Bromine in PDB 7en8: Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-04

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-04:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-04, PDB code: 7en8 was solved by N.Hou, C.Peng, Q.Hu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.00 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.83, 67.859, 167.557, 90, 90, 90
R / Rfree (%)	22.5 / 27.4

The binding sites of Bromine atom in the Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-04 (pdb code 7en8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-04, PDB code: 7en8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor 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 in Complex with the Non- Covalent Inhibitor Wu-04 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:16.4 occ:1.00 BR1 A:J7R401 0.0 16.4 1.0 C5 A:J7R401 1.9 9.3 1.0 C4 A:J7R401 2.8 11.6 1.0 C6 A:J7R401 2.8 9.6 1.0 NE2 A:GLN192 3.7 13.2 1.0 O A:THR190 3.7 9.9 1.0 NE2 A:GLN189 3.9 19.2 1.0 O A:ARG188 4.0 11.6 1.0 C3 A:J7R401 4.1 11.2 1.0 C7 A:J7R401 4.1 10.2 1.0 CE A:MET165 4.2 16.5 1.0 N A:THR190 4.2 12.2 1.0 CD A:GLN189 4.4 18.7 1.0 CD A:PRO168 4.5 18.9 1.0 OE1 A:GLN189 4.5 15.8 1.0 CA A:GLN189 4.5 13.7 1.0 CD A:GLN192 4.6 17.3 1.0 C8 A:J7R401 4.6 7.0 1.0 C A:THR190 4.7 15.6 1.0 O A:HOH647 4.7 12.3 1.0 C A:GLN189 4.8 14.3 1.0 CG A:PRO168 4.9 15.9 1.0 CG A:GLN192 4.9 20.8 1.0 O A:GLU166 5.0 8.5 1.0 C A:ARG188 5.0 13.5 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-04


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-04 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:21.6 occ:1.00 BR1 B:J7R401 0.0 21.6 1.0 C5 B:J7R401 1.9 18.1 1.0 C6 B:J7R401 2.8 14.1 1.0 C4 B:J7R401 2.9 16.0 1.0 O B:THR190 3.3 24.6 1.0 NE2 B:GLN192 3.5 16.3 1.0 NE2 B:GLN189 3.8 19.9 1.0 O B:ARG188 3.8 15.3 1.0 O B:HOH659 3.8 17.2 1.0 N B:THR190 4.0 21.0 1.0 C7 B:J7R401 4.1 15.5 1.0 C3 B:J7R401 4.1 12.8 1.0 CD B:GLN189 4.2 23.1 1.0 OE1 B:GLN189 4.3 24.7 1.0 C B:THR190 4.4 24.0 1.0 CD B:GLN192 4.4 13.9 1.0 CA B:GLN189 4.4 20.2 1.0 CG B:GLN192 4.5 25.9 1.0 C8 B:J7R401 4.7 16.3 1.0 CD2 B:LEU167 4.7 17.2 1.0 C B:GLN189 4.7 25.5 1.0 SD B:MET165 4.8 21.0 1.0 C B:ARG188 4.8 19.5 1.0 O B:HOH548 4.8 21.0 1.0 CA B:THR190 4.9 24.0 1.0 CB B:GLN192 4.9 23.5 1.0 O B:HOH551 5.0 13.7 1.0

N.Hou, C.Peng, Q.Hu. Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04 To Be Published.