Bromine in PDB 8k6d: Crystal Structure of Sars-Cov-2 3CLPRO M49K/S301P Mutant in Complex with Wu-04

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CLPRO M49K/S301P Mutant in Complex with Wu-04:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CLPRO M49K/S301P Mutant in Complex with Wu-04, PDB code: 8k6d was solved by L.J.Zhang, Q.Hu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.65
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.571, 81.354, 89.567, 90, 97.3, 90
R / Rfree (%)	16.3 / 18.1

The binding sites of Bromine atom in the Crystal Structure of Sars-Cov-2 3CLPRO M49K/S301P Mutant in Complex with Wu-04 (pdb code 8k6d). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Sars-Cov-2 3CLPRO M49K/S301P Mutant in Complex with Wu-04, PDB code: 8k6d:

Bromine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CLPRO M49K/S301P Mutant in Complex with Wu-04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Sars-Cov-2 3CLPRO M49K/S301P Mutant in Complex with Wu-04 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:17.1 occ:1.00 BR1 A:J7R401 0.0 17.1 1.0 C5 A:J7R401 1.9 9.6 1.0 C6 A:J7R401 2.8 12.8 1.0 C4 A:J7R401 2.9 12.2 1.0 O A:THR190 3.6 14.8 1.0 O A:HOH731 3.6 15.2 1.0 NE2 A:GLN192 3.6 13.1 1.0 NE2 A:GLN189 3.7 20.8 1.0 O A:HOH564 3.7 14.3 1.0 OE1 A:GLN189 3.8 22.9 1.0 CD A:GLN189 3.9 20.2 1.0 CG A:GLN192 3.9 12.9 1.0 O A:ARG188 3.9 12.6 1.0 CE A:MET165 4.0 21.3 1.0 N A:THR190 4.0 15.5 1.0 C3 A:J7R401 4.1 11.9 1.0 C7 A:J7R401 4.1 14.3 1.0 CA A:GLN189 4.2 16.5 1.0 CD A:GLN192 4.3 14.2 1.0 O A:HOH616 4.6 14.7 1.0 C A:THR190 4.6 14.5 1.0 C8 A:J7R401 4.7 14.7 1.0 C A:GLN189 4.7 16.7 1.0 C A:ARG188 4.8 16.6 1.0 O A:GLN192 4.9 14.3 1.0 CD2 A:LEU167 4.9 15.4 1.0 CA A:THR190 5.0 17.6 1.0 O A:GLU166 5.0 11.3 1.0 O A:HOH629 5.0 22.8 1.0 N A:GLN189 5.0 18.0 1.0

L.Zhang, X.Xie, H.Luo, R.Qian, Y.Yang, H.Yu, J.Huang, P.Y.Shi, Q.Hu. Resistance Mechanisms of Sars-Cov-2 3CLPRO to the Non-Covalent Inhibitor Wu-04. Cell Discov V. 10 40 2024.
ISSN: ESSN 2056-5968
PubMed: 38594245
DOI: 10.1038/S41421-024-00673-0