Chlorine in PDB 7tgr: Structure of Sars-Cov-2 Main Protease in Complex with GC376

All present enzymatic activity of Structure of Sars-Cov-2 Main Protease in Complex with GC376:
3.4.22.69;

The structure of Structure of Sars-Cov-2 Main Protease in Complex with GC376, PDB code: 7tgr was solved by M.A.Esler, K.Shi, H.Aihara, R.S.Harris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.85 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.565, 52.939, 45.904, 90, 102.55, 90
R / Rfree (%)	18.2 / 22.5

The structure of Structure of Sars-Cov-2 Main Protease in Complex with GC376 also contains other interesting chemical elements:

Potassium	(K)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Structure of Sars-Cov-2 Main Protease in Complex with GC376 (pdb code 7tgr). 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 in Complex with GC376, PDB code: 7tgr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Sars-Cov-2 Main Protease in Complex with GC376


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 in Complex with GC376 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:54.2 occ:0.50 O A:HOH671 3.3 39.2 1.0 O A:HOH608 3.5 42.1 1.0 CB A:LYS5 3.7 36.7 1.0 CG A:LYS5 4.2 40.1 1.0 NZ A:LYS5 4.6 44.3 1.0 CE A:LYS5 4.8 45.6 1.0 CA A:LYS5 5.0 33.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Sars-Cov-2 Main Protease in Complex with GC376


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 in Complex with GC376 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:48.6 occ:1.00 SG A:CYS85 3.9 27.2 1.0 NH2 A:ARG40 4.0 28.2 1.0 CA A:ASN84 4.1 27.5 1.0 C A:ASN84 4.2 27.5 1.0 O A:HOH559 4.3 33.6 1.0 O A:HOH584 4.4 29.9 1.0 O A:HOH602 4.5 35.0 1.0 CB A:ASN84 4.5 27.0 1.0 N A:CYS85 4.5 26.0 1.0 CZ A:ARG40 4.5 27.1 1.0 O A:HOH574 4.6 31.1 1.0 O A:ASN84 4.6 27.2 1.0 NH1 A:ARG40 4.6 30.5 1.0 OD1 A:ASN84 4.7 31.3 1.0 O A:HOH655 4.8 42.0 1.0

S.A.Moghadasi, M.A.Esler, Y.Otsuka, J.T.Becker, S.N.Moraes, C.B.Anderson, S.Chamakuri, C.Belica, C.Wick, D.A.Harki, D.W.Young, L.Scampavia, T.P.Spicer, K.Shi, H.Aihara, W.L.Brown, R.S.Harris. Gain-of-Signal Assays For Probing Inhibition of Sars-Cov-2 M Pro /3CL Pro in Living Cells. Mbio V. 13 78422 2022.
ISSN: ESSN 2150-7511
PubMed: 35471084
DOI: 10.1128/MBIO.00784-22