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Fluorine in PDB 8hux: Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with S217622

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with S217622

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with S217622:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with S217622, PDB code: 8hux was solved by W.W.Li, 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 / 1.74
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.897, 99.379, 59.132, 90, 108.44, 90
R / Rfree (%) 20.7 / 24.5

Other elements in 8hux:

The structure of Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with S217622 (pdb code 8hux). 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 P132H Mutant in Complex with S217622, PDB code: 8hux:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hux

Go back to Fluorine Binding Sites List in 8hux
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:29.7
occ:1.00
F28 A:7YY401 0.0 29.7 1.0
C27 A:7YY401 1.4 26.6 1.0
C26 A:7YY401 2.4 22.0 1.0
C29 A:7YY401 2.4 25.9 1.0
C25 A:7YY401 2.8 23.7 1.0
O A:HOH556 3.1 33.1 1.0
CG A:GLN189 3.2 34.7 1.0
CA A:GLN189 3.2 33.8 1.0
CB A:GLN189 3.2 27.2 1.0
C30 A:7YY401 3.6 24.9 1.0
C34 A:7YY401 3.6 21.1 1.0
NE2 A:GLN189 3.6 37.7 1.0
CD A:GLN189 3.7 36.4 1.0
O A:HOH548 3.7 25.6 1.0
N A:GLN189 3.8 29.6 1.0
O A:ARG188 4.0 29.2 1.0
C32 A:7YY401 4.1 23.4 1.0
C A:ARG188 4.2 32.8 1.0
N24 A:7YY401 4.2 26.5 1.0
C A:GLN189 4.5 36.8 1.0
CB A:MET165 4.5 24.6 1.0
NE2 A:HIS41 4.5 23.2 1.0
O36 A:7YY401 4.5 23.1 1.0
OE1 A:GLN189 4.7 38.1 1.0
F31 A:7YY401 4.7 29.6 1.0
C35 A:7YY401 4.9 24.2 1.0
SD A:MET165 4.9 30.9 1.0
CE1 A:HIS41 4.9 26.5 1.0
N A:THR190 5.0 38.2 1.0

Fluorine binding site 2 out of 6 in 8hux

Go back to Fluorine Binding Sites List in 8hux
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:29.6
occ:1.00
F31 A:7YY401 0.0 29.6 1.0
C30 A:7YY401 1.4 24.9 1.0
C29 A:7YY401 2.4 25.9 1.0
C32 A:7YY401 2.4 23.4 1.0
F33 A:7YY401 2.7 21.9 1.0
CA A:ASP187 3.1 26.2 1.0
CB A:ASP187 3.1 22.0 1.0
C A:ASP187 3.1 30.3 1.0
ND1 A:HIS41 3.4 26.7 1.0
O A:ASP187 3.5 28.6 1.0
N A:ARG188 3.6 31.3 1.0
C27 A:7YY401 3.6 26.6 1.0
C34 A:7YY401 3.6 21.1 1.0
CG A:HIS41 3.7 21.7 1.0
CE1 A:HIS41 3.8 26.5 1.0
SD A:MET165 4.1 30.9 1.0
C26 A:7YY401 4.1 22.0 1.0
CB A:HIS41 4.2 22.0 1.0
CD2 A:HIS41 4.2 23.7 1.0
NE2 A:HIS41 4.2 23.2 1.0
CA A:ARG188 4.4 33.2 1.0
O A:HOH554 4.4 17.7 1.0
CG A:ASP187 4.4 25.4 1.0
N A:ASP187 4.5 25.1 1.0
ND1 A:HIS164 4.5 19.5 1.0
C A:ARG188 4.5 32.8 1.0
CB A:HIS164 4.6 18.9 1.0
O A:ARG188 4.6 29.2 1.0
OH A:TYR54 4.6 22.2 1.0
F28 A:7YY401 4.7 29.7 1.0
O A:VAL186 4.8 25.2 1.0
CB A:MET165 4.9 24.6 1.0
OD2 A:ASP187 4.9 24.4 1.0

Fluorine binding site 3 out of 6 in 8hux

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Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:21.9
occ:1.00
F33 A:7YY401 0.0 21.9 1.0
C32 A:7YY401 1.4 23.4 1.0
C30 A:7YY401 2.4 24.9 1.0
C34 A:7YY401 2.4 21.1 1.0
F31 A:7YY401 2.7 29.6 1.0
CB A:HIS41 3.4 22.0 1.0
O A:HIS164 3.4 19.9 1.0
CG A:HIS41 3.4 21.7 1.0
SG A:CYS145 3.5 17.2 1.0
CD2 A:HIS41 3.6 23.7 1.0
C29 A:7YY401 3.6 25.9 1.0
CB A:HIS164 3.7 18.9 1.0
C26 A:7YY401 3.7 22.0 1.0
C A:HIS164 3.8 19.7 1.0
CA A:HIS164 3.9 18.1 1.0
ND1 A:HIS164 3.9 19.5 1.0
ND1 A:HIS41 4.1 26.7 1.0
C27 A:7YY401 4.1 26.6 1.0
CG A:HIS164 4.1 19.1 1.0
O A:HOH554 4.2 17.7 1.0
CL2 A:7YY401 4.4 21.9 1.0
NE2 A:HIS41 4.4 23.2 1.0
CE1 A:HIS41 4.7 26.5 1.0
CB A:PRO39 4.7 14.0 1.0
N A:MET165 4.8 20.5 1.0
CA A:HIS41 4.9 21.0 1.0
CB A:MET165 5.0 24.6 1.0
CB A:ASP187 5.0 22.0 1.0
CB A:CYS145 5.0 15.3 1.0
C25 A:7YY401 5.0 23.7 1.0
CE1 A:HIS164 5.0 19.8 1.0

Fluorine binding site 4 out of 6 in 8hux

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Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:24.0
occ:1.00
F28 B:7YY401 0.0 24.0 1.0
C27 B:7YY401 1.4 18.9 1.0
C26 B:7YY401 2.4 15.7 1.0
C29 B:7YY401 2.4 18.7 1.0
C25 B:7YY401 2.8 18.0 1.0
CA B:GLN189 3.4 24.4 1.0
CG B:GLN189 3.5 28.3 1.0
O B:HOH554 3.5 22.6 1.0
CB B:GLN189 3.5 27.3 1.0
C30 B:7YY401 3.6 17.0 1.0
C34 B:7YY401 3.6 16.4 1.0
N B:GLN189 4.0 23.7 1.0
O B:ARG188 4.1 19.8 1.0
C32 B:7YY401 4.1 15.4 1.0
N24 B:7YY401 4.2 17.6 1.0
C B:ARG188 4.2 25.4 1.0
CB B:MET165 4.5 18.1 1.0
NE2 B:HIS41 4.6 23.8 1.0
C B:GLN189 4.6 28.0 1.0
O36 B:7YY401 4.7 15.7 1.0
CD B:GLN189 4.7 32.5 1.0
F31 B:7YY401 4.7 23.3 1.0
SD B:MET165 4.8 24.0 1.0
C35 B:7YY401 4.9 17.3 1.0
N B:THR190 4.9 22.2 1.0
OE1 B:GLN189 5.0 35.8 1.0
N12 B:7YY401 5.0 16.7 1.0

Fluorine binding site 5 out of 6 in 8hux

Go back to Fluorine Binding Sites List in 8hux
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:23.3
occ:1.00
F31 B:7YY401 0.0 23.3 1.0
C30 B:7YY401 1.4 17.0 1.0
C32 B:7YY401 2.4 15.4 1.0
C29 B:7YY401 2.4 18.7 1.0
F33 B:7YY401 2.7 14.6 1.0
CA B:ASP187 3.0 15.7 1.0
CB B:ASP187 3.1 15.5 1.0
C B:ASP187 3.1 19.2 1.0
N B:ARG188 3.5 20.9 1.0
ND1 B:HIS41 3.5 17.6 1.0
O B:ASP187 3.5 21.3 1.0
C34 B:7YY401 3.6 16.4 1.0
C27 B:7YY401 3.6 18.9 1.0
CG B:HIS41 3.7 16.8 1.0
CE1 B:HIS41 3.8 23.3 1.0
SD B:MET165 4.1 24.0 1.0
CD2 B:HIS41 4.1 18.8 1.0
C26 B:7YY401 4.1 15.7 1.0
NE2 B:HIS41 4.1 23.8 1.0
CB B:HIS41 4.2 16.5 1.0
O B:HOH565 4.4 16.0 1.0
CA B:ARG188 4.4 22.8 1.0
N B:ASP187 4.4 16.7 1.0
CG B:ASP187 4.4 17.4 1.0
OH B:TYR54 4.5 19.6 1.0
CD2 B:HIS164 4.5 11.8 1.0
C B:ARG188 4.7 25.4 1.0
O B:VAL186 4.7 17.5 1.0
F28 B:7YY401 4.7 24.0 1.0
CB B:HIS164 4.8 12.8 1.0
O B:ARG188 4.8 19.8 1.0
OD2 B:ASP187 4.9 15.7 1.0
CB B:MET165 5.0 18.1 1.0

Fluorine binding site 6 out of 6 in 8hux

Go back to Fluorine Binding Sites List in 8hux
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:14.6
occ:1.00
F33 B:7YY401 0.0 14.6 1.0
C32 B:7YY401 1.4 15.4 1.0
C30 B:7YY401 2.4 17.0 1.0
C34 B:7YY401 2.4 16.4 1.0
F31 B:7YY401 2.7 23.3 1.0
O B:HIS164 3.3 14.0 1.0
SG B:CYS145 3.4 14.1 1.0
CB B:HIS41 3.5 16.5 1.0
CG B:HIS41 3.5 16.8 1.0
CD2 B:HIS41 3.6 18.8 1.0
C26 B:7YY401 3.6 15.7 1.0
C29 B:7YY401 3.6 18.7 1.0
C B:HIS164 3.9 13.5 1.0
CD2 B:HIS164 3.9 11.8 1.0
CB B:HIS164 3.9 12.8 1.0
CA B:HIS164 4.0 11.6 1.0
C27 B:7YY401 4.1 18.9 1.0
CG B:HIS164 4.2 15.4 1.0
ND1 B:HIS41 4.3 17.6 1.0
O B:HOH565 4.3 16.0 1.0
CL2 B:7YY401 4.4 17.6 1.0
NE2 B:HIS41 4.4 23.8 1.0
CE1 B:HIS41 4.7 23.3 1.0
CB B:PRO39 4.8 12.3 1.0
N B:MET165 4.8 11.6 1.0
CB B:MET165 4.9 18.1 1.0
C25 B:7YY401 4.9 18.0 1.0
CB B:ASP187 4.9 15.5 1.0
CA B:HIS41 4.9 15.6 1.0
CB B:CYS145 5.0 11.5 1.0
N24 B:7YY401 5.0 17.6 1.0

Reference:

W.W.Li, J.Li, J.Zhang. Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with S217622 To Be Published.
Page generated: Fri Aug 2 20:26:41 2024

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