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Fluorine in PDB 8huv: Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622, PDB code: 8huv was solved by P.Zeng, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.98 / 1.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.368, 99.404, 59.002, 90, 108.24, 90
R / Rfree (%) 20.7 / 24.7

Other elements in 8huv:

The structure of Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 (pdb code 8huv). 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 Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622, PDB code: 8huv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8huv

Go back to Fluorine Binding Sites List in 8huv
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant 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 Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:36.6
occ:1.00
 F28 A:7YY401 0.0 36.6 1.0
C27 A:7YY401 1.3 36.8 1.0
C26 A:7YY401 2.3 34.0 1.0
C29 A:7YY401 2.4 38.3 1.0
C25 A:7YY401 2.7 30.5 1.0
CA A:GLN189 3.3 43.8 1.0
CB A:GLN189 3.4 41.2 1.0
C30 A:7YY401 3.6 35.9 1.0
C34 A:7YY401 3.6 35.6 1.0
N A:GLN189 4.0 42.5 1.0
C32 A:7YY401 4.1 34.7 1.0
N24 A:7YY401 4.1 34.5 1.0
O A:ARG188 4.2 44.1 1.0
C A:ARG188 4.4 43.8 1.0
O36 A:7YY401 4.4 34.4 1.0
NE2 A:HIS41 4.6 33.0 1.0
CB A:MET165 4.6 37.6 1.0
C A:GLN189 4.6 49.7 1.0
CG A:MET165 4.7 40.2 1.0
F31 A:7YY401 4.7 41.2 1.0
SD A:MET165 4.8 45.0 1.0
C35 A:7YY401 4.8 35.1 1.0
N12 A:7YY401 4.9 33.4 1.0
CE1 A:HIS41 5.0 37.0 1.0

Fluorine binding site 2 out of 6 in 8huv

Go back to Fluorine Binding Sites List in 8huv
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant 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 Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:41.2
occ:1.00
 F31 A:7YY401 0.0 41.2 1.0
C30 A:7YY401 1.4 35.9 1.0
C29 A:7YY401 2.3 38.3 1.0
C32 A:7YY401 2.4 34.7 1.0
F33 A:7YY401 2.7 28.8 1.0
CA A:ASP187 3.0 35.8 1.0
CB A:ASP187 3.0 31.3 1.0
C A:ASP187 3.1 38.1 1.0
ND1 A:HIS41 3.4 37.7 1.0
O A:ASP187 3.5 37.3 1.0
C27 A:7YY401 3.6 36.8 1.0
C34 A:7YY401 3.6 35.6 1.0
N A:ARG188 3.7 42.2 1.0
CG A:MET165 3.7 40.2 1.0
CG A:HIS41 3.7 33.5 1.0
SD A:MET165 3.7 45.0 1.0
CE1 A:HIS41 3.8 37.0 1.0
C26 A:7YY401 4.1 34.0 1.0
CD2 A:HIS41 4.2 35.4 1.0
CB A:HIS41 4.2 31.1 1.0
NE2 A:HIS41 4.2 33.0 1.0
O A:HOH508 4.3 30.3 1.0
CG A:ASP187 4.4 35.4 1.0
N A:ASP187 4.4 32.0 1.0
CA A:ARG188 4.4 40.8 1.0
C A:ARG188 4.6 43.8 1.0
O A:ARG188 4.7 44.1 1.0
O A:VAL186 4.7 34.9 1.0
CB A:HIS164 4.7 30.0 1.0
F28 A:7YY401 4.7 36.6 1.0
OH A:TYR54 4.7 35.6 1.0
CD2 A:HIS164 4.7 26.8 1.0
OD2 A:ASP187 4.9 37.6 1.0
CB A:MET165 4.9 37.6 1.0
C A:VAL186 5.0 33.6 1.0

Fluorine binding site 3 out of 6 in 8huv

Go back to Fluorine Binding Sites List in 8huv
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant 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 Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:28.8
occ:1.00
 F33 A:7YY401 0.0 28.8 1.0
C32 A:7YY401 1.4 34.7 1.0
C30 A:7YY401 2.4 35.9 1.0
C34 A:7YY401 2.4 35.6 1.0
F31 A:7YY401 2.7 41.2 1.0
CB A:HIS41 3.4 31.1 1.0
CG A:HIS41 3.4 33.5 1.0
O A:HIS164 3.4 32.6 1.0
SG A:CYS145 3.4 29.8 1.0
CD2 A:HIS41 3.6 35.4 1.0
C29 A:7YY401 3.6 38.3 1.0
C26 A:7YY401 3.6 34.0 1.0
CB A:HIS164 3.8 30.0 1.0
C A:HIS164 3.8 32.5 1.0
CA A:HIS164 3.9 27.7 1.0
CD2 A:HIS164 4.0 26.8 1.0
C27 A:7YY401 4.1 36.8 1.0
O A:HOH508 4.1 30.3 1.0
ND1 A:HIS41 4.1 37.7 1.0
CG A:HIS164 4.2 29.8 1.0
CG A:MET165 4.2 40.2 1.0
CL2 A:7YY401 4.2 31.3 1.0
NE2 A:HIS41 4.4 33.0 1.0
CB A:PRO39 4.6 25.0 1.0
CE1 A:HIS41 4.7 37.0 1.0
CB A:ASP187 4.8 31.3 1.0
N A:MET165 4.8 27.1 1.0
CA A:HIS41 4.9 33.0 1.0
CB A:CYS145 4.9 27.3 1.0
C25 A:7YY401 5.0 30.5 1.0

Fluorine binding site 4 out of 6 in 8huv

Go back to Fluorine Binding Sites List in 8huv
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant 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 Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.8
occ:1.00
 F28 B:7YY401 0.0 33.8 1.0
C27 B:7YY401 1.4 30.9 1.0
C29 B:7YY401 2.3 27.9 1.0
C26 B:7YY401 2.4 29.2 1.0
C25 B:7YY401 2.9 28.6 1.0
CA B:GLN189 3.3 36.7 1.0
O B:HOH512 3.4 33.6 1.0
CB B:GLN189 3.4 34.6 1.0
C30 B:7YY401 3.6 26.6 1.0
CG B:GLN189 3.6 39.3 1.0
C34 B:7YY401 3.7 28.5 1.0
O B:ARG188 3.9 30.9 1.0
N B:GLN189 3.9 34.9 1.0
CE B:MET165 4.0 41.6 1.0
C32 B:7YY401 4.1 28.7 1.0
C B:ARG188 4.2 36.8 1.0
N24 B:7YY401 4.3 31.5 1.0
C B:GLN189 4.5 38.7 1.0
CD B:GLN189 4.6 41.9 1.0
CB B:MET165 4.6 30.5 1.0
NE2 B:HIS41 4.6 35.6 1.0
OE1 B:GLN189 4.6 44.6 1.0
F31 B:7YY401 4.7 31.7 1.0
O36 B:7YY401 4.7 26.2 1.0
N B:THR190 4.8 34.4 1.0

Fluorine binding site 5 out of 6 in 8huv

Go back to Fluorine Binding Sites List in 8huv
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant 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 Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:31.7
occ:1.00
 F31 B:7YY401 0.0 31.7 1.0
C30 B:7YY401 1.3 26.6 1.0
C29 B:7YY401 2.3 27.9 1.0
C32 B:7YY401 2.3 28.7 1.0
F33 B:7YY401 2.7 27.5 1.0
CA B:ASP187 2.9 26.9 1.0
C B:ASP187 3.1 31.8 1.0
CB B:ASP187 3.1 28.3 1.0
N B:ARG188 3.4 37.3 1.0
C27 B:7YY401 3.6 30.9 1.0
O B:ASP187 3.6 34.1 1.0
C34 B:7YY401 3.6 28.5 1.0
ND1 B:HIS41 3.6 34.0 1.0
CE1 B:HIS41 3.9 32.7 1.0
CG B:HIS41 3.9 27.4 1.0
SD B:MET165 4.1 38.3 1.0
C26 B:7YY401 4.1 29.2 1.0
NE2 B:HIS41 4.2 35.6 1.0
CD2 B:HIS41 4.2 29.6 1.0
N B:ASP187 4.3 26.4 1.0
CA B:ARG188 4.3 30.3 1.0
CE B:MET165 4.4 41.6 1.0
O B:ARG188 4.4 30.9 1.0
C B:ARG188 4.4 36.8 1.0
O B:HOH526 4.5 26.0 1.0
CB B:HIS41 4.5 29.6 1.0
O B:VAL186 4.5 29.4 1.0
CG B:ASP187 4.5 27.9 1.0
CD2 B:HIS164 4.6 26.2 1.0
OH B:TYR54 4.6 30.7 1.0
F28 B:7YY401 4.7 33.8 1.0
CB B:MET165 4.8 30.5 1.0
C B:VAL186 4.8 29.5 1.0
CB B:HIS164 4.9 28.3 1.0

Fluorine binding site 6 out of 6 in 8huv

Go back to Fluorine Binding Sites List in 8huv
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant 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 Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:27.5
occ:1.00
 F33 B:7YY401 0.0 27.5 1.0
C32 B:7YY401 1.4 28.7 1.0
C30 B:7YY401 2.3 26.6 1.0
C34 B:7YY401 2.4 28.5 1.0
F31 B:7YY401 2.7 31.7 1.0
O B:HIS164 3.4 23.9 1.0
CG B:HIS41 3.4 27.4 1.0
CB B:HIS41 3.5 29.6 1.0
SG B:CYS145 3.5 25.8 1.0
CD2 B:HIS41 3.6 29.6 1.0
C29 B:7YY401 3.6 27.9 1.0
C26 B:7YY401 3.7 29.2 1.0
CD2 B:HIS164 3.8 26.2 1.0
C B:HIS164 3.8 22.1 1.0
CB B:HIS164 3.9 28.3 1.0
CA B:HIS164 4.0 22.8 1.0
CG B:HIS164 4.1 26.6 1.0
C27 B:7YY401 4.1 30.9 1.0
O B:HOH526 4.1 26.0 1.0
ND1 B:HIS41 4.1 34.0 1.0
NE2 B:HIS41 4.3 35.6 1.0
CL2 B:7YY401 4.6 29.5 1.0
CE1 B:HIS41 4.6 32.7 1.0
CB B:ASP187 4.7 28.3 1.0
N B:MET165 4.7 24.8 1.0
CB B:MET165 4.9 30.5 1.0
CB B:PRO39 4.9 24.7 1.0
NE2 B:HIS164 4.9 23.6 1.0
C25 B:7YY401 4.9 28.6 1.0
CA B:HIS41 5.0 25.6 1.0

Reference:

P.Zeng, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with S217622 To Be Published.
Page generated: Wed Jul 16 05:26:19 2025

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