Fluorine in PDB 8hut: Crystal Structure of Mers Main Protease in Complex with S217622

The structure of Crystal Structure of Mers Main Protease in Complex with S217622, PDB code: 8hut was solved by C.Lin, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.36 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.201, 95.284, 98.678, 90, 90, 90
R / Rfree (%)	21.4 / 25.4

The structure of Crystal Structure of Mers Main Protease in Complex with S217622 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Mers Main Protease in Complex with S217622 (pdb code 8hut). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Mers Main Protease in Complex with S217622, PDB code: 8hut:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Mers Main Protease in Complex with S217622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:37.6 occ:1.00 F28 A:7YY401 0.0 37.6 1.0 C27 A:7YY401 1.4 35.1 1.0 C29 A:7YY401 2.4 31.9 1.0 C26 A:7YY401 2.4 31.4 1.0 C25 A:7YY401 2.9 29.5 1.0 NE2 A:GLN192 3.4 57.0 1.0 CD A:GLN192 3.4 54.0 1.0 OE1 A:GLN192 3.4 59.0 1.0 C30 A:7YY401 3.6 31.6 1.0 C34 A:7YY401 3.7 29.3 1.0 O A:HOH527 3.7 30.7 1.0 CA A:GLN192 3.7 44.9 1.0 CB A:GLN192 3.8 45.0 1.0 N A:GLN192 3.9 42.3 1.0 O A:LYS191 4.0 38.3 1.0 C A:LYS191 4.1 39.9 1.0 C32 A:7YY401 4.1 30.6 1.0 CG A:GLN192 4.2 50.5 1.0 N24 A:7YY401 4.3 29.0 1.0 NE2 A:HIS41 4.5 31.8 1.0 CE1 A:HIS41 4.7 32.8 1.0 F31 A:7YY401 4.8 34.6 1.0 O36 A:7YY401 4.8 27.9 1.0 N12 A:7YY401 5.0 29.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Mers Main Protease in Complex with S217622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.6 occ:1.00 F31 A:7YY401 0.0 34.6 1.0 C30 A:7YY401 1.4 31.6 1.0 C32 A:7YY401 2.4 30.6 1.0 C29 A:7YY401 2.4 31.9 1.0 F33 A:7YY401 2.8 27.4 1.0 C A:ASP190 3.1 31.9 1.0 CB A:ASP190 3.1 26.3 1.0 CA A:ASP190 3.2 30.2 1.0 O A:ASP190 3.3 31.7 1.0 ND1 A:HIS41 3.3 30.8 1.0 CG A:HIS41 3.4 28.2 1.0 N A:LYS191 3.5 32.0 1.0 CB A:HIS41 3.6 28.2 1.0 C34 A:7YY401 3.6 29.3 1.0 C27 A:7YY401 3.6 35.1 1.0 CE1 A:HIS41 4.0 32.8 1.0 CG A:MET168 4.0 34.4 1.0 CD2 A:HIS41 4.1 31.2 1.0 OE1 A:GLN167 4.1 28.3 1.0 SD A:MET168 4.1 37.3 1.0 O A:HOH534 4.1 27.2 1.0 C26 A:7YY401 4.1 31.4 1.0 CA A:LYS191 4.2 39.9 1.0 OH A:TYR54 4.2 37.8 1.0 CG A:ASP190 4.3 30.0 1.0 NE2 A:HIS41 4.4 31.8 1.0 OD2 A:ASP190 4.6 30.9 1.0 N A:ASP190 4.6 31.9 1.0 F28 A:7YY401 4.8 37.6 1.0 C A:LYS191 4.8 39.9 1.0 CA A:HIS41 4.9 26.1 1.0 O A:LYS191 5.0 38.3 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Mers Main Protease in Complex with S217622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:27.4 occ:1.00 F33 A:7YY401 0.0 27.4 1.0 C32 A:7YY401 1.4 30.6 1.0 C34 A:7YY401 2.4 29.3 1.0 C30 A:7YY401 2.4 31.6 1.0 F31 A:7YY401 2.8 34.6 1.0 OE1 A:GLN167 3.2 28.3 1.0 O A:GLN167 3.3 24.6 1.0 CB A:HIS41 3.4 28.2 1.0 C26 A:7YY401 3.6 31.4 1.0 CG A:HIS41 3.6 28.2 1.0 C29 A:7YY401 3.7 31.9 1.0 CD2 A:HIS41 3.8 31.2 1.0 C A:GLN167 3.9 27.4 1.0 CG A:MET168 4.1 34.4 1.0 CA A:GLN167 4.1 23.0 1.0 C27 A:7YY401 4.1 35.1 1.0 CL2 A:7YY401 4.2 27.6 1.0 CB A:GLN167 4.2 24.0 1.0 O A:HOH534 4.3 27.2 1.0 CD A:GLN167 4.3 26.5 1.0 ND1 A:HIS41 4.5 30.8 1.0 CB A:PRO39 4.7 23.9 1.0 NE2 A:HIS41 4.7 31.8 1.0 CB A:ALA148 4.7 30.1 1.0 N A:MET168 4.8 25.8 1.0 CG A:GLN167 4.9 23.4 1.0 C25 A:7YY401 4.9 29.5 1.0 CA A:HIS41 4.9 26.1 1.0 N24 A:7YY401 4.9 29.0 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Mers Main Protease in Complex with S217622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:35.6 occ:1.00 F28 B:7YY401 0.0 35.6 1.0 C27 B:7YY401 1.4 31.1 1.0 C29 B:7YY401 2.4 31.0 1.0 C26 B:7YY401 2.4 27.2 1.0 C25 B:7YY401 2.9 27.5 1.0 CB B:GLN192 3.3 43.8 1.0 C30 B:7YY401 3.6 32.5 1.0 C34 B:7YY401 3.6 28.3 1.0 CA B:GLN192 3.7 42.2 1.0 N B:GLN192 4.0 38.1 1.0 O B:LYS191 4.1 34.6 1.0 C32 B:7YY401 4.1 28.8 1.0 C B:LYS191 4.2 37.2 1.0 NE2 B:HIS41 4.2 27.9 1.0 N24 B:7YY401 4.3 30.0 1.0 OE1 B:GLN192 4.3 56.3 1.0 CG B:GLN192 4.5 52.3 1.0 CE1 B:HIS41 4.6 30.2 1.0 CG B:MET168 4.7 28.0 1.0 F31 B:7YY401 4.7 32.1 1.0 O36 B:7YY401 4.8 24.5 1.0 CD B:GLN192 4.9 53.3 1.0 N12 B:7YY401 4.9 25.8 1.0 SD B:MET168 5.0 36.0 1.0 CD2 B:HIS41 5.0 27.7 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Mers Main Protease in Complex with S217622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:32.1 occ:1.00 F31 B:7YY401 0.0 32.1 1.0 C30 B:7YY401 1.4 32.5 1.0 C29 B:7YY401 2.4 31.0 1.0 C32 B:7YY401 2.4 28.8 1.0 F33 B:7YY401 2.8 25.8 1.0 C B:ASP190 3.0 30.7 1.0 CA B:ASP190 3.1 29.2 1.0 CB B:ASP190 3.1 29.4 1.0 O B:ASP190 3.1 30.8 1.0 ND1 B:HIS41 3.4 30.6 1.0 CG B:HIS41 3.4 30.0 1.0 N B:LYS191 3.5 31.4 1.0 C27 B:7YY401 3.6 31.1 1.0 CB B:HIS41 3.7 27.6 1.0 C34 B:7YY401 3.7 28.3 1.0 CE1 B:HIS41 3.9 30.2 1.0 CD2 B:HIS41 4.0 27.7 1.0 CG B:MET168 4.1 28.0 1.0 SD B:MET168 4.1 36.0 1.0 OE1 B:GLN167 4.1 26.9 1.0 O B:HOH526 4.1 24.9 1.0 C26 B:7YY401 4.2 27.2 1.0 CA B:LYS191 4.2 36.2 1.0 NE2 B:HIS41 4.3 27.9 1.0 CG B:ASP190 4.3 30.8 1.0 OH B:TYR54 4.3 32.2 1.0 N B:ASP190 4.6 26.8 1.0 OD2 B:ASP190 4.6 27.6 1.0 C B:LYS191 4.7 37.2 1.0 F28 B:7YY401 4.7 35.6 1.0 CE B:MET168 4.8 30.5 1.0 O B:LYS191 4.8 34.6 1.0 CA B:HIS41 4.9 25.1 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Mers Main Protease in Complex with S217622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:25.8 occ:1.00 F33 B:7YY401 0.0 25.8 1.0 C32 B:7YY401 1.4 28.8 1.0 C30 B:7YY401 2.4 32.5 1.0 C34 B:7YY401 2.4 28.3 1.0 F31 B:7YY401 2.8 32.1 1.0 OE1 B:GLN167 3.3 26.9 1.0 O B:GLN167 3.3 21.5 1.0 CB B:HIS41 3.4 27.6 1.0 CG B:HIS41 3.6 30.0 1.0 C29 B:7YY401 3.6 31.0 1.0 C26 B:7YY401 3.6 27.2 1.0 CD2 B:HIS41 3.7 27.7 1.0 C B:GLN167 3.9 23.1 1.0 C27 B:7YY401 4.1 31.1 1.0 CG B:MET168 4.1 28.0 1.0 CA B:GLN167 4.1 23.8 1.0 O B:HOH526 4.2 24.9 1.0 CB B:GLN167 4.2 22.6 1.0 CL2 B:7YY401 4.3 26.6 1.0 CD B:GLN167 4.4 25.6 1.0 ND1 B:HIS41 4.5 30.6 1.0 NE2 B:HIS41 4.6 27.9 1.0 CB B:PRO39 4.7 22.1 1.0 CB B:ALA148 4.8 25.8 1.0 CA B:HIS41 4.9 25.1 1.0 CG B:GLN167 4.9 23.2 1.0 C25 B:7YY401 4.9 27.5 1.0 N B:MET168 4.9 23.6 1.0 CB B:ASP190 5.0 29.4 1.0 CE1 B:HIS41 5.0 30.2 1.0 N24 B:7YY401 5.0 30.0 1.0

C.Lin, J.Zhang, J.Li. Crystal Structure of Mers Main Protease in Complex with S217622 To Be Published.