Chlorine in PDB 6yvf: Structure of Sars-Cov-2 Main Protease Bound to AZD6482.

All present enzymatic activity of Structure of Sars-Cov-2 Main Protease Bound to AZD6482.:
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 AZD6482., PDB code: 6yvf 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)	24.17 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.153, 53.645, 44.595, 90.00, 102.31, 90.00
R / Rfree (%)	18.7 / 20.8

The structure of Structure of Sars-Cov-2 Main Protease Bound to AZD6482. also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Structure of Sars-Cov-2 Main Protease Bound to AZD6482. (pdb code 6yvf). 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 AZD6482., PDB code: 6yvf:
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 AZD6482.


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 AZD6482. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:37.1 occ:0.68 O A:DMS405 2.9 56.4 0.9 HE3 A:LYS97 2.9 53.0 1.0 OD1 A:ASN95 2.9 23.1 1.0 HD2 A:LYS97 2.9 37.2 1.0 HG3 A:LYS97 3.0 33.9 1.0 HD2 A:PRO96 3.2 30.9 1.0 HZ2 A:LYS97 3.2 65.3 1.0 H11 A:DMS405 3.3 35.5 0.9 HZ3 A:TRP31 3.3 32.6 1.0 CD A:LYS97 3.4 31.0 1.0 CE A:LYS97 3.4 44.2 1.0 HG2 A:PRO96 3.4 31.2 1.0 HB2 A:LYS97 3.5 36.8 1.0 CG A:LYS97 3.6 28.3 1.0 H A:LYS97 3.7 35.0 1.0 NZ A:LYS97 3.7 54.5 1.0 S A:DMS405 3.8 54.0 0.9 CZ3 A:TRP31 3.8 27.2 1.0 CG A:ASN95 3.9 21.8 1.0 O A:GLY15 3.9 24.7 1.0 CD A:PRO96 4.0 25.8 1.0 C1 A:DMS405 4.0 29.6 0.9 CB A:LYS97 4.0 30.7 1.0 HZ1 A:LYS97 4.1 65.3 1.0 HD21 A:ASN95 4.1 27.4 1.0 CG A:PRO96 4.1 26.0 1.0 HE3 A:TRP31 4.3 28.1 1.0 HE2 A:LYS97 4.3 53.0 1.0 ND2 A:ASN95 4.3 22.8 1.0 HD3 A:LYS97 4.4 37.2 1.0 CE3 A:TRP31 4.4 23.4 1.0 N A:LYS97 4.4 29.2 1.0 O A:HOH569 4.4 74.8 1.0 HG2 A:LYS97 4.5 33.9 1.0 HA A:ASN95 4.5 26.7 1.0 HZ3 A:LYS97 4.5 65.3 1.0 CH2 A:TRP31 4.5 24.8 1.0 HG3 A:PRO96 4.5 31.2 1.0 H12 A:DMS405 4.5 35.5 0.9 HH2 A:TRP31 4.6 29.8 1.0 HB1 A:ALA70 4.6 46.0 1.0 HD3 A:PRO96 4.7 30.9 1.0 N A:PRO96 4.7 23.7 1.0 HB3 A:LYS97 4.8 36.8 1.0 H13 A:DMS405 4.8 35.5 0.9 CA A:LYS97 4.9 27.1 1.0

Chlorine binding site 2 out of 2 in the Structure of Sars-Cov-2 Main Protease Bound to AZD6482.


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 AZD6482. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:33.7 occ:0.62 OE1 A:GLU14 2.8 28.9 1.0 CD A:GLU14 3.5 24.0 1.0 OE2 A:GLU14 3.5 29.2 1.0 O A:HOH605 3.9 34.9 1.0 CG A:GLU14 4.9 22.5 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.