Chlorine in PDB 7tiw: Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB54

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB54:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB54, PDB code: 7tiw was solved by F.Forouhar, H.Liu, S.Iketani, A.Zack, N.Khanizeman, E.Bednarova, B.Fowler, S.J.Hong, H.Mohri, M.S.Nair, Y.Huang, N.E.S.Tay, S.Lee, C.Karan, S.J.Resnick, C.Quinn, W.Li, H.Shion, C.Jurtschenko, M.A.Lauber, T.Mcdonald, M.E.Stokes, B.Hurst, T.Rovis, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.11 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.35, 81.641, 51.782, 90, 114.54, 90
R / Rfree (%)	17.4 / 19.9

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB54 (pdb code 7tiw). 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 Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB54, PDB code: 7tiw:

Chlorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB54


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 3CL in Complex with Inhibitor EB54 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:100.3 occ:1.00 CL1 A:I54401 0.0 100.3 1.0 C6 A:I54401 1.7 97.3 1.0 C5 A:I54401 2.7 99.0 1.0 C1 A:I54401 2.7 87.5 1.0 OE1 A:GLU166 3.0 70.2 1.0 C7 A:I54401 3.0 67.1 1.0 CD A:GLU166 3.6 63.1 1.0 O A:HOH613 3.6 49.5 1.0 CB A:GLU166 3.8 35.8 1.0 CG A:GLU166 3.9 52.1 1.0 C4 A:I54401 4.0 99.9 1.0 C2 A:I54401 4.0 93.4 1.0 O8 A:I54401 4.5 48.2 1.0 C3 A:I54401 4.5 98.7 1.0 O A:GLU166 4.5 42.8 1.0 C27 A:I54401 4.5 44.4 1.0 OE2 A:GLU166 4.5 55.5 1.0 O10 A:I54401 4.7 42.8 1.0 C A:GLU166 4.8 37.2 1.0 CA A:GLU166 4.8 34.4 1.0 N28 A:I54401 4.9 39.8 1.0 O A:LEU167 5.0 44.5 1.0

H.Liu, S.Iketani, A.Zask, N.Khanizeman, E.Bednarova, F.Forouhar, B.Fowler, S.J.Hong, H.Mohri, M.S.Nair, Y.Huang, N.E.S.Tay, S.Lee, C.Karan, S.J.Resnick, C.Quinn, W.Li, H.Shion, X.Xia, J.D.Daniels, M.Bartolo-Cruz, M.Farina, P.Rajbhandari, C.Jurtschenko, M.A.Lauber, T.Mcdonald, M.E.Stokes, B.L.Hurst, T.Rovis, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Optimized Drug-Like Small Molecule Inhibitors of the Sars-Cov-2 3CL Protease For Treatment of Covid-19. Nat Commun V. 13 1891 2022.
ISSN: ESSN 2041-1723
PubMed: 35393402
DOI: 10.1038/S41467-022-29413-2