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Fluorine in PDB 8hvo: Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with PF07321332

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with PF07321332

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with PF07321332:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with PF07321332, PDB code: 8hvo 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) 56.33 / 1.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.74, 99.191, 59.513, 90, 108.82, 90
R / Rfree (%) 22.6 / 25.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with PF07321332 (pdb code 8hvo). 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 V186F Mutant in Complex with PF07321332, PDB code: 8hvo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hvo

Go back to Fluorine Binding Sites List in 8hvo
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease V186F 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 V186F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:36.8
occ:1.00
 F1 A:4WI401 0.0 36.8 1.0
C22 A:4WI401 1.2 36.9 1.0
F2 A:4WI401 2.1 40.4 1.0
F3 A:4WI401 2.1 44.9 1.0
C21 A:4WI401 2.3 36.2 1.0
N4 A:4WI401 2.7 29.5 1.0
O A:GLU166 2.9 24.7 1.0
CE A:MET165 3.1 30.8 1.0
O4 A:4WI401 3.3 36.9 1.0
C A:GLU166 3.5 27.6 1.0
CD2 A:LEU167 3.6 30.4 1.0
CA A:LEU167 3.7 27.2 1.0
N A:LEU167 3.9 25.7 1.0
C14 A:4WI401 4.1 29.4 1.0
CG A:LEU167 4.2 27.5 1.0
N A:GLU166 4.4 24.8 1.0
CB A:MET165 4.4 22.7 1.0
CG A:MET165 4.4 24.0 1.0
O3 A:4WI401 4.5 28.0 1.0
SD A:MET165 4.6 29.4 1.0
C13 A:4WI401 4.6 29.5 1.0
CB A:LEU167 4.6 28.1 1.0
CA A:GLU166 4.6 22.2 1.0
CD A:PRO168 4.6 32.9 1.0
CB A:GLN192 4.6 32.0 1.0
C A:LEU167 4.7 27.4 1.0
C17 A:4WI401 5.0 31.9 1.0

Fluorine binding site 2 out of 6 in 8hvo

Go back to Fluorine Binding Sites List in 8hvo
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease V186F 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 V186F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:40.4
occ:1.00
 F2 A:4WI401 0.0 40.4 1.0
C22 A:4WI401 1.3 36.9 1.0
F1 A:4WI401 2.1 36.8 1.0
F3 A:4WI401 2.1 44.9 1.0
C21 A:4WI401 2.3 36.2 1.0
N4 A:4WI401 3.0 29.5 1.0
O4 A:4WI401 3.1 36.9 1.0
O A:GLU166 3.5 24.7 1.0
CD A:PRO168 3.6 32.9 1.0
CA A:LEU167 4.1 27.2 1.0
O A:THR190 4.2 32.9 1.0
O A:GLN192 4.3 31.5 1.0
N A:PRO168 4.3 28.9 1.0
C14 A:4WI401 4.3 29.4 1.0
CD2 A:LEU167 4.4 30.4 1.0
C A:GLU166 4.4 27.6 1.0
N A:GLN192 4.5 35.3 1.0
C A:LEU167 4.5 27.4 1.0
C16 A:4WI401 4.5 33.9 1.0
CG A:PRO168 4.7 34.3 1.0
CB A:GLN192 4.7 32.0 1.0
N A:LEU167 4.7 25.7 1.0
C17 A:4WI401 4.9 31.9 1.0
CE A:MET165 4.9 30.8 1.0
C A:GLN192 4.9 30.6 1.0
CA A:GLN192 4.9 30.5 1.0
C15 A:4WI401 5.0 32.2 1.0

Fluorine binding site 3 out of 6 in 8hvo

Go back to Fluorine Binding Sites List in 8hvo
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease V186F 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 V186F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:44.9
occ:1.00
 F3 A:4WI401 0.0 44.9 1.0
C22 A:4WI401 1.3 36.9 1.0
F1 A:4WI401 2.1 36.8 1.0
F2 A:4WI401 2.1 40.4 1.0
C21 A:4WI401 2.4 36.2 1.0
O4 A:4WI401 2.6 36.9 1.0
O A:THR190 3.0 32.9 1.0
CB A:GLN192 3.4 32.0 1.0
CE A:MET165 3.5 30.8 1.0
N4 A:4WI401 3.6 29.5 1.0
NE2 A:GLN192 3.7 29.5 1.0
CG A:GLN192 3.8 33.0 1.0
N A:GLN192 3.9 35.3 1.0
CD A:GLN192 4.0 30.4 1.0
C A:THR190 4.1 34.6 1.0
CA A:GLN192 4.2 30.5 1.0
O A:ARG188 4.2 29.6 1.0
N A:THR190 4.4 29.7 1.0
CD2 A:LEU167 4.4 30.4 1.0
O A:GLN192 4.6 31.5 1.0
C A:ALA191 4.7 35.5 1.0
C14 A:4WI401 4.7 29.4 1.0
C A:GLN192 4.8 30.6 1.0
O A:GLU166 4.8 24.7 1.0
OE1 A:GLN192 4.8 26.0 1.0
CA A:THR190 5.0 33.0 1.0

Fluorine binding site 4 out of 6 in 8hvo

Go back to Fluorine Binding Sites List in 8hvo
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease V186F 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 V186F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.5
occ:1.00
 F1 B:4WI401 0.0 33.5 1.0
C22 B:4WI401 1.4 36.9 1.0
F2 B:4WI401 2.0 36.6 1.0
F3 B:4WI401 2.0 44.9 1.0
C21 B:4WI401 2.3 32.9 1.0
O4 B:4WI401 2.6 33.0 1.0
O B:THR190 2.8 29.2 1.0
CE B:MET165 3.1 30.1 1.0
NE2 B:GLN192 3.1 24.9 1.0
N4 B:4WI401 3.4 28.0 1.0
CD B:GLN192 3.7 27.9 1.0
CG B:GLN192 3.8 25.5 1.0
CB B:GLN192 3.9 25.7 1.0
C B:THR190 3.9 31.6 1.0
O B:ARG188 4.0 26.3 1.0
N B:GLN192 4.1 29.1 1.0
N B:THR190 4.2 30.1 1.0
CD2 B:LEU167 4.4 28.9 1.0
OE1 B:GLN192 4.6 24.0 1.0
CA B:GLN192 4.6 27.2 1.0
SD B:MET165 4.6 38.1 1.0
C B:ALA191 4.6 28.7 1.0
C14 B:4WI401 4.7 28.2 1.0
O B:GLU166 4.7 26.9 1.0
CA B:ALA191 4.7 31.2 1.0
N B:ALA191 4.8 31.2 1.0
CA B:THR190 4.8 28.5 1.0

Fluorine binding site 5 out of 6 in 8hvo

Go back to Fluorine Binding Sites List in 8hvo
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease V186F 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 V186F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:36.6
occ:1.00
 F2 B:4WI401 0.0 36.6 1.0
C22 B:4WI401 1.1 36.9 1.0
F3 B:4WI401 1.9 44.9 1.0
F1 B:4WI401 2.0 33.5 1.0
C21 B:4WI401 2.2 32.9 1.0
O4 B:4WI401 3.0 33.0 1.0
N4 B:4WI401 3.0 28.0 1.0
O B:THR190 3.6 29.2 1.0
CD B:PRO168 3.6 31.8 1.0
O B:GLU166 3.6 26.9 1.0
N B:GLN192 3.8 29.1 1.0
CA B:LEU167 4.2 27.7 1.0
CD2 B:LEU167 4.2 28.9 1.0
CA B:ALA191 4.3 31.2 1.0
C14 B:4WI401 4.4 28.2 1.0
C B:THR190 4.4 31.6 1.0
O B:GLN192 4.4 32.1 1.0
N B:PRO168 4.5 29.6 1.0
CB B:GLN192 4.5 25.7 1.0
C B:ALA191 4.5 28.7 1.0
C B:GLU166 4.6 26.1 1.0
CA B:GLN192 4.6 27.2 1.0
CE B:MET165 4.7 30.1 1.0
C B:LEU167 4.7 30.6 1.0
CG B:PRO168 4.7 37.8 1.0
N B:ALA191 4.8 31.2 1.0
N B:LEU167 4.8 21.6 1.0
CG B:GLN192 4.9 25.5 1.0
C15 B:4WI401 4.9 32.1 1.0
NE2 B:GLN192 5.0 24.9 1.0

Fluorine binding site 6 out of 6 in 8hvo

Go back to Fluorine Binding Sites List in 8hvo
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease V186F 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 V186F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:44.9
occ:1.00
 F3 B:4WI401 0.0 44.9 1.0
C22 B:4WI401 1.1 36.9 1.0
F2 B:4WI401 1.9 36.6 1.0
F1 B:4WI401 2.0 33.5 1.0
C21 B:4WI401 2.3 32.9 1.0
N4 B:4WI401 2.7 28.0 1.0
O B:GLU166 2.8 26.9 1.0
CD2 B:LEU167 3.2 28.9 1.0
CE B:MET165 3.3 30.1 1.0
O4 B:4WI401 3.3 33.0 1.0
C B:GLU166 3.5 26.1 1.0
CA B:LEU167 3.8 27.7 1.0
N B:LEU167 4.0 21.6 1.0
C14 B:4WI401 4.1 28.2 1.0
CB B:MET165 4.1 25.2 1.0
CG B:MET165 4.3 28.2 1.0
SD B:MET165 4.4 38.1 1.0
N B:GLU166 4.4 21.9 1.0
CG B:LEU167 4.4 29.4 1.0
O3 B:4WI401 4.5 25.5 1.0
CD B:PRO168 4.6 31.8 1.0
CB B:LEU167 4.6 27.5 1.0
C13 B:4WI401 4.6 29.5 1.0
CA B:GLU166 4.6 23.1 1.0
O B:THR190 4.7 29.2 1.0
NE2 B:GLN192 4.7 24.9 1.0
CB B:GLN192 4.8 25.7 1.0
C B:LEU167 4.8 30.6 1.0
C15 B:4WI401 4.9 32.1 1.0
C B:MET165 5.0 20.4 1.0

Reference:

X.F.Zou, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with PF07321332 To Be Published.
Page generated: Fri Aug 2 20:26:46 2024

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