Fluorine in PDB 8huw: Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622

Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622, PDB code: 8huw 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) 33.43 / 1.75
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.888, 99.11, 59.235, 90, 108.61, 90
R / Rfree (%) 19.6 / 22.8

Other elements in 8huw:

The structure of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex 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 Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 (pdb code 8huw). 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 S217622, PDB code: 8huw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 1 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex 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 Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:30.3
occ:1.00
F28 A:7YY401 0.0 30.3 1.0
C27 A:7YY401 1.4 28.9 1.0
C26 A:7YY401 2.4 23.9 1.0
C29 A:7YY401 2.4 28.8 1.0
C25 A:7YY401 2.8 24.7 1.0
CG A:GLN189 3.2 37.1 1.0
CB A:GLN189 3.3 32.4 1.0
CA A:GLN189 3.3 32.4 1.0
O A:HOH530 3.5 29.4 1.0
NE2 A:GLN189 3.6 39.3 1.0
C30 A:7YY401 3.6 27.6 1.0
C34 A:7YY401 3.6 25.6 1.0
CD A:GLN189 3.8 37.6 1.0
N A:GLN189 4.0 32.1 1.0
C32 A:7YY401 4.1 25.1 1.0
N24 A:7YY401 4.2 27.0 1.0
O A:ARG188 4.2 30.4 1.0
C A:ARG188 4.4 34.1 1.0
CB A:MET165 4.4 26.0 1.0
C A:GLN189 4.5 36.4 1.0
O36 A:7YY401 4.5 23.9 1.0
NE2 A:HIS41 4.6 28.6 1.0
F31 A:7YY401 4.8 33.8 1.0
OE1 A:GLN189 4.8 40.9 1.0
SD A:MET165 4.8 32.8 1.0
CE1 A:HIS41 4.9 28.9 1.0
C35 A:7YY401 4.9 24.7 1.0
N12 A:7YY401 5.0 24.9 1.0
N A:THR190 5.0 37.1 1.0

Fluorine binding site 2 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 2 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex 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 Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:33.8
occ:1.00
F31 A:7YY401 0.0 33.8 1.0
C30 A:7YY401 1.4 27.6 1.0
C32 A:7YY401 2.3 25.1 1.0
C29 A:7YY401 2.4 28.8 1.0
F33 A:7YY401 2.7 24.3 1.0
CB A:ASP187 3.0 28.1 1.0
CA A:ASP187 3.1 28.0 1.0
C A:ASP187 3.3 32.1 1.0
ND1 A:HIS41 3.5 27.6 1.0
O A:ASP187 3.6 27.2 1.0
C34 A:7YY401 3.6 25.6 1.0
C27 A:7YY401 3.6 28.9 1.0
CG A:HIS41 3.8 26.7 1.0
N A:ARG188 3.9 29.4 1.0
CE1 A:HIS41 3.9 28.9 1.0
SD A:MET165 4.0 32.8 1.0
C26 A:7YY401 4.1 23.9 1.0
CB A:HIS41 4.1 21.4 1.0
O A:HOH539 4.2 19.7 1.0
CD2 A:HIS41 4.3 28.1 1.0
NE2 A:HIS41 4.4 28.6 1.0
CG A:ASP187 4.4 26.2 1.0
N A:ASP187 4.5 25.4 1.0
CB A:HIS164 4.5 20.4 1.0
ND1 A:HIS164 4.6 23.4 1.0
OH A:TYR54 4.6 28.4 1.0
CA A:ARG188 4.7 32.2 1.0
O A:VAL186 4.7 26.8 1.0
F28 A:7YY401 4.8 30.3 1.0
C A:ARG188 4.8 34.1 1.0
O A:ARG188 4.8 30.4 1.0
CB A:MET165 4.8 26.0 1.0
OD2 A:ASP187 4.9 26.0 1.0

Fluorine binding site 3 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 3 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex 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 Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:24.3
occ:1.00
F33 A:7YY401 0.0 24.3 1.0
C32 A:7YY401 1.4 25.1 1.0
C30 A:7YY401 2.4 27.6 1.0
C34 A:7YY401 2.4 25.6 1.0
F31 A:7YY401 2.7 33.8 1.0
O A:HIS164 3.2 23.9 1.0
SG A:CYS145 3.4 21.8 1.0
CB A:HIS41 3.4 21.4 1.0
CG A:HIS41 3.5 26.7 1.0
C29 A:7YY401 3.6 28.8 1.0
C26 A:7YY401 3.7 23.9 1.0
CB A:HIS164 3.7 20.4 1.0
C A:HIS164 3.7 22.4 1.0
CD2 A:HIS41 3.8 28.1 1.0
CA A:HIS164 3.8 18.2 1.0
ND1 A:HIS164 4.0 23.4 1.0
C27 A:7YY401 4.1 28.9 1.0
O A:HOH539 4.1 19.7 1.0
CG A:HIS164 4.2 21.8 1.0
ND1 A:HIS41 4.2 27.6 1.0
CL2 A:7YY401 4.4 26.1 1.0
NE2 A:HIS41 4.5 28.6 1.0
CB A:PRO39 4.6 17.0 1.0
N A:MET165 4.7 22.6 1.0
CE1 A:HIS41 4.7 28.9 1.0
CB A:MET165 4.8 26.0 1.0
CB A:CYS145 4.9 20.1 1.0
CA A:HIS41 4.9 22.2 1.0
CB A:ASP187 4.9 28.1 1.0
C25 A:7YY401 5.0 24.7 1.0

Fluorine binding site 4 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 4 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex 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 Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:25.8
occ:1.00
F28 B:7YY401 0.0 25.8 1.0
C27 B:7YY401 1.4 23.7 1.0
C26 B:7YY401 2.4 23.5 1.0
C29 B:7YY401 2.4 25.9 1.0
C25 B:7YY401 2.8 23.3 1.0
CA B:GLN189 3.4 28.2 1.0
CG B:GLN189 3.5 34.7 1.0
CB B:GLN189 3.5 29.5 1.0
O B:HOH532 3.6 27.2 1.0
C30 B:7YY401 3.6 24.9 1.0
C34 B:7YY401 3.6 24.6 1.0
N B:GLN189 4.0 26.8 1.0
O B:ARG188 4.1 24.1 1.0
C32 B:7YY401 4.1 22.9 1.0
N24 B:7YY401 4.2 22.6 1.0
CE B:MET165 4.3 21.9 1.0
C B:ARG188 4.3 26.8 1.0
CD B:GLN189 4.5 34.8 1.0
NE2 B:HIS41 4.5 26.0 1.0
O36 B:7YY401 4.6 21.3 1.0
C B:GLN189 4.7 31.9 1.0
CB B:MET165 4.7 21.5 1.0
F31 B:7YY401 4.8 29.2 1.0
OE1 B:GLN189 4.8 38.6 1.0
C35 B:7YY401 4.9 20.8 1.0
N12 B:7YY401 5.0 21.2 1.0

Fluorine binding site 5 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 5 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex 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 Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:29.2
occ:1.00
F31 B:7YY401 0.0 29.2 1.0
C30 B:7YY401 1.4 24.9 1.0
C32 B:7YY401 2.3 22.9 1.0
C29 B:7YY401 2.4 25.9 1.0
F33 B:7YY401 2.7 21.3 1.0
CA B:ASP187 3.0 21.6 1.0
CB B:ASP187 3.0 21.0 1.0
C B:ASP187 3.2 24.5 1.0
CE B:MET165 3.3 21.9 1.0
ND1 B:HIS41 3.6 22.4 1.0
N B:ARG188 3.6 24.0 1.0
O B:ASP187 3.6 23.3 1.0
C34 B:7YY401 3.6 24.6 1.0
C27 B:7YY401 3.6 23.7 1.0
CG B:HIS41 3.7 23.9 1.0
CE1 B:HIS41 3.8 28.0 1.0
CD2 B:HIS41 4.1 24.1 1.0
C26 B:7YY401 4.1 23.5 1.0
NE2 B:HIS41 4.1 26.0 1.0
CB B:HIS41 4.2 20.4 1.0
N B:ASP187 4.4 21.7 1.0
CG B:ASP187 4.5 22.2 1.0
OH B:TYR54 4.5 25.6 1.0
CA B:ARG188 4.5 25.2 1.0
CD2 B:HIS164 4.6 17.0 1.0
C B:ARG188 4.6 26.8 1.0
O B:VAL186 4.6 23.7 1.0
O B:ARG188 4.7 24.1 1.0
SD B:MET165 4.7 41.2 1.0
CB B:HIS164 4.7 18.8 1.0
F28 B:7YY401 4.8 25.8 1.0
CB B:MET165 4.9 21.5 1.0
C B:VAL186 5.0 21.9 1.0

Fluorine binding site 6 out of 6 in 8huw

Go back to Fluorine Binding Sites List in 8huw
Fluorine binding site 6 out of 6 in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex 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 Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:21.3
occ:1.00
F33 B:7YY401 0.0 21.3 1.0
C32 B:7YY401 1.4 22.9 1.0
C30 B:7YY401 2.4 24.9 1.0
C34 B:7YY401 2.4 24.6 1.0
F31 B:7YY401 2.7 29.2 1.0
O B:HIS164 3.3 19.7 1.0
SG B:CYS145 3.4 20.5 1.0
CB B:HIS41 3.5 20.4 1.0
CG B:HIS41 3.5 23.9 1.0
CD2 B:HIS41 3.6 24.1 1.0
C29 B:7YY401 3.6 25.9 1.0
C26 B:7YY401 3.6 23.5 1.0
C B:HIS164 3.8 17.0 1.0
CB B:HIS164 3.8 18.8 1.0
CD2 B:HIS164 3.9 17.0 1.0
CA B:HIS164 3.9 17.2 1.0
C27 B:7YY401 4.1 23.7 1.0
CG B:HIS164 4.1 19.3 1.0
ND1 B:HIS41 4.3 22.4 1.0
NE2 B:HIS41 4.4 26.0 1.0
CL2 B:7YY401 4.4 22.8 1.0
N B:MET165 4.7 16.2 1.0
CE1 B:HIS41 4.8 28.0 1.0
CB B:PRO39 4.8 16.8 1.0
CB B:ASP187 4.9 21.0 1.0
C25 B:7YY401 4.9 23.3 1.0
CB B:MET165 4.9 21.5 1.0
CA B:HIS41 4.9 22.4 1.0
CE B:MET165 5.0 21.9 1.0
CB B:CYS145 5.0 21.4 1.0
N24 B:7YY401 5.0 22.6 1.0

Reference:

J.Wang, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 To Be Published.
Page generated: Thu Jul 27 14:35:10 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy