to Th-302.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Sars-Cov-2 Main Protease Bound to Th-302. within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:55.0 occ:0.56 BR1 A:S8E401 0.0 55.0 0.6 H13 A:DMS405 1.0 38.9 0.4 C1 A:DMS405 1.4 32.4 0.4 H11 A:DMS405 1.5 38.9 0.4 C16 A:S8E401 1.9 33.7 0.6 H12 A:DMS405 2.1 38.9 0.4 H161 A:S8E401 2.4 40.4 0.6 H162 A:S8E401 2.4 40.4 0.6 H151 A:S8E401 2.8 41.1 0.6 C15 A:S8E401 2.8 34.3 0.6 HA A:LEU141 2.9 35.2 0.4 OD1 A:ASN142 3.0 33.4 0.4 S A:DMS405 3.0 36.4 0.4 H152 A:S8E401 3.1 41.1 0.6 H21 A:DMS405 3.1 35.4 0.4 OE1 A:GLU166 3.1 31.0 0.4 O A:HOH559 3.3 30.9 0.6 C2 A:DMS405 3.4 29.5 0.4 N A:ASN142 3.4 29.7 0.4 H A:ASN142 3.4 35.7 0.4 C A:LEU141 3.4 30.3 0.4 H22 A:DMS405 3.4 35.4 0.4 O A:PHE140 3.5 29.2 0.6 CA A:LEU141 3.6 29.3 0.4 HA A:LEU141 3.7 35.3 0.6 CD A:GLU166 3.7 28.8 0.4 HA A:ASN142 3.8 35.7 0.4 O A:PHE140 3.9 28.9 0.4 OE2 A:GLU166 3.9 30.3 0.6 OD1 A:ASN142 4.0 35.7 0.6 O A:LEU141 4.0 29.4 0.4 HB3 A:GLU166 4.0 32.7 0.6 CG A:ASN142 4.0 34.6 0.4 OE2 A:GLU166 4.0 30.2 0.4 O A:DMS405 4.1 25.1 0.4 CA A:ASN142 4.1 29.7 0.4 N14 A:S8E401 4.1 35.6 0.6 C A:LEU141 4.1 30.1 0.6 HB2 A:GLU166 4.2 32.5 0.4 HB2 A:GLU166 4.3 32.7 0.6 N A:ASN142 4.3 31.7 0.6 HB3 A:GLU166 4.3 32.5 0.4 HA A:ASN142 4.3 35.3 0.6 N A:LEU141 4.3 28.9 0.4 O A:LEU141 4.4 28.4 0.6 CA A:LEU141 4.4 29.4 0.6 C A:PHE140 4.4 27.4 0.4 H A:ASN142 4.4 38.0 0.6 CD A:GLU166 4.4 29.0 0.6 H23 A:DMS405 4.4 35.4 0.4 HD23 A:LEU141 4.5 37.8 0.4 C A:PHE140 4.5 27.0 0.6 H141 A:S8E401 4.5 42.8 0.6 H191 A:S8E401 4.6 33.1 0.6 CB A:GLU166 4.6 27.2 0.6 CB A:GLU166 4.6 27.1 0.4 HB3 A:LEU141 4.6 35.9 0.4 CB A:ASN142 4.6 29.7 0.4 CG A:ASN142 4.7 34.9 0.6 CB A:LEU141 4.7 29.9 0.4 CG A:GLU166 4.8 27.0 0.4 O11 A:S8E401 4.8 30.8 0.6 OE1 A:GLU166 4.8 30.7 0.6 CA A:ASN142 4.8 29.4 0.6 N A:LEU141 4.9 28.6 0.6 HB2 A:ASN142 5.0 35.7 0.4

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