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Fluorine in PDB 8hvm: Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with PF07321332

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with PF07321332

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with PF07321332:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with PF07321332, PDB code: 8hvm was solved by J.Wang, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.48 / 1.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.483, 98.957, 59.697, 90, 108.52, 90
R / Rfree (%) 21.8 / 24.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with PF07321332 (pdb code 8hvm). 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 K90R Mutant in Complex with PF07321332, PDB code: 8hvm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hvm

Go back to Fluorine Binding Sites List in 8hvm
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:35.2
occ:1.00
 F1 A:4WI401 0.0 35.2 1.0
C22 A:4WI401 1.3 36.2 1.0
F2 A:4WI401 2.1 35.2 1.0
F3 A:4WI401 2.2 43.5 1.0
C21 A:4WI401 2.3 33.9 1.0
O4 A:4WI401 2.6 32.3 1.0
O A:THR190 3.0 33.4 1.0
NE2 A:GLN192 3.5 30.0 1.0
CB A:GLN192 3.5 28.7 1.0
N4 A:4WI401 3.5 26.6 1.0
CE A:MET165 3.5 30.6 1.0
N A:GLN192 3.9 33.0 1.0
CG A:GLN192 4.0 29.9 1.0
CD A:GLN192 4.0 27.9 1.0
C A:THR190 4.2 37.6 1.0
O A:ARG188 4.2 28.1 1.0
CA A:GLN192 4.2 29.8 1.0
CD2 A:LEU167 4.4 30.1 1.0
N A:THR190 4.4 30.7 1.0
O A:GLN192 4.5 28.0 1.0
O A:GLU166 4.6 22.8 1.0
C A:GLN192 4.7 27.3 1.0
C14 A:4WI401 4.7 28.3 1.0
C A:ALA191 4.9 35.8 1.0
OE1 A:GLN192 4.9 25.8 1.0

Fluorine binding site 2 out of 6 in 8hvm

Go back to Fluorine Binding Sites List in 8hvm
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:35.2
occ:1.00
 F2 A:4WI401 0.0 35.2 1.0
C22 A:4WI401 1.3 36.2 1.0
F1 A:4WI401 2.1 35.2 1.0
F3 A:4WI401 2.1 43.5 1.0
C21 A:4WI401 2.3 33.9 1.0
O A:GLU166 2.6 22.8 1.0
N4 A:4WI401 2.7 26.6 1.0
CE A:MET165 3.2 30.6 1.0
O4 A:4WI401 3.4 32.3 1.0
C A:GLU166 3.4 25.7 1.0
CD2 A:LEU167 3.6 30.1 1.0
CA A:LEU167 3.7 28.4 1.0
N A:LEU167 3.8 23.1 1.0
CG A:LEU167 4.1 27.3 1.0
C14 A:4WI401 4.1 28.3 1.0
O A:HOH572 4.1 26.9 1.0
N A:GLU166 4.3 20.8 1.0
CB A:MET165 4.4 17.7 1.0
O3 A:4WI401 4.5 23.4 1.0
C13 A:4WI401 4.5 28.2 1.0
CB A:LEU167 4.5 25.7 1.0
CA A:GLU166 4.5 20.9 1.0
CG A:MET165 4.5 20.6 1.0
CD A:PRO168 4.7 30.1 1.0
C A:LEU167 4.7 26.9 1.0
SD A:MET165 4.7 27.0 1.0
CB A:GLN192 4.7 28.7 1.0
NE2 A:GLN192 5.0 30.0 1.0
O A:GLN192 5.0 28.0 1.0

Fluorine binding site 3 out of 6 in 8hvm

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Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:43.5
occ:1.00
 F3 A:4WI401 0.0 43.5 1.0
C22 A:4WI401 1.3 36.2 1.0
F2 A:4WI401 2.1 35.2 1.0
F1 A:4WI401 2.2 35.2 1.0
C21 A:4WI401 2.4 33.9 1.0
N4 A:4WI401 3.1 26.6 1.0
O4 A:4WI401 3.1 32.3 1.0
O A:HOH572 3.2 26.9 1.0
O A:GLU166 3.5 22.8 1.0
CD A:PRO168 3.7 30.1 1.0
O A:GLN192 4.0 28.0 1.0
CA A:LEU167 4.1 28.4 1.0
O A:THR190 4.1 33.4 1.0
N A:PRO168 4.3 29.2 1.0
C14 A:4WI401 4.4 28.3 1.0
CD2 A:LEU167 4.4 30.1 1.0
N A:GLN192 4.4 33.0 1.0
C17 A:4WI401 4.5 33.0 1.0
C A:GLU166 4.5 25.7 1.0
C A:LEU167 4.5 26.9 1.0
CG A:PRO168 4.7 32.9 1.0
CB A:GLN192 4.7 28.7 1.0
N A:LEU167 4.7 23.1 1.0
C A:GLN192 4.8 27.3 1.0
CA A:GLN192 4.9 29.8 1.0

Fluorine binding site 4 out of 6 in 8hvm

Go back to Fluorine Binding Sites List in 8hvm
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:37.6
occ:1.00
 F1 B:4WI401 0.0 37.6 1.0
C22 B:4WI401 1.2 34.7 1.0
F2 B:4WI401 2.1 35.2 1.0
F3 B:4WI401 2.1 43.5 1.0
C21 B:4WI401 2.3 31.0 1.0
O4 B:4WI401 3.1 31.6 1.0
N4 B:4WI401 3.1 26.6 1.0
O B:HOH562 3.2 34.0 1.0
CD B:PRO168 3.4 31.0 1.0
O B:GLU166 3.6 25.2 1.0
O B:THR190 3.7 28.2 1.0
CA B:LEU167 4.0 28.5 1.0
N B:GLN192 4.0 26.3 1.0
N B:PRO168 4.1 30.8 1.0
CD2 B:LEU167 4.3 31.6 1.0
O B:GLN192 4.4 31.1 1.0
C B:LEU167 4.4 29.6 1.0
C14 B:4WI401 4.4 28.1 1.0
C B:GLU166 4.5 21.1 1.0
CB B:GLN192 4.5 25.7 1.0
CG B:PRO168 4.6 36.3 1.0
C B:THR190 4.6 27.2 1.0
C17 B:4WI401 4.6 33.6 1.0
CA B:ALA191 4.7 28.5 1.0
N B:LEU167 4.7 21.7 1.0
CE B:MET165 4.7 33.6 1.0
CA B:GLN192 4.8 26.1 1.0
C B:ALA191 4.8 28.7 1.0
CB B:LEU167 5.0 28.3 1.0

Fluorine binding site 5 out of 6 in 8hvm

Go back to Fluorine Binding Sites List in 8hvm
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:35.2
occ:1.00
 F2 B:4WI401 0.0 35.2 1.0
C22 B:4WI401 1.3 34.7 1.0
F1 B:4WI401 2.1 37.6 1.0
F3 B:4WI401 2.2 43.5 1.0
C21 B:4WI401 2.3 31.0 1.0
O4 B:4WI401 2.7 31.6 1.0
O B:THR190 2.9 28.2 1.0
CE B:MET165 3.1 33.6 1.0
NE2 B:GLN192 3.2 22.8 1.0
N4 B:4WI401 3.5 26.6 1.0
CD B:GLN192 3.7 23.6 1.0
CG B:GLN192 3.8 25.0 1.0
CB B:GLN192 3.8 25.7 1.0
O B:ARG188 3.9 23.7 1.0
C B:THR190 4.1 27.2 1.0
N B:GLN192 4.1 26.3 1.0
N B:THR190 4.3 24.9 1.0
CD2 B:LEU167 4.4 31.6 1.0
CA B:GLN192 4.6 26.1 1.0
SD B:MET165 4.6 34.3 1.0
OE1 B:GLN192 4.7 21.0 1.0
C14 B:4WI401 4.7 28.1 1.0
O B:GLU166 4.7 25.2 1.0
C B:ALA191 4.8 28.7 1.0
CA B:THR190 4.9 24.3 1.0
N B:ALA191 5.0 27.5 1.0
CA B:ALA191 5.0 28.5 1.0

Fluorine binding site 6 out of 6 in 8hvm

Go back to Fluorine Binding Sites List in 8hvm
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R 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 K90R Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:43.5
occ:1.00
 F3 B:4WI401 0.0 43.5 1.0
C22 B:4WI401 1.4 34.7 1.0
F1 B:4WI401 2.1 37.6 1.0
F2 B:4WI401 2.2 35.2 1.0
C21 B:4WI401 2.4 31.0 1.0
N4 B:4WI401 2.7 26.6 1.0
O B:GLU166 2.7 25.2 1.0
CE B:MET165 3.2 33.6 1.0
C B:GLU166 3.3 21.1 1.0
CD2 B:LEU167 3.4 31.6 1.0
O4 B:4WI401 3.5 31.6 1.0
CA B:LEU167 3.5 28.5 1.0
N B:LEU167 3.6 21.7 1.0
O B:HOH562 4.0 34.0 1.0
C14 B:4WI401 4.1 28.1 1.0
CB B:MET165 4.1 23.7 1.0
N B:GLU166 4.1 19.9 1.0
CG B:MET165 4.2 23.7 1.0
SD B:MET165 4.3 34.3 1.0
CA B:GLU166 4.3 19.8 1.0
O3 B:4WI401 4.4 24.9 1.0
CG B:LEU167 4.4 27.1 1.0
CB B:LEU167 4.4 28.3 1.0
C13 B:4WI401 4.4 28.2 1.0
C B:LEU167 4.5 29.6 1.0
CD B:PRO168 4.5 31.0 1.0
C B:MET165 4.8 19.4 1.0
N B:PRO168 4.8 30.8 1.0
NE2 B:GLN192 4.9 22.8 1.0
CB B:GLN192 4.9 25.7 1.0
O B:THR190 5.0 28.2 1.0

Reference:

J.Wang, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with PF07321332 To Be Published.
Page generated: Fri Aug 2 20:26:42 2024

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