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

All present enzymatic activity of Structure of Sars-Cov-2 Main Protease Bound to Maleate.:
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 Maleate., PDB code: 7aha 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, H.Andaleeb, N.Werner, S.Falke, W.Hinrichs, B.Alvesfranca, M.Schwinzer, H.Brognaro, 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, J.Boger, 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)	54.88 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.537, 52.886, 44.718, 90.00, 102.77, 90.00
R / Rfree (%)	16.6 / 20.1

The binding sites of Chlorine atom in the Structure of Sars-Cov-2 Main Protease Bound to Maleate. (pdb code 7aha). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Sars-Cov-2 Main Protease Bound to Maleate., PDB code: 7aha:
Jump to Chlorine binding site number: 1; 2;

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


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 Maleate. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:29.8 occ:0.50 H A:ALA285 2.3 28.6 1.0 HG A:LEU286 2.8 45.7 1.0 O A:HOH582 3.0 41.4 1.0 N A:ALA285 3.1 23.9 1.0 H A:LEU286 3.2 30.0 1.0 HA A:SER284 3.3 27.7 1.0 HB3 A:ALA285 3.3 34.9 1.0 OG A:SER284 3.4 20.8 0.5 HB3 A:SER284 3.6 26.0 0.5 CG A:LEU286 3.7 38.1 1.0 N A:LEU286 3.7 25.0 1.0 CA A:ALA285 3.9 26.6 1.0 CA A:SER284 3.9 23.0 0.5 CA A:SER284 3.9 23.1 0.5 CB A:ALA285 4.0 29.1 1.0 HG A:SER284 4.0 24.9 0.5 C A:SER284 4.0 24.5 1.0 HD21 A:LEU286 4.1 49.6 1.0 C A:ALA285 4.1 26.5 1.0 HD23 A:LEU286 4.1 49.6 1.0 CB A:SER284 4.2 21.6 0.5 CB A:SER284 4.2 21.7 0.5 CD2 A:LEU286 4.2 41.3 1.0 HD12 A:LEU286 4.3 47.2 1.0 HB2 A:ALA285 4.4 34.9 1.0 HD11 A:LEU286 4.4 47.2 1.0 CD1 A:LEU286 4.4 39.4 1.0 HB2 A:SER284 4.4 26.0 0.5 OG A:SER284 4.6 22.0 0.5 CB A:LEU286 4.6 33.5 1.0 HB3 A:LEU286 4.7 40.2 1.0 HB1 A:ALA285 4.7 34.9 1.0 CA A:LEU286 4.8 28.5 1.0 HA A:ALA285 4.8 31.9 1.0 OE2 A:GLU288 4.8 37.7 1.0 O A:HOH627 4.9 47.1 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Sars-Cov-2 Main Protease Bound to Maleate. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:44.2 occ:1.00 HH22 A:ARG188 2.2 34.8 0.5 H A:TYR54 2.3 23.1 1.0 HA A:ASN53 2.7 29.8 1.0 O A:HOH667 2.8 45.7 1.0 HD2 A:TYR54 2.8 24.8 1.0 NH2 A:ARG188 2.9 29.0 0.5 HH21 A:ARG188 3.0 34.8 0.5 N A:TYR54 3.1 19.3 1.0 OE1 A:GLU55 3.3 29.9 0.5 HB2 A:TYR54 3.3 24.0 1.0 O A:PRO52 3.4 29.1 1.0 CA A:ASN53 3.6 24.8 1.0 CD2 A:TYR54 3.7 20.7 1.0 C A:ASN53 3.8 21.2 1.0 H A:GLU55 4.0 28.7 0.5 H A:GLU55 4.0 28.7 0.5 HH12 A:ARG188 4.0 35.3 0.5 CB A:TYR54 4.0 20.0 1.0 CZ A:ARG188 4.0 29.3 0.5 CA A:TYR54 4.2 19.2 1.0 C A:PRO52 4.2 26.2 1.0 HH12 A:ARG40 4.2 21.4 1.0 HH22 A:ARG40 4.3 27.7 1.0 CD A:GLU55 4.3 28.8 0.5 O A:HOH666 4.3 18.9 0.5 CG A:TYR54 4.3 19.2 1.0 OD1 A:ASN53 4.4 30.5 1.0 N A:ASN53 4.4 25.2 1.0 NH1 A:ARG188 4.4 29.4 0.5 CG A:ASN53 4.5 30.4 1.0 OE2 A:GLU55 4.5 31.7 0.5 CB A:ASN53 4.6 27.5 1.0 HE2 A:TYR54 4.7 26.1 1.0 N A:GLU55 4.7 23.9 0.5 CE2 A:TYR54 4.7 21.7 1.0 N A:GLU55 4.7 23.9 0.5 NH1 A:ARG40 4.7 17.9 1.0 NH2 A:ARG40 4.7 23.1 1.0 O A:HOH823 4.8 45.0 1.0 HA A:TYR54 4.9 23.1 1.0 HB3 A:TYR54 4.9 24.0 1.0 HB2 A:ASN53 4.9 33.0 1.0 CZ A:ARG40 5.0 20.6 1.0 C A:TYR54 5.0 19.8 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