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Fluorine in PDB 8huu: Crystal Structure of Hcov-NL63 Main Protease with S217622

Protein crystallography data

The structure of Crystal Structure of Hcov-NL63 Main Protease with S217622, PDB code: 8huu 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) 33.94 / 1.71
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.866, 81.803, 64.108, 90, 108.49, 90
R / Rfree (%) 18.8 / 21.7

Other elements in 8huu:

The structure of Crystal Structure of Hcov-NL63 Main Protease with S217622 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hcov-NL63 Main Protease with S217622 (pdb code 8huu). 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 Hcov-NL63 Main Protease with S217622, PDB code: 8huu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8huu

Go back to Fluorine Binding Sites List in 8huu
Fluorine binding site 1 out of 6 in the Crystal Structure of Hcov-NL63 Main Protease with S217622


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 Hcov-NL63 Main Protease with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.3
occ:1.00
F28 A:7YY401 0.0 32.3 1.0
C27 A:7YY401 1.4 25.9 1.0
C26 A:7YY401 2.3 26.6 1.0
C29 A:7YY401 2.4 27.2 1.0
C25 A:7YY401 2.7 23.2 1.0
CB A:PRO189 3.3 36.5 1.0
CA A:PRO189 3.5 34.7 1.0
C34 A:7YY401 3.6 23.6 1.0
C30 A:7YY401 3.6 28.0 1.0
O A:HOH531 3.8 23.9 1.0
N A:PRO189 4.0 35.2 1.0
C32 A:7YY401 4.1 25.6 1.0
N24 A:7YY401 4.1 22.6 1.0
CG A:PRO189 4.3 39.7 1.0
C A:GLN188 4.4 33.7 1.0
NE2 A:HIS41 4.4 26.6 1.0
CD A:PRO189 4.4 35.5 1.0
O A:GLN188 4.5 33.2 1.0
CE1 A:HIS41 4.5 24.7 1.0
O36 A:7YY401 4.6 24.8 1.0
CG2 A:ILE165 4.8 27.1 1.0
F31 A:7YY401 4.8 29.6 1.0
C35 A:7YY401 4.9 25.5 1.0
C A:PRO189 4.9 39.8 1.0
N12 A:7YY401 4.9 23.9 1.0

Fluorine binding site 2 out of 6 in 8huu

Go back to Fluorine Binding Sites List in 8huu
Fluorine binding site 2 out of 6 in the Crystal Structure of Hcov-NL63 Main Protease with S217622


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 Hcov-NL63 Main Protease with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:29.6
occ:1.00
F31 A:7YY401 0.0 29.6 1.0
C30 A:7YY401 1.4 28.0 1.0
C32 A:7YY401 2.3 25.6 1.0
C29 A:7YY401 2.4 27.2 1.0
F33 A:7YY401 2.6 25.9 1.0
O A:ASP187 2.9 28.3 1.0
C A:ASP187 3.0 27.9 1.0
ND1 A:HIS41 3.2 25.8 1.0
CB A:ASP187 3.3 25.5 1.0
CA A:ASP187 3.4 25.0 1.0
CG A:HIS41 3.5 23.3 1.0
OH A:TYR53 3.5 25.6 1.0
C34 A:7YY401 3.6 23.6 1.0
C27 A:7YY401 3.7 25.9 1.0
N A:GLN188 3.7 28.4 1.0
CB A:HIS41 3.7 22.5 1.0
CE1 A:HIS41 3.8 24.7 1.0
CG2 A:ILE165 4.0 27.1 1.0
O A:HOH529 4.0 21.5 1.0
C26 A:7YY401 4.1 26.6 1.0
CG A:ASP187 4.2 22.5 1.0
CD2 A:HIS41 4.3 24.5 1.0
OE1 A:GLN164 4.3 22.3 1.0
CA A:GLN188 4.4 32.5 1.0
NE2 A:HIS41 4.4 26.6 1.0
OD2 A:ASP187 4.5 21.1 1.0
C A:GLN188 4.7 33.7 1.0
F28 A:7YY401 4.8 32.3 1.0
CZ A:TYR53 4.8 26.8 1.0
N A:ASP187 4.8 26.0 1.0
CA A:HIS41 4.9 22.4 1.0
O A:GLN188 5.0 33.2 1.0

Fluorine binding site 3 out of 6 in 8huu

Go back to Fluorine Binding Sites List in 8huu
Fluorine binding site 3 out of 6 in the Crystal Structure of Hcov-NL63 Main Protease with S217622


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 Hcov-NL63 Main Protease with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:25.9
occ:1.00
F33 A:7YY401 0.0 25.9 1.0
C32 A:7YY401 1.4 25.6 1.0
C30 A:7YY401 2.4 28.0 1.0
C34 A:7YY401 2.4 23.6 1.0
F31 A:7YY401 2.6 29.6 1.0
CB A:HIS41 3.3 22.5 1.0
OE1 A:GLN164 3.4 22.3 1.0
O A:GLN164 3.4 22.2 1.0
SG A:CYS144 3.5 19.4 1.0
CG A:HIS41 3.5 23.3 1.0
C29 A:7YY401 3.6 27.2 1.0
C26 A:7YY401 3.6 26.6 1.0
CD2 A:HIS41 3.9 24.5 1.0
O A:HOH529 4.0 21.5 1.0
C A:GLN164 4.0 24.4 1.0
CG2 A:ILE165 4.1 27.1 1.0
C27 A:7YY401 4.1 25.9 1.0
ND1 A:HIS41 4.1 25.8 1.0
CA A:GLN164 4.2 18.6 1.0
CB A:GLN164 4.5 19.5 1.0
CL2 A:7YY401 4.5 24.2 1.0
CD A:GLN164 4.5 20.6 1.0
NE2 A:HIS41 4.7 26.6 1.0
CA A:HIS41 4.7 22.4 1.0
CB A:PRO39 4.7 16.4 1.0
CE1 A:HIS41 4.8 24.7 1.0
CB A:ASP187 4.9 25.5 1.0
CB A:CYS144 4.9 18.2 1.0
C25 A:7YY401 4.9 23.2 1.0
N A:ILE165 5.0 20.2 1.0
N24 A:7YY401 5.0 22.6 1.0

Fluorine binding site 4 out of 6 in 8huu

Go back to Fluorine Binding Sites List in 8huu
Fluorine binding site 4 out of 6 in the Crystal Structure of Hcov-NL63 Main Protease with S217622


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 Hcov-NL63 Main Protease with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.4
occ:1.00
F28 B:7YY401 0.0 33.4 1.0
C27 B:7YY401 1.4 30.9 1.0
C29 B:7YY401 2.4 30.0 1.0
C26 B:7YY401 2.4 25.2 1.0
C25 B:7YY401 2.8 26.4 1.0
C30 B:7YY401 3.6 27.2 1.0
C34 B:7YY401 3.6 25.3 1.0
CB B:PRO189 3.7 36.8 1.0
N B:PRO189 3.9 33.7 1.0
CA B:PRO189 3.9 33.2 1.0
C32 B:7YY401 4.1 26.2 1.0
CD B:PRO189 4.2 33.8 1.0
N24 B:7YY401 4.2 22.6 1.0
CG B:PRO189 4.3 35.8 1.0
C B:GLN188 4.3 27.4 1.0
NE2 B:HIS41 4.4 27.6 1.0
CE1 B:HIS41 4.4 26.7 1.0
O B:GLN188 4.5 28.0 1.0
O36 B:7YY401 4.7 23.0 1.0
F31 B:7YY401 4.7 31.7 1.0
CG2 B:ILE165 4.8 24.1 1.0
C35 B:7YY401 4.9 24.5 1.0

Fluorine binding site 5 out of 6 in 8huu

Go back to Fluorine Binding Sites List in 8huu
Fluorine binding site 5 out of 6 in the Crystal Structure of Hcov-NL63 Main Protease with S217622


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 Hcov-NL63 Main Protease with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:31.7
occ:1.00
F31 B:7YY401 0.0 31.7 1.0
C30 B:7YY401 1.4 27.2 1.0
C29 B:7YY401 2.4 30.0 1.0
C32 B:7YY401 2.4 26.2 1.0
F33 B:7YY401 2.7 27.3 1.0
O B:ASP187 2.8 28.7 1.0
C B:ASP187 2.8 28.7 1.0
ND1 B:HIS41 3.2 25.6 1.0
CA B:ASP187 3.3 24.9 1.0
CB B:ASP187 3.3 24.6 1.0
OH B:TYR53 3.4 25.9 1.0
N B:GLN188 3.4 27.4 1.0
CG B:HIS41 3.6 24.5 1.0
C27 B:7YY401 3.6 30.9 1.0
C34 B:7YY401 3.7 25.3 1.0
CB B:HIS41 3.8 22.2 1.0
CE1 B:HIS41 3.9 26.7 1.0
CG2 B:ILE165 4.0 24.1 1.0
O B:HOH525 4.0 19.0 1.0
CA B:GLN188 4.1 29.3 1.0
C26 B:7YY401 4.1 25.2 1.0
CG B:ASP187 4.2 23.6 1.0
CD2 B:HIS41 4.4 25.5 1.0
OD2 B:ASP187 4.4 22.2 1.0
OE1 B:GLN164 4.5 20.5 1.0
NE2 B:HIS41 4.5 27.6 1.0
C B:GLN188 4.6 27.4 1.0
CZ B:TYR53 4.7 23.6 1.0
N B:ASP187 4.7 23.5 1.0
F28 B:7YY401 4.7 33.4 1.0
CA B:HIS41 4.9 21.6 1.0
O B:GLN188 5.0 28.0 1.0

Fluorine binding site 6 out of 6 in 8huu

Go back to Fluorine Binding Sites List in 8huu
Fluorine binding site 6 out of 6 in the Crystal Structure of Hcov-NL63 Main Protease with S217622


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 Hcov-NL63 Main Protease with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:27.3
occ:1.00
F33 B:7YY401 0.0 27.3 1.0
C32 B:7YY401 1.4 26.2 1.0
C30 B:7YY401 2.4 27.2 1.0
C34 B:7YY401 2.4 25.3 1.0
F31 B:7YY401 2.7 31.7 1.0
CB B:HIS41 3.2 22.2 1.0
OE1 B:GLN164 3.3 20.5 1.0
CG B:HIS41 3.4 24.5 1.0
O B:GLN164 3.4 20.4 1.0
SG B:CYS144 3.5 19.4 1.0
C29 B:7YY401 3.6 30.0 1.0
C26 B:7YY401 3.7 25.2 1.0
O B:HOH525 3.7 19.0 1.0
CD2 B:HIS41 3.9 25.5 1.0
CG2 B:ILE165 4.0 24.1 1.0
C B:GLN164 4.1 19.1 1.0
ND1 B:HIS41 4.1 25.6 1.0
C27 B:7YY401 4.1 30.9 1.0
CA B:GLN164 4.3 17.1 1.0
CD B:GLN164 4.5 18.4 1.0
CB B:GLN164 4.5 17.3 1.0
CL2 B:7YY401 4.6 25.3 1.0
CA B:HIS41 4.6 21.6 1.0
NE2 B:HIS41 4.7 27.6 1.0
CB B:ASP187 4.8 24.6 1.0
CE1 B:HIS41 4.8 26.7 1.0
CB B:PRO39 4.8 15.9 1.0
N B:HIS41 4.9 17.7 1.0
CB B:CYS144 5.0 17.7 1.0
C25 B:7YY401 5.0 26.4 1.0

Reference:

X.Y.Zeng, J.Zhang, J.Li. Crystal Structure of Hcov-NL63 Main Protease with S217622 To Be Published.
Page generated: Wed Jul 16 05:25:30 2025

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