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Fluorine in PDB 8hvn: Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with PF07321332

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with PF07321332

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with PF07321332:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with PF07321332, PDB code: 8hvn was solved by W.W.Li, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.77 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.902, 101.384, 103.55, 90, 90, 90
R / Rfree (%) 21 / 24.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with PF07321332 (pdb code 8hvn). 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 P132H Mutant in Complex with PF07321332, PDB code: 8hvn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8hvn

Go back to Fluorine Binding Sites List in 8hvn
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:42.6
occ:1.00
 F1 A:4WI401 0.0 42.6 1.0
C22 A:4WI401 1.3 41.1 1.0
F3 A:4WI401 2.2 48.2 1.0
F2 A:4WI401 2.2 46.1 1.0
C21 A:4WI401 2.4 39.5 1.0
N4 A:4WI401 2.8 34.8 1.0
CE A:MET165 2.9 39.0 1.0
O A:GLU166 3.1 32.3 1.0
O4 A:4WI401 3.4 41.0 1.0
CD2 A:LEU167 3.4 35.0 1.0
C A:GLU166 3.6 33.4 1.0
CA A:LEU167 3.8 34.7 1.0
N A:LEU167 3.9 31.3 1.0
CG A:LEU167 4.0 37.5 1.0
CG A:MET165 4.1 31.8 1.0
CB A:MET165 4.1 31.9 1.0
SD A:MET165 4.2 40.3 1.0
C14 A:4WI401 4.2 33.5 1.0
N A:GLU166 4.4 28.2 1.0
CB A:LEU167 4.5 36.6 1.0
NE2 A:GLN192 4.5 32.4 1.0
O A:HOH529 4.5 41.8 1.0
C13 A:4WI401 4.6 34.7 1.0
O3 A:4WI401 4.6 32.6 1.0
CA A:GLU166 4.7 32.8 1.0
C A:LEU167 4.9 39.5 1.0
C A:MET165 4.9 29.0 1.0
CB A:GLN192 4.9 37.9 1.0
CD A:PRO168 5.0 40.6 1.0
CD A:GLN192 5.0 36.7 1.0

Fluorine binding site 2 out of 6 in 8hvn

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Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:46.1
occ:1.00
 F2 A:4WI401 0.0 46.1 1.0
C22 A:4WI401 1.4 41.1 1.0
F1 A:4WI401 2.2 42.6 1.0
F3 A:4WI401 2.2 48.2 1.0
C21 A:4WI401 2.4 39.5 1.0
N4 A:4WI401 2.8 34.8 1.0
O A:HOH529 3.1 41.8 1.0
O A:GLU166 3.2 32.3 1.0
O4 A:4WI401 3.3 41.0 1.0
CD A:PRO168 3.8 40.6 1.0
CA A:LEU167 3.8 34.7 1.0
CG A:PRO168 4.1 43.7 1.0
CD2 A:LEU167 4.2 35.0 1.0
C A:GLU166 4.2 33.4 1.0
N A:PRO168 4.2 40.8 1.0
C14 A:4WI401 4.2 33.5 1.0
C A:LEU167 4.2 39.5 1.0
N A:LEU167 4.4 31.3 1.0
C15 A:4WI401 4.6 38.5 1.0
O A:GLN192 4.6 40.0 1.0
CB A:LEU167 4.8 36.6 1.0
O A:THR190 4.8 42.7 1.0
C23 A:4WI401 4.8 38.5 1.0
CG A:LEU167 4.8 37.5 1.0
CE A:MET165 4.9 39.0 1.0

Fluorine binding site 3 out of 6 in 8hvn

Go back to Fluorine Binding Sites List in 8hvn
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:48.2
occ:1.00
 F3 A:4WI401 0.0 48.2 1.0
C22 A:4WI401 1.3 41.1 1.0
F1 A:4WI401 2.2 42.6 1.0
F2 A:4WI401 2.2 46.1 1.0
C21 A:4WI401 2.3 39.5 1.0
O4 A:4WI401 2.6 41.0 1.0
O A:THR190 3.2 42.7 1.0
NE2 A:GLN192 3.4 32.4 1.0
N4 A:4WI401 3.5 34.8 1.0
CE A:MET165 3.6 39.0 1.0
CB A:GLN192 4.0 37.9 1.0
CD A:GLN192 4.0 36.7 1.0
O A:ARG188 4.1 30.2 1.0
CG A:GLN192 4.1 39.5 1.0
C A:THR190 4.4 41.4 1.0
CD2 A:LEU167 4.4 35.0 1.0
N A:GLN192 4.4 40.0 1.0
N A:THR190 4.5 37.9 1.0
CA A:GLN192 4.7 37.7 1.0
C14 A:4WI401 4.7 33.5 1.0
CA A:GLN189 4.8 36.6 1.0
O A:GLU166 4.8 32.3 1.0
O A:GLN192 4.9 40.0 1.0
OE1 A:GLN192 5.0 33.4 1.0
C A:GLN189 5.0 40.8 1.0

Fluorine binding site 4 out of 6 in 8hvn

Go back to Fluorine Binding Sites List in 8hvn
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:47.9
occ:1.00
 F1 B:4WI401 0.0 47.9 1.0
C22 B:4WI401 1.3 45.0 1.0
F3 B:4WI401 2.2 48.6 1.0
F2 B:4WI401 2.2 45.9 1.0
C21 B:4WI401 2.3 43.3 1.0
N4 B:4WI401 2.8 40.0 1.0
O B:GLU166 3.1 33.4 1.0
CE B:MET165 3.2 40.6 1.0
O4 B:4WI401 3.3 46.4 1.0
CD2 B:LEU167 3.5 35.4 1.0
C B:GLU166 3.7 35.9 1.0
CG B:MET165 3.9 34.4 1.0
SD B:MET165 4.0 44.6 1.0
CB B:MET165 4.0 34.3 1.0
CA B:LEU167 4.1 36.9 1.0
CG B:LEU167 4.2 37.4 1.0
C14 B:4WI401 4.2 37.2 1.0
N B:LEU167 4.2 33.7 1.0
O3 B:4WI401 4.4 36.8 1.0
N B:GLU166 4.4 33.9 1.0
C13 B:4WI401 4.5 42.8 1.0
NE2 B:GLN192 4.5 38.5 1.0
CA B:GLU166 4.7 34.4 1.0
CB B:LEU167 4.8 38.1 1.0
CD B:GLN192 4.8 36.5 1.0
C B:MET165 4.9 33.9 1.0
CB B:GLN192 4.9 39.5 1.0

Fluorine binding site 5 out of 6 in 8hvn

Go back to Fluorine Binding Sites List in 8hvn
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:45.9
occ:1.00
 F2 B:4WI401 0.0 45.9 1.0
C22 B:4WI401 1.3 45.0 1.0
F1 B:4WI401 2.2 47.9 1.0
F3 B:4WI401 2.2 48.6 1.0
C21 B:4WI401 2.3 43.3 1.0
N4 B:4WI401 2.9 40.0 1.0
O B:GLU166 3.2 33.4 1.0
O4 B:4WI401 3.3 46.4 1.0
CD B:PRO168 3.6 42.7 1.0
CA B:LEU167 3.8 36.9 1.0
CD2 B:LEU167 3.9 35.4 1.0
C B:GLU166 4.1 35.9 1.0
N B:PRO168 4.1 41.1 1.0
C14 B:4WI401 4.3 37.2 1.0
C B:LEU167 4.3 39.9 1.0
O B:GLN192 4.3 43.6 1.0
N B:LEU167 4.4 33.7 1.0
O B:THR190 4.4 48.2 1.0
C15 B:4WI401 4.7 43.8 1.0
CB B:LEU167 4.7 38.1 1.0
CG B:LEU167 4.7 37.4 1.0
CG B:PRO168 4.8 44.4 1.0
N B:GLN192 4.8 40.2 1.0
CB B:GLN192 5.0 39.5 1.0

Fluorine binding site 6 out of 6 in 8hvn

Go back to Fluorine Binding Sites List in 8hvn
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease P132H 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 P132H Mutant in Complex with PF07321332 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:48.6
occ:1.00
 F3 B:4WI401 0.0 48.6 1.0
C22 B:4WI401 1.3 45.0 1.0
F1 B:4WI401 2.2 47.9 1.0
F2 B:4WI401 2.2 45.9 1.0
C21 B:4WI401 2.3 43.3 1.0
O4 B:4WI401 2.6 46.4 1.0
O B:THR190 2.9 48.2 1.0
NE2 B:GLN192 3.5 38.5 1.0
N4 B:4WI401 3.5 40.0 1.0
CG B:GLN192 3.6 37.9 1.0
CB B:GLN192 3.8 39.5 1.0
CD B:GLN192 3.8 36.5 1.0
N B:GLN192 4.0 40.2 1.0
C B:THR190 4.1 50.6 1.0
CE B:MET165 4.2 40.6 1.0
CD2 B:LEU167 4.3 35.4 1.0
CA B:GLN192 4.4 37.9 1.0
N B:THR190 4.4 49.8 1.0
O B:ARG188 4.5 41.8 1.0
O B:GLN192 4.6 43.6 1.0
OE1 B:GLN192 4.7 36.6 1.0
C B:ALA191 4.7 46.1 1.0
C14 B:4WI401 4.8 37.2 1.0
O B:GLU166 4.8 33.4 1.0
C B:GLN192 4.9 40.6 1.0
CA B:THR190 5.0 53.4 1.0

Reference:

W.W.Li, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease P132H Mutant in Complex with PF07321332 To Be Published.
Page generated: Fri Aug 2 20:26:42 2024

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