Chlorine in PDB 8i30: Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J

All present enzymatic activity of Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J:
3.4.22.69;

The structure of Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J, PDB code: 8i30 was solved by R.Zeng, C.Huang, L.W.Xie, K.Wang, Y.Z.Liu, S.Y.Yang, J.Lei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.78 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.249, 84.697, 51.479, 90, 115.14, 90
R / Rfree (%)	18.7 / 22.6

The structure of Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J (pdb code 8i30). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J, PDB code: 8i30:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J


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 the Sars-Cov-2 Main Protease in Complex with 32J within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:69.5 occ:1.00 OH A:TYR101 3.6 50.7 1.0 CE2 A:TYR101 3.7 38.9 1.0 CE2 A:PHE103 4.0 32.0 1.0 O A:HOH697 4.0 41.9 1.0 CZ A:TYR101 4.1 43.8 1.0 CD2 A:PHE103 4.1 34.2 1.0 OH A:TYR37 4.2 36.9 1.0 O A:HOH520 4.3 49.2 1.0 CZ A:PHE103 4.5 38.2 1.0 CG A:PHE103 4.7 34.8 1.0 O A:HOH525 4.9 48.7 1.0 CD2 A:TYR101 4.9 41.1 1.0 O A:HOH608 5.0 44.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Sars-Cov-2 Main Protease in Complex with 32J within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:77.8 occ:1.00 O A:CYS300 3.1 52.2 1.0 O A:VAL297 3.5 53.2 1.0 O A:ARG298 3.7 56.6 1.0 C A:CYS300 4.0 52.6 1.0 C A:ARG298 4.3 46.8 1.0 CA A:SER301 4.5 59.1 1.0 N A:SER301 4.7 56.0 1.0 C A:VAL297 4.7 43.8 1.0 N A:CYS300 4.8 44.7 1.0 C A:GLN299 4.8 48.0 1.0 C A:SER301 4.8 69.1 1.0 CA A:ARG298 4.8 42.8 1.0 N A:GLY302 4.9 72.9 1.0 N A:GLN299 4.9 49.3 1.0 O A:GLN299 4.9 54.1 1.0

C.Huang, R.Zeng, J.Qiao, B.Quan, R.Luo, Q.Huang, N.Guo, Y.Li, X.Long, R.Ma, A.Xia, Z.Fang, Y.Wang, Y.Li, Y.Zheng, L.Li, J.Lei, S.Yang. Discovery and Structure-Activity Relationship Studies of Novel Alpha-Ketoamide Derivatives Targeting the Sars-Cov-2 Main Protease. Eur.J.Med.Chem. V. 259 15657 2023.
ISSN: ISSN 0223-5234
PubMed: 37517202
DOI: 10.1016/J.EJMECH.2023.115657