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Fluorine in PDB 8hvl: Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332, PDB code: 8hvl was solved by X.F.Zou, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.31 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.08, 98.65, 59.101, 90, 108.31, 90
R / Rfree (%) 20.4 / 23

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332 (pdb code 8hvl). 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 M49I Mutant in Complex with PF07321332, PDB code: 8hvl:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hvl

Go back to Fluorine Binding Sites List in 8hvl
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332


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 M49I Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:30.8
occ:1.00
 F1 A:4WI401 0.0 30.8 1.0
C22 A:4WI401 1.4 32.1 1.0
F3 A:4WI401 1.9 32.5 1.0
F2 A:4WI401 1.9 34.0 1.0
C21 A:4WI401 2.2 28.8 1.0
O4 A:4WI401 2.5 30.1 1.0
O A:THR190 3.0 26.9 1.0
N4 A:4WI401 3.4 23.9 1.0
NE2 A:GLN192 3.5 25.7 1.0
CE A:MET165 3.6 30.9 1.0
CB A:GLN192 3.7 24.7 1.0
CD A:GLN192 4.0 23.6 1.0
CG A:GLN192 4.1 27.4 1.0
N A:GLN192 4.1 26.6 1.0
C A:THR190 4.2 27.2 1.0
O A:ARG188 4.3 22.2 1.0
N A:THR190 4.4 25.1 1.0
CD2 A:LEU167 4.4 27.3 1.0
CA A:GLN192 4.5 24.3 1.0
C14 A:4WI401 4.6 22.5 1.0
O A:GLN192 4.7 25.8 1.0
O A:GLU166 4.7 22.8 1.0
C A:ALA191 4.9 27.7 1.0
C A:GLN192 4.9 24.2 1.0
OE1 A:GLN192 5.0 21.8 1.0
O3 A:4WI401 5.0 34.8 1.0

Fluorine binding site 2 out of 6 in 8hvl

Go back to Fluorine Binding Sites List in 8hvl
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332


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 M49I Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:34.0
occ:1.00
 F2 A:4WI401 0.0 34.0 1.0
C22 A:4WI401 1.0 32.1 1.0
F3 A:4WI401 1.8 32.5 1.0
F1 A:4WI401 1.9 30.8 1.0
C21 A:4WI401 2.2 28.8 1.0
N4 A:4WI401 2.9 23.9 1.0
O4 A:4WI401 3.0 30.1 1.0
O A:HOH575 3.2 25.7 1.0
O A:GLU166 3.4 22.8 1.0
CD A:PRO168 3.6 26.8 1.0
CA A:LEU167 3.9 24.2 1.0
CD2 A:LEU167 4.1 27.3 1.0
C14 A:4WI401 4.2 22.5 1.0
O A:GLN192 4.2 25.8 1.0
O A:THR190 4.3 26.9 1.0
C A:GLU166 4.3 20.5 1.0
N A:PRO168 4.3 27.2 1.0
C A:LEU167 4.5 23.7 1.0
N A:LEU167 4.5 20.4 1.0
CG A:PRO168 4.6 26.5 1.0
N A:GLN192 4.6 26.6 1.0
CB A:GLN192 4.7 24.7 1.0
CE A:MET165 4.7 30.9 1.0
C16 A:4WI401 4.8 25.1 1.0
CG A:LEU167 4.9 25.0 1.0
CB A:LEU167 4.9 23.5 1.0
C A:GLN192 4.9 24.2 1.0

Fluorine binding site 3 out of 6 in 8hvl

Go back to Fluorine Binding Sites List in 8hvl
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332


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 M49I Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.5
occ:1.00
 F3 A:4WI401 0.0 32.5 1.0
C22 A:4WI401 1.1 32.1 1.0
F2 A:4WI401 1.8 34.0 1.0
F1 A:4WI401 1.9 30.8 1.0
C21 A:4WI401 2.2 28.8 1.0
N4 A:4WI401 2.7 23.9 1.0
O A:GLU166 3.0 22.8 1.0
CE A:MET165 3.0 30.9 1.0
O4 A:4WI401 3.2 30.1 1.0
CD2 A:LEU167 3.6 27.3 1.0
C A:GLU166 3.7 20.5 1.0
CA A:LEU167 3.9 24.2 1.0
N A:LEU167 4.1 20.4 1.0
C14 A:4WI401 4.1 22.5 1.0
CG A:LEU167 4.2 25.0 1.0
O A:HOH575 4.3 25.7 1.0
CB A:MET165 4.4 20.0 1.0
C13 A:4WI401 4.5 26.9 1.0
SD A:MET165 4.5 29.9 1.0
CG A:MET165 4.5 22.2 1.0
N A:GLU166 4.5 20.1 1.0
NE2 A:GLN192 4.6 25.7 1.0
CB A:GLN192 4.6 24.7 1.0
CD A:PRO168 4.6 26.8 1.0
CB A:LEU167 4.7 23.5 1.0
CA A:GLU166 4.8 17.2 1.0
O3 A:4WI401 4.9 34.8 1.0
O A:THR190 4.9 26.9 1.0
C A:LEU167 4.9 23.7 1.0
CD A:GLN192 5.0 23.6 1.0

Fluorine binding site 4 out of 6 in 8hvl

Go back to Fluorine Binding Sites List in 8hvl
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332


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 M49I Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:29.5
occ:1.00
 F1 B:4WI401 0.0 29.5 1.0
C22 B:4WI401 1.3 27.1 1.0
F3 B:4WI401 2.1 29.4 1.0
F2 B:4WI401 2.1 31.7 1.0
C21 B:4WI401 2.3 22.7 1.0
N4 B:4WI401 2.6 20.1 1.0
O B:GLU166 2.8 18.5 1.0
CD2 B:LEU167 3.5 23.7 1.0
O4 B:4WI401 3.5 23.6 1.0
CA B:LEU167 3.5 20.4 1.0
C B:GLU166 3.5 17.7 1.0
O B:HOH547 3.6 26.0 1.0
CE B:MET165 3.6 23.3 1.0
N B:LEU167 3.8 18.3 1.0
CD B:PRO168 3.9 24.4 1.0
C14 B:4WI401 4.1 19.3 1.0
C B:LEU167 4.3 23.4 1.0
CB B:LEU167 4.4 21.0 1.0
N B:PRO168 4.5 24.3 1.0
CG B:LEU167 4.5 24.1 1.0
O B:THR190 4.5 25.3 1.0
CB B:GLN192 4.6 19.1 1.0
O B:GLN192 4.6 26.2 1.0
C15 B:4WI401 4.7 21.3 1.0
C13 B:4WI401 4.7 18.0 1.0
N B:GLU166 4.7 16.3 1.0
O3 B:4WI401 4.7 19.4 1.0
CA B:GLU166 4.8 17.5 1.0
N B:GLN192 4.8 21.9 1.0
CB B:MET165 4.9 17.7 1.0

Fluorine binding site 5 out of 6 in 8hvl

Go back to Fluorine Binding Sites List in 8hvl
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332


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 M49I Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:31.7
occ:1.00
 F2 B:4WI401 0.0 31.7 1.0
C22 B:4WI401 1.3 27.1 1.0
F1 B:4WI401 2.1 29.5 1.0
F3 B:4WI401 2.2 29.4 1.0
C21 B:4WI401 2.3 22.7 1.0
O4 B:4WI401 2.9 23.6 1.0
O B:THR190 3.0 25.3 1.0
N4 B:4WI401 3.3 20.1 1.0
N B:GLN192 3.6 21.9 1.0
O B:HOH547 3.7 26.0 1.0
CD B:PRO168 3.8 24.4 1.0
CA B:ALA191 3.8 25.9 1.0
C B:THR190 3.8 24.5 1.0
C B:ALA191 4.1 23.5 1.0
N B:ALA191 4.2 25.4 1.0
O B:GLU166 4.4 18.5 1.0
CB B:GLN192 4.4 19.1 1.0
O B:GLN192 4.5 26.2 1.0
CA B:GLN192 4.5 18.8 1.0
C14 B:4WI401 4.6 19.3 1.0
CG B:PRO168 4.6 27.3 1.0
N B:THR190 4.7 23.0 1.0
CG B:GLN192 4.8 19.2 1.0
N B:PRO168 4.8 24.3 1.0
CA B:LEU167 4.8 20.4 1.0
CA B:THR190 4.9 21.9 1.0

Fluorine binding site 6 out of 6 in 8hvl

Go back to Fluorine Binding Sites List in 8hvl
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332


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 M49I Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:29.4
occ:1.00
 F3 B:4WI401 0.0 29.4 1.0
C22 B:4WI401 1.3 27.1 1.0
F1 B:4WI401 2.1 29.5 1.0
F2 B:4WI401 2.2 31.7 1.0
C21 B:4WI401 2.3 22.7 1.0
O4 B:4WI401 2.8 23.6 1.0
O B:THR190 2.8 25.3 1.0
CE B:MET165 3.1 23.3 1.0
NE2 B:GLN192 3.2 19.4 1.0
N4 B:4WI401 3.4 20.1 1.0
CD B:GLN192 3.6 20.7 1.0
CG B:GLN192 3.7 19.2 1.0
CB B:GLN192 3.7 19.1 1.0
O B:ARG188 4.0 20.1 1.0
C B:THR190 4.0 24.5 1.0
N B:GLN192 4.1 21.9 1.0
N B:THR190 4.3 23.0 1.0
CD2 B:LEU167 4.5 23.7 1.0
CA B:GLN192 4.5 18.8 1.0
OE1 B:GLN192 4.6 17.9 1.0
C B:ALA191 4.6 23.5 1.0
C14 B:4WI401 4.6 19.3 1.0
O B:GLU166 4.7 18.5 1.0
CA B:ALA191 4.8 25.9 1.0
SD B:MET165 4.8 23.9 1.0
CA B:THR190 4.9 21.9 1.0
N B:ALA191 4.9 25.4 1.0
C20 B:4WI401 5.0 18.9 1.0
O B:GLN192 5.0 26.2 1.0

Reference:

X.F.Zou, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease M49I Mutant in Complex with PF07321332 To Be Published.
Page generated: Fri Aug 2 20:26:42 2024

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