Chlorine in PDB 6ynq: Structure of Sars-Cov-2 Main Protease Bound to 2-Methyl-1-Tetralone.

The structure of Structure of Sars-Cov-2 Main Protease Bound to 2-Methyl-1-Tetralone., PDB code: 6ynq 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)	27.55 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.083, 53.154, 44.650, 90.00, 102.96, 90.00
R / Rfree (%)	18.2 / 22.9

The binding sites of Chlorine atom in the Structure of Sars-Cov-2 Main Protease Bound to 2-Methyl-1-Tetralone. (pdb code 6ynq). 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-Methyl-1-Tetralone., PDB code: 6ynq:

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


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-Methyl-1-Tetralone. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:86.9 occ:0.50 HH22 A:ARG4 2.5 32.8 0.3 HB3 A:LYS5 2.6 36.5 1.0 HB2 A:LYS5 2.9 36.5 1.0 NH2 A:ARG4 3.1 27.3 0.3 CB A:LYS5 3.1 30.4 1.0 HH21 A:ARG4 3.1 32.8 0.3 HG2 A:LYS5 3.6 51.2 1.0 CG A:LYS5 3.9 42.7 1.0 O A:HOH673 3.9 35.8 1.0 H A:LYS5 4.1 34.6 0.7 HE3 A:LYS5 4.1 59.9 1.0 H A:LYS5 4.1 34.6 0.3 CZ A:ARG4 4.2 39.7 0.3 HH12 A:ARG4 4.3 32.0 0.3 CA A:LYS5 4.4 32.3 1.0 HD3 A:LYS5 4.4 55.8 1.0 CD A:LYS5 4.6 46.5 1.0 NH1 A:ARG4 4.6 26.7 0.3 N A:LYS5 4.7 28.8 1.0 O A:LYS5 4.7 30.3 1.0 HG3 A:LYS5 4.7 51.2 1.0 CE A:LYS5 4.8 49.9 1.0 O A:HOH718 4.9 34.7 1.0

S.Guenther, P.Reinke, D.Oberthuer, O.Yefanov, L.Gelisio, H.Ginn, J.Lieske, W.Brehm, A.Rahmani Mashour, J.Knoska, G.Pena Esperanza, F.Koua, A.Tolstikova, M.Groessler, 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, B.Seychell, S.Meier, 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, R.Hilgenfeld, M.Rarey, A.Zaliani, H.N.Chapman, A.Pearson, C.Betzel, A.Meents. Structure of Sars-Cov-2 Main Protease Bound 2-Methyl-1-Tetralone. To Be Published.