Fluorine in PDB 8hzr: Crystal Structure of Sars-Cov-2 Main Protease S46F Mutant in Complex with PF07321332

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease S46F Mutant in Complex with PF07321332

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease S46F Mutant in Complex with PF07321332:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease S46F Mutant in Complex with PF07321332, PDB code: 8hzr was solved by X.Y.Zeng, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.10 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.028, 102.316, 103.299, 90, 90, 90
R / Rfree (%) 20.8 / 24.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease S46F Mutant in Complex with PF07321332 (pdb code 8hzr). 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 S46F Mutant in Complex with PF07321332, PDB code: 8hzr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hzr

Go back to Fluorine Binding Sites List in 8hzr
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease S46F 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 S46F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:41.9
occ:1.00
 F1 A:4WI301 0.0 41.9 1.0
C22 A:4WI301 1.3 39.0 1.0
F3 A:4WI301 2.0 43.7 1.0
F2 A:4WI301 2.1 40.6 1.0
C21 A:4WI301 2.3 38.2 1.0
O A:GLU166 2.9 28.7 1.0
N4 A:4WI301 3.0 33.5 1.0
CE A:MET165 3.0 38.2 1.0
O4 A:4WI301 3.2 37.9 1.0
CD2 A:LEU167 3.4 36.1 1.0
C A:GLU166 3.5 30.8 1.0
CA A:LEU167 3.7 31.3 1.0
N A:LEU167 3.9 28.9 1.0
CG A:MET165 3.9 30.8 1.0
CG A:LEU167 4.0 36.5 1.0
CB A:MET165 4.1 22.9 1.0
SD A:MET165 4.1 57.4 1.0
C14 A:4WI301 4.3 31.9 1.0
N A:GLU166 4.3 27.4 1.0
CB A:LEU167 4.5 30.8 1.0
O3 A:4WI301 4.5 31.7 1.0
NE2 A:GLN192 4.5 28.9 1.0
C13 A:4WI301 4.6 32.3 1.0
CA A:GLU166 4.6 28.7 1.0
CD A:PRO168 4.8 41.5 1.0
C A:LEU167 4.8 35.9 1.0
C A:MET165 4.9 26.6 1.0
CB A:GLN192 5.0 36.7 1.0

Fluorine binding site 2 out of 6 in 8hzr

Go back to Fluorine Binding Sites List in 8hzr
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease S46F 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 S46F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:40.6
occ:1.00
 F2 A:4WI301 0.0 40.6 1.0
C22 A:4WI301 1.3 39.0 1.0
F3 A:4WI301 2.0 43.7 1.0
F1 A:4WI301 2.1 41.9 1.0
C21 A:4WI301 2.3 38.2 1.0
N4 A:4WI301 3.0 33.5 1.0
O4 A:4WI301 3.1 37.9 1.0
O A:GLU166 3.2 28.7 1.0
CD A:PRO168 3.6 41.5 1.0
CA A:LEU167 3.8 31.3 1.0
N A:PRO168 4.2 37.6 1.0
C A:GLU166 4.2 30.8 1.0
CD2 A:LEU167 4.2 36.1 1.0
C A:LEU167 4.3 35.9 1.0
C14 A:4WI301 4.3 31.9 1.0
N A:LEU167 4.5 28.9 1.0
O A:GLN192 4.6 35.6 1.0
O A:THR190 4.6 35.4 1.0
C17 A:4WI301 4.6 37.6 1.0
CG A:PRO168 4.7 43.8 1.0
CB A:LEU167 4.7 30.8 1.0
CE A:MET165 4.8 38.2 1.0
CG A:LEU167 4.9 36.5 1.0
CB A:GLN192 5.0 36.7 1.0
C15 A:4WI301 5.0 36.5 1.0

Fluorine binding site 3 out of 6 in 8hzr

Go back to Fluorine Binding Sites List in 8hzr
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease S46F 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 S46F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:43.7
occ:1.00
 F3 A:4WI301 0.0 43.7 1.0
C22 A:4WI301 1.3 39.0 1.0
F1 A:4WI301 2.0 41.9 1.0
F2 A:4WI301 2.0 40.6 1.0
C21 A:4WI301 2.3 38.2 1.0
O4 A:4WI301 2.5 37.9 1.0
O A:THR190 3.3 35.4 1.0
NE2 A:GLN192 3.4 28.9 1.0
CE A:MET165 3.4 38.2 1.0
N4 A:4WI301 3.6 33.5 1.0
CB A:GLN192 4.0 36.7 1.0
CD A:GLN192 4.0 35.3 1.0
CG A:GLN192 4.1 37.3 1.0
O A:ARG188 4.2 28.3 1.0
CD2 A:LEU167 4.3 36.1 1.0
N A:THR190 4.5 35.2 1.0
C A:THR190 4.5 39.3 1.0
N A:GLN192 4.5 34.6 1.0
O A:GLU166 4.5 28.7 1.0
C14 A:4WI301 4.7 31.9 1.0
CA A:GLN192 4.8 36.1 1.0
CA A:GLN189 4.8 29.5 1.0
OE1 A:GLN192 5.0 31.4 1.0
SD A:MET165 5.0 57.4 1.0
O A:GLN192 5.0 35.6 1.0

Fluorine binding site 4 out of 6 in 8hzr

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Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease S46F 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 S46F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:45.0
occ:1.00
 F1 B:4WI301 0.0 45.0 1.0
C22 B:4WI301 1.4 40.5 1.0
F2 B:4WI301 2.2 44.7 1.0
F3 B:4WI301 2.2 46.5 1.0
C21 B:4WI301 2.3 39.5 1.0
CE B:MET165 2.7 43.9 1.0
N4 B:4WI301 2.9 35.8 1.0
O B:GLU166 3.0 28.6 1.0
O4 B:4WI301 3.3 40.4 1.0
CD2 B:LEU167 3.6 34.6 1.0
C B:GLU166 3.6 30.1 1.0
CA B:LEU167 3.9 31.9 1.0
CG B:GLN192 3.9 43.9 1.0
N B:LEU167 4.0 29.7 1.0
CG B:LEU167 4.0 35.6 1.0
CB B:MET165 4.1 26.6 1.0
NE2 B:GLN192 4.1 38.0 1.0
SD B:MET165 4.2 68.1 1.0
C14 B:4WI301 4.2 35.6 1.0
CG B:MET165 4.2 31.5 1.0
CD B:GLN192 4.3 40.5 1.0
N B:GLU166 4.3 31.9 1.0
O3 B:4WI301 4.5 30.9 1.0
CB B:LEU167 4.5 33.0 1.0
C13 B:4WI301 4.6 34.7 1.0
CA B:GLU166 4.6 31.6 1.0
C B:MET165 4.9 29.8 1.0

Fluorine binding site 5 out of 6 in 8hzr

Go back to Fluorine Binding Sites List in 8hzr
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease S46F 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 S46F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:44.7
occ:1.00
 F2 B:4WI301 0.0 44.7 1.0
C22 B:4WI301 1.4 40.5 1.0
F1 B:4WI301 2.2 45.0 1.0
F3 B:4WI301 2.3 46.5 1.0
C21 B:4WI301 2.4 39.5 1.0
N4 B:4WI301 3.0 35.8 1.0
O4 B:4WI301 3.3 40.4 1.0
O B:GLU166 3.3 28.6 1.0
CA B:LEU167 3.8 31.9 1.0
CD B:PRO168 3.8 37.6 1.0
O B:GLN192 4.1 36.3 1.0
CG B:GLN192 4.2 43.9 1.0
C B:GLU166 4.2 30.1 1.0
CD2 B:LEU167 4.2 34.6 1.0
N B:PRO168 4.3 37.9 1.0
CG B:PRO168 4.3 41.7 1.0
O B:THR190 4.3 42.9 1.0
C B:LEU167 4.3 37.9 1.0
C14 B:4WI301 4.4 35.6 1.0
N B:LEU167 4.4 29.7 1.0
N B:GLN192 4.6 38.9 1.0
CB B:LEU167 4.7 33.0 1.0
CE B:MET165 4.7 43.9 1.0
CG B:LEU167 4.8 35.6 1.0
C17 B:4WI301 4.8 35.4 1.0
C B:GLN192 5.0 36.1 1.0
NE2 B:GLN192 5.0 38.0 1.0

Fluorine binding site 6 out of 6 in 8hzr

Go back to Fluorine Binding Sites List in 8hzr
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease S46F 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 S46F Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:46.5
occ:1.00
 F3 B:4WI301 0.0 46.5 1.0
C22 B:4WI301 1.4 40.5 1.0
F1 B:4WI301 2.2 45.0 1.0
F2 B:4WI301 2.3 44.7 1.0
C21 B:4WI301 2.3 39.5 1.0
O4 B:4WI301 2.5 40.4 1.0
NE2 B:GLN192 2.8 38.0 1.0
O B:THR190 2.8 42.9 1.0
CG B:GLN192 2.9 43.9 1.0
CD B:GLN192 3.3 40.5 1.0
CE B:MET165 3.6 43.9 1.0
N4 B:4WI301 3.7 35.8 1.0
N B:GLN192 4.0 38.9 1.0
C B:THR190 4.0 49.3 1.0
O B:ARG188 4.1 32.1 1.0
CB B:GLN192 4.2 39.5 1.0
N B:THR190 4.3 46.0 1.0
OE1 B:GLN192 4.5 27.1 1.0
CD2 B:LEU167 4.6 34.6 1.0
CA B:GLN192 4.6 37.1 1.0
C B:ALA191 4.7 38.9 1.0
O B:GLN192 4.7 36.3 1.0
C14 B:4WI301 4.7 35.6 1.0
O B:GLU166 4.9 28.6 1.0
CA B:THR190 4.9 45.7 1.0
CA B:ALA191 4.9 44.4 1.0
CA B:GLN189 4.9 40.6 1.0
N B:ALA191 5.0 43.1 1.0

Reference:

X.Y.Zeng, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease S46F Mutant in Complex with PF07321332 To Be Published.
Page generated: Fri Aug 2 20:29:27 2024

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