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Fluorine in PDB 8huw: Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622, PDB code: 8huw was solved by J.Wang, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.43 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.888, 99.11, 59.235, 90, 108.61, 90
R / Rfree (%) 19.6 / 22.8

Other elements in 8huw:

The structure of Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with S217622 (pdb code 8huw). 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 K90R Mutant in Complex with S217622, PDB code: 8huw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:30.3
occ:1.00
F28 A:7YY401 0.0 30.3 1.0
C27 A:7YY401 1.4 28.9 1.0
C26 A:7YY401 2.4 23.9 1.0
C29 A:7YY401 2.4 28.8 1.0
C25 A:7YY401 2.8 24.7 1.0
CG A:GLN189 3.2 37.1 1.0
CB A:GLN189 3.3 32.4 1.0
CA A:GLN189 3.3 32.4 1.0
O A:HOH530 3.5 29.4 1.0
NE2 A:GLN189 3.6 39.3 1.0
C30 A:7YY401 3.6 27.6 1.0
C34 A:7YY401 3.6 25.6 1.0
CD A:GLN189 3.8 37.6 1.0
N A:GLN189 4.0 32.1 1.0
C32 A:7YY401 4.1 25.1 1.0
N24 A:7YY401 4.2 27.0 1.0
O A:ARG188 4.2 30.4 1.0
C A:ARG188 4.4 34.1 1.0
CB A:MET165 4.4 26.0 1.0
C A:GLN189 4.5 36.4 1.0
O36 A:7YY401 4.5 23.9 1.0
NE2 A:HIS41 4.6 28.6 1.0
F31 A:7YY401 4.8 33.8 1.0
OE1 A:GLN189 4.8 40.9 1.0
SD A:MET165 4.8 32.8 1.0
CE1 A:HIS41 4.9 28.9 1.0
C35 A:7YY401 4.9 24.7 1.0
N12 A:7YY401 5.0 24.9 1.0
N A:THR190 5.0 37.1 1.0

Fluorine binding site 2 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:33.8
occ:1.00
F31 A:7YY401 0.0 33.8 1.0
C30 A:7YY401 1.4 27.6 1.0
C32 A:7YY401 2.3 25.1 1.0
C29 A:7YY401 2.4 28.8 1.0
F33 A:7YY401 2.7 24.3 1.0
CB A:ASP187 3.0 28.1 1.0
CA A:ASP187 3.1 28.0 1.0
C A:ASP187 3.3 32.1 1.0
ND1 A:HIS41 3.5 27.6 1.0
O A:ASP187 3.6 27.2 1.0
C34 A:7YY401 3.6 25.6 1.0
C27 A:7YY401 3.6 28.9 1.0
CG A:HIS41 3.8 26.7 1.0
N A:ARG188 3.9 29.4 1.0
CE1 A:HIS41 3.9 28.9 1.0
SD A:MET165 4.0 32.8 1.0
C26 A:7YY401 4.1 23.9 1.0
CB A:HIS41 4.1 21.4 1.0
O A:HOH539 4.2 19.7 1.0
CD2 A:HIS41 4.3 28.1 1.0
NE2 A:HIS41 4.4 28.6 1.0
CG A:ASP187 4.4 26.2 1.0
N A:ASP187 4.5 25.4 1.0
CB A:HIS164 4.5 20.4 1.0
ND1 A:HIS164 4.6 23.4 1.0
OH A:TYR54 4.6 28.4 1.0
CA A:ARG188 4.7 32.2 1.0
O A:VAL186 4.7 26.8 1.0
F28 A:7YY401 4.8 30.3 1.0
C A:ARG188 4.8 34.1 1.0
O A:ARG188 4.8 30.4 1.0
CB A:MET165 4.8 26.0 1.0
OD2 A:ASP187 4.9 26.0 1.0

Fluorine binding site 3 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:24.3
occ:1.00
F33 A:7YY401 0.0 24.3 1.0
C32 A:7YY401 1.4 25.1 1.0
C30 A:7YY401 2.4 27.6 1.0
C34 A:7YY401 2.4 25.6 1.0
F31 A:7YY401 2.7 33.8 1.0
O A:HIS164 3.2 23.9 1.0
SG A:CYS145 3.4 21.8 1.0
CB A:HIS41 3.4 21.4 1.0
CG A:HIS41 3.5 26.7 1.0
C29 A:7YY401 3.6 28.8 1.0
C26 A:7YY401 3.7 23.9 1.0
CB A:HIS164 3.7 20.4 1.0
C A:HIS164 3.7 22.4 1.0
CD2 A:HIS41 3.8 28.1 1.0
CA A:HIS164 3.8 18.2 1.0
ND1 A:HIS164 4.0 23.4 1.0
C27 A:7YY401 4.1 28.9 1.0
O A:HOH539 4.1 19.7 1.0
CG A:HIS164 4.2 21.8 1.0
ND1 A:HIS41 4.2 27.6 1.0
CL2 A:7YY401 4.4 26.1 1.0
NE2 A:HIS41 4.5 28.6 1.0
CB A:PRO39 4.6 17.0 1.0
N A:MET165 4.7 22.6 1.0
CE1 A:HIS41 4.7 28.9 1.0
CB A:MET165 4.8 26.0 1.0
CB A:CYS145 4.9 20.1 1.0
CA A:HIS41 4.9 22.2 1.0
CB A:ASP187 4.9 28.1 1.0
C25 A:7YY401 5.0 24.7 1.0

Fluorine binding site 4 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:25.8
occ:1.00
F28 B:7YY401 0.0 25.8 1.0
C27 B:7YY401 1.4 23.7 1.0
C26 B:7YY401 2.4 23.5 1.0
C29 B:7YY401 2.4 25.9 1.0
C25 B:7YY401 2.8 23.3 1.0
CA B:GLN189 3.4 28.2 1.0
CG B:GLN189 3.5 34.7 1.0
CB B:GLN189 3.5 29.5 1.0
O B:HOH532 3.6 27.2 1.0
C30 B:7YY401 3.6 24.9 1.0
C34 B:7YY401 3.6 24.6 1.0
N B:GLN189 4.0 26.8 1.0
O B:ARG188 4.1 24.1 1.0
C32 B:7YY401 4.1 22.9 1.0
N24 B:7YY401 4.2 22.6 1.0
CE B:MET165 4.3 21.9 1.0
C B:ARG188 4.3 26.8 1.0
CD B:GLN189 4.5 34.8 1.0
NE2 B:HIS41 4.5 26.0 1.0
O36 B:7YY401 4.6 21.3 1.0
C B:GLN189 4.7 31.9 1.0
CB B:MET165 4.7 21.5 1.0
F31 B:7YY401 4.8 29.2 1.0
OE1 B:GLN189 4.8 38.6 1.0
C35 B:7YY401 4.9 20.8 1.0
N12 B:7YY401 5.0 21.2 1.0

Fluorine binding site 5 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:29.2
occ:1.00
F31 B:7YY401 0.0 29.2 1.0
C30 B:7YY401 1.4 24.9 1.0
C32 B:7YY401 2.3 22.9 1.0
C29 B:7YY401 2.4 25.9 1.0
F33 B:7YY401 2.7 21.3 1.0
CA B:ASP187 3.0 21.6 1.0
CB B:ASP187 3.0 21.0 1.0
C B:ASP187 3.2 24.5 1.0
CE B:MET165 3.3 21.9 1.0
ND1 B:HIS41 3.6 22.4 1.0
N B:ARG188 3.6 24.0 1.0
O B:ASP187 3.6 23.3 1.0
C34 B:7YY401 3.6 24.6 1.0
C27 B:7YY401 3.6 23.7 1.0
CG B:HIS41 3.7 23.9 1.0
CE1 B:HIS41 3.8 28.0 1.0
CD2 B:HIS41 4.1 24.1 1.0
C26 B:7YY401 4.1 23.5 1.0
NE2 B:HIS41 4.1 26.0 1.0
CB B:HIS41 4.2 20.4 1.0
N B:ASP187 4.4 21.7 1.0
CG B:ASP187 4.5 22.2 1.0
OH B:TYR54 4.5 25.6 1.0
CA B:ARG188 4.5 25.2 1.0
CD2 B:HIS164 4.6 17.0 1.0
C B:ARG188 4.6 26.8 1.0
O B:VAL186 4.6 23.7 1.0
O B:ARG188 4.7 24.1 1.0
SD B:MET165 4.7 41.2 1.0
CB B:HIS164 4.7 18.8 1.0
F28 B:7YY401 4.8 25.8 1.0
CB B:MET165 4.9 21.5 1.0
C B:VAL186 5.0 21.9 1.0

Fluorine binding site 6 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:21.3
occ:1.00
F33 B:7YY401 0.0 21.3 1.0
C32 B:7YY401 1.4 22.9 1.0
C30 B:7YY401 2.4 24.9 1.0
C34 B:7YY401 2.4 24.6 1.0
F31 B:7YY401 2.7 29.2 1.0
O B:HIS164 3.3 19.7 1.0
SG B:CYS145 3.4 20.5 1.0
CB B:HIS41 3.5 20.4 1.0
CG B:HIS41 3.5 23.9 1.0
CD2 B:HIS41 3.6 24.1 1.0
C29 B:7YY401 3.6 25.9 1.0
C26 B:7YY401 3.6 23.5 1.0
C B:HIS164 3.8 17.0 1.0
CB B:HIS164 3.8 18.8 1.0
CD2 B:HIS164 3.9 17.0 1.0
CA B:HIS164 3.9 17.2 1.0
C27 B:7YY401 4.1 23.7 1.0
CG B:HIS164 4.1 19.3 1.0
ND1 B:HIS41 4.3 22.4 1.0
NE2 B:HIS41 4.4 26.0 1.0
CL2 B:7YY401 4.4 22.8 1.0
N B:MET165 4.7 16.2 1.0
CE1 B:HIS41 4.8 28.0 1.0
CB B:PRO39 4.8 16.8 1.0
CB B:ASP187 4.9 21.0 1.0
C25 B:7YY401 4.9 23.3 1.0
CB B:MET165 4.9 21.5 1.0
CA B:HIS41 4.9 22.4 1.0
CE B:MET165 5.0 21.9 1.0
CB B:CYS145 5.0 21.4 1.0
N24 B:7YY401 5.0 22.6 1.0

Reference:

J.Wang, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 To Be Published.
Page generated: Wed Jul 16 05:26:50 2025

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