Chlorine in PDB 7nev: Structure of the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin

All present enzymatic activity of Structure of the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin:
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 the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin, PDB code: 7nev was solved by S.Guenther, P.Y.A.Reinke, D.Oberthuer, O.Yefanov, L.Gelisio, H.M.Ginn, J.Lieske, M.Domaracky, W.Brehm, A.Rahmani Mashhour, 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, P.L.Xavier, N.Ullah, H.Andaleeb, S.Falke, B.Alves Franca, M.Schwinzer, H.Brognaro, N.Werner, M.Perbandt, H.Tidow, B.Seychell, T.Beck, S.Meier, J.J.Zaitsev-Doyle, C.Rogers, H.Gieseler, D.Melo, D.C.F.Monteiro, 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, F.Schluenzen, E.C.Schulz, P.Mehrabi, B.Norton-Baker, C.Schmidt, K.Lorenzen, R.Schubert, X.Sun, 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)	23.80 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.811, 52.682, 46.23, 90, 102.78, 90
R / Rfree (%)	18.3 / 23.4

The binding sites of Chlorine atom in the Structure of the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin (pdb code 7nev). 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 the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin, PDB code: 7nev:

Chlorine binding site 1 out of 1 in the Structure of the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:20.9 occ:0.33 O A:HOH631 3.0 30.2 1.0 N A:ALA285 3.0 21.0 1.0 OG A:SER284 3.5 22.4 1.0 CA A:SER284 3.9 17.0 1.0 CA A:ALA285 3.9 25.3 1.0 CB A:ALA285 3.9 26.1 1.0 CG A:LEU286 3.9 30.9 1.0 C A:SER284 3.9 20.4 1.0 N A:LEU286 4.0 22.9 1.0 CB A:SER284 4.1 24.9 1.0 C A:ALA285 4.2 21.8 1.0 CD1 A:LEU286 4.3 30.1 1.0 CD2 A:LEU286 4.6 28.2 1.0 CB A:LEU286 4.9 27.2 1.0 OE2 A:GLU288 4.9 32.2 1.0

S.Guenther, P.Y.A.Reinke, D.Oberthuer, O.Yefanov, L.Gelisio, H.M.Ginn, J.Lieske, M.Domaracky, W.Brehm, A.Rahmani Mashhour, 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, P.L.Xavier, N.Ullah, H.Andaleeb, S.Falke, B.Alves Franca, M.Schwinzer, H.Brognaro, N.Werner, M.Perbandt, H.Tidow, B.Seychell, T.Beck, S.Meier, J.J.Zaitsev-Doyle, C.Rogers, H.Gieseler, D.Melo, D.C.F.Monteiro, 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, F.Schluenzen, E.C.Schulz, P.Mehrabi, B.Norton-Baker, C.Schmidt, K.Lorenzen, R.Schubert, X.Sun, H.Han, A.Chari, Y.Fernandez Garcia, D.Turk, R.Hilgenfeld, M.Rarey, A.Zaliani, H.N.Chapman, A.Pearson, C.Betzel, A.Meents. Structure of the Hemiacetal Complex Between the Sars-Cov-2 Main Protease and Leupeptin To Be Published.