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Fluorine in PDB 8hvk: Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with PF07321332

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with PF07321332

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with PF07321332:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with PF07321332, PDB code: 8hvk was solved by P.Zeng, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.81 / 1.63
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.866, 99.613, 59.484, 90, 108.62, 90
R / Rfree (%) 20.1 / 21.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with PF07321332 (pdb code 8hvk). 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 G15S Mutant in Complex with PF07321332, PDB code: 8hvk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hvk

Go back to Fluorine Binding Sites List in 8hvk
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S 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 G15S Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:41.6
occ:1.00
 F1 A:4WI401 0.0 41.6 1.0
C22 A:4WI401 1.3 37.5 1.0
F2 A:4WI401 2.1 41.9 1.0
F3 A:4WI401 2.1 44.0 1.0
C21 A:4WI401 2.3 37.0 1.0
N4 A:4WI401 2.7 29.3 1.0
O A:GLU166 2.8 29.4 1.0
CE A:MET165 3.1 37.3 1.0
O4 A:4WI401 3.3 38.8 1.0
C A:GLU166 3.5 30.4 1.0
CD2 A:LEU167 3.6 35.0 1.0
CA A:LEU167 3.8 31.2 1.0
N A:LEU167 4.0 26.8 1.0
C14 A:4WI401 4.2 28.1 1.0
CG A:LEU167 4.2 28.3 1.0
CB A:MET165 4.4 26.5 1.0
N A:GLU166 4.4 25.1 1.0
CG A:MET165 4.4 24.7 1.0
SD A:MET165 4.5 36.1 1.0
O3 A:4WI401 4.5 27.5 1.0
C13 A:4WI401 4.5 29.3 1.0
CB A:LEU167 4.6 27.8 1.0
CA A:GLU166 4.6 24.9 1.0
NE2 A:GLN192 4.7 34.3 1.0
CD A:PRO168 4.7 34.8 1.0
CB A:GLN192 4.7 35.9 1.0
C A:LEU167 4.7 29.4 1.0

Fluorine binding site 2 out of 6 in 8hvk

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Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S 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 G15S Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:41.9
occ:1.00
 F2 A:4WI401 0.0 41.9 1.0
C22 A:4WI401 1.3 37.5 1.0
F1 A:4WI401 2.1 41.6 1.0
F3 A:4WI401 2.2 44.0 1.0
C21 A:4WI401 2.4 37.0 1.0
N4 A:4WI401 3.0 29.3 1.0
O4 A:4WI401 3.2 38.8 1.0
O A:GLU166 3.3 29.4 1.0
CD A:PRO168 3.6 34.8 1.0
CA A:LEU167 4.0 31.2 1.0
N A:PRO168 4.1 33.0 1.0
C A:GLU166 4.3 30.4 1.0
C A:LEU167 4.3 29.4 1.0
C14 A:4WI401 4.3 28.1 1.0
C17 A:4WI401 4.4 34.4 1.0
O A:GLN192 4.5 36.5 1.0
CD2 A:LEU167 4.5 35.0 1.0
O A:THR190 4.6 39.3 1.0
N A:LEU167 4.6 26.8 1.0
CG A:PRO168 4.6 35.9 1.0
N A:GLN192 4.8 40.2 1.0
C23 A:4WI401 4.8 32.3 1.0
CA A:PRO168 4.9 33.0 1.0
CB A:GLN192 4.9 35.9 1.0

Fluorine binding site 3 out of 6 in 8hvk

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Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S 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 G15S Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:44.0
occ:1.00
 F3 A:4WI401 0.0 44.0 1.0
C22 A:4WI401 1.4 37.5 1.0
F1 A:4WI401 2.1 41.6 1.0
F2 A:4WI401 2.2 41.9 1.0
C21 A:4WI401 2.4 37.0 1.0
O4 A:4WI401 2.6 38.8 1.0
O A:THR190 2.9 39.3 1.0
N4 A:4WI401 3.6 29.3 1.0
NE2 A:GLN192 3.6 34.3 1.0
CB A:GLN192 3.6 35.9 1.0
CE A:MET165 3.7 37.3 1.0
N A:GLN192 4.0 40.2 1.0
CG A:GLN192 4.0 36.0 1.0
CD A:GLN192 4.1 32.6 1.0
C A:THR190 4.1 42.0 1.0
CA A:GLN192 4.3 35.0 1.0
O A:ARG188 4.4 35.7 1.0
N A:THR190 4.4 36.5 1.0
CD2 A:LEU167 4.6 35.0 1.0
O A:GLN192 4.7 36.5 1.0
O A:GLU166 4.7 29.4 1.0
C A:ALA191 4.7 43.3 1.0
C14 A:4WI401 4.8 28.1 1.0
C A:GLN192 4.9 31.6 1.0
CA A:ALA191 5.0 41.9 1.0
CA A:THR190 5.0 39.7 1.0
N A:ALA191 5.0 43.5 1.0

Fluorine binding site 4 out of 6 in 8hvk

Go back to Fluorine Binding Sites List in 8hvk
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S 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 G15S Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:31.0
occ:1.00
 F1 B:4WI401 0.0 31.0 1.0
C22 B:4WI401 1.4 31.9 1.0
F3 B:4WI401 2.2 37.4 1.0
F2 B:4WI401 2.2 33.2 1.0
C21 B:4WI401 2.4 29.5 1.0
O B:THR190 2.7 28.8 1.0
O4 B:4WI401 2.7 29.8 1.0
CE B:MET165 3.0 26.3 1.0
NE2 B:GLN192 3.1 22.1 1.0
N4 B:4WI401 3.6 23.9 1.0
CD B:GLN192 3.8 23.6 1.0
O B:ARG188 3.8 26.7 1.0
C B:THR190 3.8 31.7 1.0
CG B:GLN192 3.9 25.0 1.0
CB B:GLN192 4.1 24.8 1.0
N B:THR190 4.1 27.5 1.0
N B:GLN192 4.2 26.7 1.0
CD2 B:LEU167 4.5 26.5 1.0
SD B:MET165 4.5 33.5 1.0
C B:ALA191 4.6 28.7 1.0
CA B:THR190 4.7 29.1 1.0
N B:ALA191 4.7 31.4 1.0
CA B:ALA191 4.7 29.0 1.0
OE1 B:GLN192 4.8 23.1 1.0
CA B:GLN192 4.8 24.2 1.0
C14 B:4WI401 4.8 23.0 1.0
O B:GLU166 4.8 23.3 1.0
CA B:GLN189 4.9 27.3 1.0
C B:ARG188 4.9 26.5 1.0

Fluorine binding site 5 out of 6 in 8hvk

Go back to Fluorine Binding Sites List in 8hvk
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S 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 G15S Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.2
occ:1.00
 F2 B:4WI401 0.0 33.2 1.0
C22 B:4WI401 1.3 31.9 1.0
F3 B:4WI401 2.1 37.4 1.0
F1 B:4WI401 2.2 31.0 1.0
C21 B:4WI401 2.4 29.5 1.0
N4 B:4WI401 2.7 23.9 1.0
O B:GLU166 2.8 23.3 1.0
CE B:MET165 3.1 26.3 1.0
CD2 B:LEU167 3.3 26.5 1.0
C B:GLU166 3.4 22.5 1.0
O4 B:4WI401 3.5 29.8 1.0
CA B:LEU167 3.6 22.5 1.0
N B:LEU167 3.8 20.5 1.0
CB B:MET165 4.1 22.4 1.0
CG B:MET165 4.1 23.8 1.0
C14 B:4WI401 4.1 23.0 1.0
N B:GLU166 4.2 20.2 1.0
SD B:MET165 4.2 33.5 1.0
O3 B:4WI401 4.4 23.2 1.0
CA B:GLU166 4.4 20.1 1.0
CG B:LEU167 4.4 27.1 1.0
C13 B:4WI401 4.5 24.1 1.0
CB B:LEU167 4.5 24.6 1.0
CD B:PRO168 4.5 27.3 1.0
C B:LEU167 4.6 27.6 1.0
O B:THR190 4.8 28.8 1.0
C B:MET165 4.8 20.0 1.0
NE2 B:GLN192 4.8 22.1 1.0
N B:PRO168 5.0 28.4 1.0

Fluorine binding site 6 out of 6 in 8hvk

Go back to Fluorine Binding Sites List in 8hvk
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease G15S 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 G15S Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:37.4
occ:1.00
 F3 B:4WI401 0.0 37.4 1.0
C22 B:4WI401 1.3 31.9 1.0
F2 B:4WI401 2.1 33.2 1.0
F1 B:4WI401 2.2 31.0 1.0
C21 B:4WI401 2.3 29.5 1.0
N4 B:4WI401 3.1 23.9 1.0
O4 B:4WI401 3.1 29.8 1.0
CD B:PRO168 3.4 27.3 1.0
O B:THR190 3.5 28.8 1.0
O B:GLU166 3.6 23.3 1.0
N B:GLN192 4.0 26.7 1.0
CA B:LEU167 4.1 22.5 1.0
CA B:ALA191 4.3 29.0 1.0
N B:PRO168 4.3 28.4 1.0
C B:THR190 4.3 31.7 1.0
C14 B:4WI401 4.4 23.0 1.0
CD2 B:LEU167 4.4 26.5 1.0
C B:LEU167 4.5 27.6 1.0
CG B:PRO168 4.5 35.4 1.0
C B:GLU166 4.5 22.5 1.0
C B:ALA191 4.6 28.7 1.0
CE B:MET165 4.7 26.3 1.0
N B:ALA191 4.7 31.4 1.0
C17 B:4WI401 4.7 29.3 1.0
O B:GLN192 4.7 31.8 1.0
N B:LEU167 4.8 20.5 1.0
CB B:GLN192 4.8 24.8 1.0
CA B:GLN192 4.9 24.2 1.0

Reference:

P.Zeng, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease G15S Mutant in Complex with PF07321332 To Be Published.
Page generated: Fri Aug 2 20:26:42 2024

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