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

The structure of Crystal Structure of Mers-Cov 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04, PDB code: 7ene 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)	29.18 / 2.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.755, 112.952, 92.355, 90, 91.32, 90
R / Rfree (%)	23.5 / 27.5

The binding sites of Bromine atom in the Crystal Structure of Mers-Cov 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04 (pdb code 7ene). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Mers-Cov 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04, PDB code: 7ene:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Mers-Cov 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 Mers-Cov 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:45.9 occ:1.00 BR1 A:J7R401 0.0 45.9 1.0 C5 A:J7R401 1.9 40.9 1.0 C4 A:J7R401 2.9 36.6 1.0 C6 A:J7R401 2.9 40.5 1.0 O A:VAL193 3.1 26.4 1.0 O A:LYS191 3.6 31.7 1.0 N A:VAL193 3.9 29.9 1.0 CA A:GLN192 4.1 29.7 1.0 C A:VAL193 4.2 26.2 1.0 C3 A:J7R401 4.2 33.7 1.0 C7 A:J7R401 4.2 41.3 1.0 NE2 A:GLN195 4.3 35.1 1.0 CD2 A:LEU170 4.3 26.3 1.0 C A:GLN192 4.4 28.8 1.0 CE A:MET168 4.5 28.6 1.0 C A:LYS191 4.5 31.3 1.0 CG A:GLN192 4.6 32.5 1.0 C8 A:J7R401 4.7 36.0 1.0 CA A:VAL193 4.7 27.2 1.0 N A:GLN192 4.8 30.3 1.0 SD A:MET168 4.8 28.1 1.0 O A:GLU169 4.9 21.3 1.0 CG A:GLN195 4.9 20.6 1.0 CB A:GLN192 5.0 31.1 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Mers-Cov 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 Mers-Cov 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:67.6 occ:1.00 BR1 B:J7R401 0.0 67.6 1.0 C5 B:J7R401 1.9 57.1 1.0 C6 B:J7R401 2.9 53.8 1.0 C4 B:J7R401 2.9 51.2 1.0 O B:VAL193 3.3 51.0 1.0 O B:LYS191 3.6 50.4 1.0 CG B:GLN195 3.7 48.0 1.0 N B:VAL193 3.8 53.9 1.0 CA B:GLN192 4.0 55.1 1.0 C7 B:J7R401 4.2 50.3 1.0 CE B:MET168 4.2 48.6 1.0 C3 B:J7R401 4.2 45.6 1.0 CD2 B:LEU170 4.2 36.9 1.0 C B:GLN192 4.4 54.6 1.0 C B:VAL193 4.4 53.4 1.0 C B:LYS191 4.4 49.0 1.0 NE2 B:GLN195 4.6 46.8 1.0 CB B:GLN195 4.6 49.7 1.0 N B:GLN192 4.6 52.0 1.0 C8 B:J7R401 4.7 45.4 1.0 CD B:GLN195 4.7 47.2 1.0 CA B:VAL193 4.8 54.4 1.0 CB B:GLN192 5.0 61.4 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Mers-Cov 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 3 of Crystal Structure of Mers-Cov 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br401 b:66.2 occ:1.00 BR1 C:J7R401 0.0 66.2 1.0 C5 C:J7R401 1.9 59.1 1.0 C4 C:J7R401 2.8 55.2 1.0 C6 C:J7R401 2.9 56.9 1.0 O C:VAL193 3.0 54.6 1.0 O C:LYS191 3.6 48.4 1.0 N C:VAL193 3.9 49.8 1.0 C C:VAL193 4.1 54.5 1.0 C3 C:J7R401 4.1 51.0 1.0 CD2 C:LEU170 4.1 24.3 1.0 CA C:GLN192 4.2 47.1 1.0 C7 C:J7R401 4.2 56.0 1.0 NE2 C:GLN195 4.3 62.3 1.0 C C:GLN192 4.5 47.7 1.0 C C:LYS191 4.5 48.2 1.0 CG C:GLN192 4.6 44.4 1.0 C8 C:J7R401 4.7 51.6 1.0 CA C:VAL193 4.7 51.1 1.0 N C:GLN192 4.9 48.2 1.0 CG C:GLN195 4.9 63.3 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Mers-Cov 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 4 of Crystal Structure of Mers-Cov 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-04 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br401 b:53.1 occ:1.00 BR1 D:J7R401 0.0 53.1 1.0 C5 D:J7R401 1.9 48.5 1.0 C4 D:J7R401 2.9 44.4 1.0 C6 D:J7R401 2.9 47.5 1.0 O D:VAL193 3.1 64.0 1.0 CE D:MET168 3.8 51.9 1.0 O D:LYS191 3.8 44.2 1.0 N D:VAL193 4.1 58.4 1.0 C D:VAL193 4.1 63.8 1.0 NE2 D:GLN195 4.1 57.3 1.0 C7 D:J7R401 4.2 46.6 1.0 C3 D:J7R401 4.2 41.3 1.0 CA D:GLN192 4.2 51.0 1.0 CD2 D:LEU170 4.4 33.0 1.0 C D:GLN192 4.6 55.6 1.0 CG D:GLN195 4.7 58.4 1.0 C D:LYS191 4.7 45.9 1.0 C8 D:J7R401 4.7 42.0 1.0 O D:GLU169 4.8 35.2 1.0 CA D:VAL193 4.8 60.2 1.0 CG D:GLN192 4.9 49.7 1.0 CD D:GLN195 4.9 57.1 1.0 N D:GLN192 4.9 47.4 1.0

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