Fluorine in PDB 8h3l: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir:
3.4.22.69;
Protein crystallography data
The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir, PDB code: 8h3l
was solved by
H.Wang,
M.Lin,
Y.Duan,
X.Zhang,
H.Zhou,
Q.Bian,
X.Liu,
Z.Rao,
H.Yang,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
44.64 /
2.30
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
45.37,
107.525,
118.281,
90,
100.26,
90
|
R / Rfree (%)
|
20.6 /
23.1
|
Other elements in 8h3l:
The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
(pdb code 8h3l). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir, PDB code: 8h3l:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 1 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
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 (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:40.7
occ:1.00
|
F28
|
A:7YY401
|
0.0
|
40.7
|
1.0
|
C27
|
A:7YY401
|
1.4
|
39.7
|
1.0
|
C26
|
A:7YY401
|
2.4
|
41.2
|
1.0
|
C29
|
A:7YY401
|
2.4
|
34.9
|
1.0
|
NE2
|
A:GLN189
|
2.7
|
41.4
|
0.6
|
C25
|
A:7YY401
|
2.8
|
41.8
|
1.0
|
NE2
|
A:GLN189
|
3.4
|
39.0
|
0.4
|
CG
|
A:GLN189
|
3.4
|
42.3
|
0.4
|
CB
|
A:GLN189
|
3.6
|
43.0
|
0.6
|
CB
|
A:GLN189
|
3.6
|
43.0
|
0.4
|
CD
|
A:GLN189
|
3.6
|
46.9
|
0.6
|
C34
|
A:7YY401
|
3.6
|
36.3
|
1.0
|
CA
|
A:GLN189
|
3.6
|
40.4
|
0.6
|
CA
|
A:GLN189
|
3.7
|
39.1
|
0.4
|
C30
|
A:7YY401
|
3.7
|
40.8
|
1.0
|
CD
|
A:GLN189
|
3.9
|
44.5
|
0.4
|
N
|
A:GLN189
|
4.0
|
39.0
|
1.0
|
CG
|
A:GLN189
|
4.1
|
40.2
|
0.6
|
C32
|
A:7YY401
|
4.1
|
38.3
|
1.0
|
N24
|
A:7YY401
|
4.2
|
40.0
|
1.0
|
O
|
A:ARG188
|
4.3
|
36.0
|
1.0
|
C
|
A:ARG188
|
4.3
|
37.5
|
1.0
|
OE1
|
A:GLN189
|
4.6
|
44.0
|
0.6
|
O36
|
A:7YY401
|
4.6
|
35.4
|
1.0
|
CB
|
A:MET165
|
4.7
|
29.6
|
1.0
|
NE2
|
A:HIS41
|
4.7
|
39.9
|
1.0
|
F31
|
A:7YY401
|
4.8
|
39.3
|
1.0
|
C35
|
A:7YY401
|
4.9
|
40.2
|
1.0
|
N12
|
A:7YY401
|
5.0
|
40.0
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 2 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
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 (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:39.3
occ:1.00
|
F31
|
A:7YY401
|
0.0
|
39.3
|
1.0
|
C30
|
A:7YY401
|
1.4
|
40.8
|
1.0
|
C32
|
A:7YY401
|
2.4
|
38.3
|
1.0
|
C29
|
A:7YY401
|
2.4
|
34.9
|
1.0
|
F33
|
A:7YY401
|
2.7
|
35.0
|
1.0
|
CA
|
A:ASP187
|
3.1
|
40.3
|
1.0
|
CB
|
A:ASP187
|
3.1
|
32.2
|
1.0
|
C
|
A:ASP187
|
3.2
|
37.2
|
1.0
|
ND1
|
A:HIS41
|
3.4
|
37.9
|
1.0
|
N
|
A:ARG188
|
3.5
|
41.0
|
1.0
|
CG
|
A:HIS41
|
3.6
|
40.1
|
1.0
|
C34
|
A:7YY401
|
3.6
|
36.3
|
1.0
|
C27
|
A:7YY401
|
3.7
|
39.7
|
1.0
|
O
|
A:ASP187
|
3.7
|
36.7
|
1.0
|
CE1
|
A:HIS41
|
3.8
|
40.4
|
1.0
|
CB
|
A:HIS41
|
4.0
|
32.6
|
1.0
|
CD2
|
A:HIS41
|
4.1
|
39.0
|
1.0
|
C26
|
A:7YY401
|
4.1
|
41.2
|
1.0
|
NE2
|
A:HIS41
|
4.2
|
39.9
|
1.0
|
SD
|
A:MET165
|
4.3
|
43.3
|
1.0
|
CA
|
A:ARG188
|
4.3
|
43.2
|
1.0
|
OH
|
A:TYR54
|
4.4
|
33.6
|
1.0
|
CG
|
A:ASP187
|
4.5
|
31.3
|
1.0
|
N
|
A:ASP187
|
4.6
|
32.0
|
1.0
|
CD2
|
A:HIS164
|
4.6
|
31.1
|
1.0
|
CG
|
A:MET165
|
4.7
|
35.0
|
1.0
|
CB
|
A:MET165
|
4.7
|
29.6
|
1.0
|
C
|
A:ARG188
|
4.8
|
37.5
|
1.0
|
F28
|
A:7YY401
|
4.8
|
40.7
|
1.0
|
CB
|
A:HIS164
|
4.9
|
29.0
|
1.0
|
O
|
A:ARG188
|
4.9
|
36.0
|
1.0
|
O
|
A:VAL186
|
4.9
|
35.0
|
1.0
|
OD2
|
A:ASP187
|
5.0
|
34.9
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 3 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
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 (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:35.0
occ:1.00
|
F33
|
A:7YY401
|
0.0
|
35.0
|
1.0
|
C32
|
A:7YY401
|
1.4
|
38.3
|
1.0
|
C30
|
A:7YY401
|
2.4
|
40.8
|
1.0
|
C34
|
A:7YY401
|
2.4
|
36.3
|
1.0
|
F31
|
A:7YY401
|
2.7
|
39.3
|
1.0
|
O
|
A:HIS164
|
3.1
|
36.7
|
1.0
|
SG
|
A:CYS145
|
3.4
|
36.2
|
1.0
|
CB
|
A:HIS41
|
3.5
|
32.6
|
1.0
|
CG
|
A:HIS41
|
3.6
|
40.1
|
1.0
|
C29
|
A:7YY401
|
3.6
|
34.9
|
1.0
|
C26
|
A:7YY401
|
3.7
|
41.2
|
1.0
|
C
|
A:HIS164
|
3.7
|
33.7
|
1.0
|
CD2
|
A:HIS41
|
3.8
|
39.0
|
1.0
|
CB
|
A:HIS164
|
4.0
|
29.0
|
1.0
|
CA
|
A:HIS164
|
4.0
|
31.6
|
1.0
|
CD2
|
A:HIS164
|
4.0
|
31.1
|
1.0
|
C27
|
A:7YY401
|
4.1
|
39.7
|
1.0
|
CG
|
A:HIS164
|
4.3
|
30.9
|
1.0
|
CL2
|
A:7YY401
|
4.3
|
40.9
|
1.0
|
ND1
|
A:HIS41
|
4.4
|
37.9
|
1.0
|
NE2
|
A:HIS41
|
4.6
|
39.9
|
1.0
|
CB
|
A:MET165
|
4.7
|
29.6
|
1.0
|
N
|
A:MET165
|
4.7
|
33.6
|
1.0
|
CB
|
A:PRO39
|
4.8
|
28.9
|
1.0
|
CE1
|
A:HIS41
|
4.9
|
40.4
|
1.0
|
CB
|
A:CYS145
|
4.9
|
32.9
|
1.0
|
CA
|
A:HIS41
|
4.9
|
31.6
|
1.0
|
C25
|
A:7YY401
|
4.9
|
41.8
|
1.0
|
N24
|
A:7YY401
|
5.0
|
40.0
|
1.0
|
CA
|
A:MET165
|
5.0
|
34.8
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 4 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
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 (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:47.0
occ:1.00
|
F28
|
B:7YY401
|
0.0
|
47.0
|
1.0
|
C27
|
B:7YY401
|
1.4
|
34.5
|
1.0
|
C29
|
B:7YY401
|
2.4
|
31.4
|
1.0
|
C26
|
B:7YY401
|
2.4
|
36.0
|
1.0
|
C25
|
B:7YY401
|
2.8
|
38.9
|
1.0
|
O
|
B:HOH527
|
3.0
|
37.1
|
1.0
|
CG
|
B:GLN189
|
3.1
|
48.9
|
1.0
|
CA
|
B:GLN189
|
3.3
|
40.1
|
1.0
|
CB
|
B:GLN189
|
3.4
|
52.9
|
1.0
|
C30
|
B:7YY401
|
3.6
|
36.6
|
1.0
|
CD
|
B:GLN189
|
3.6
|
55.2
|
1.0
|
C34
|
B:7YY401
|
3.6
|
31.7
|
1.0
|
NE2
|
B:GLN189
|
3.7
|
65.2
|
1.0
|
O
|
B:HOH553
|
3.8
|
49.5
|
1.0
|
O
|
B:HOH542
|
3.8
|
43.4
|
1.0
|
N
|
B:GLN189
|
3.9
|
45.7
|
1.0
|
C32
|
B:7YY401
|
4.1
|
32.7
|
1.0
|
O
|
B:ARG188
|
4.2
|
40.1
|
1.0
|
N24
|
B:7YY401
|
4.3
|
36.3
|
1.0
|
C
|
B:ARG188
|
4.3
|
40.7
|
1.0
|
CB
|
B:MET165
|
4.4
|
30.2
|
1.0
|
C
|
B:GLN189
|
4.5
|
46.9
|
1.0
|
OE1
|
B:GLN189
|
4.5
|
54.0
|
1.0
|
O36
|
B:7YY401
|
4.6
|
38.4
|
1.0
|
F31
|
B:7YY401
|
4.7
|
39.2
|
1.0
|
C35
|
B:7YY401
|
4.9
|
33.6
|
1.0
|
NE2
|
B:HIS41
|
4.9
|
40.6
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 5 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
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 (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:39.2
occ:1.00
|
F31
|
B:7YY401
|
0.0
|
39.2
|
1.0
|
C30
|
B:7YY401
|
1.4
|
36.6
|
1.0
|
C32
|
B:7YY401
|
2.4
|
32.7
|
1.0
|
C29
|
B:7YY401
|
2.4
|
31.4
|
1.0
|
F33
|
B:7YY401
|
2.7
|
33.1
|
1.0
|
CA
|
B:ASP187
|
3.1
|
32.4
|
1.0
|
C
|
B:ASP187
|
3.2
|
33.7
|
1.0
|
CB
|
B:ASP187
|
3.4
|
32.4
|
1.0
|
N
|
B:ARG188
|
3.4
|
31.4
|
1.0
|
ND1
|
B:HIS41
|
3.6
|
33.6
|
1.0
|
C27
|
B:7YY401
|
3.6
|
34.5
|
1.0
|
C34
|
B:7YY401
|
3.6
|
31.7
|
1.0
|
O
|
B:ASP187
|
3.8
|
39.0
|
1.0
|
CG
|
B:HIS41
|
3.8
|
37.2
|
1.0
|
CE1
|
B:HIS41
|
4.0
|
35.1
|
1.0
|
SD
|
B:MET165
|
4.1
|
43.7
|
1.0
|
C26
|
B:7YY401
|
4.1
|
36.0
|
1.0
|
CB
|
B:HIS41
|
4.2
|
34.5
|
1.0
|
CA
|
B:ARG188
|
4.3
|
38.1
|
1.0
|
CD2
|
B:HIS41
|
4.3
|
38.1
|
1.0
|
NE2
|
B:HIS41
|
4.4
|
40.6
|
1.0
|
O
|
B:HOH536
|
4.5
|
24.4
|
1.0
|
N
|
B:ASP187
|
4.5
|
29.3
|
1.0
|
CB
|
B:MET165
|
4.6
|
30.2
|
1.0
|
C
|
B:ARG188
|
4.6
|
40.7
|
1.0
|
O
|
B:VAL186
|
4.7
|
28.3
|
1.0
|
F28
|
B:7YY401
|
4.7
|
47.0
|
1.0
|
O
|
B:ARG188
|
4.7
|
40.1
|
1.0
|
OH
|
B:TYR54
|
4.7
|
32.5
|
1.0
|
CD2
|
B:HIS164
|
4.8
|
26.1
|
1.0
|
CG
|
B:ASP187
|
4.8
|
37.6
|
1.0
|
CG
|
B:MET165
|
4.8
|
37.2
|
1.0
|
CB
|
B:HIS164
|
4.9
|
27.2
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 6 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
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 (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:33.1
occ:1.00
|
F33
|
B:7YY401
|
0.0
|
33.1
|
1.0
|
C32
|
B:7YY401
|
1.4
|
32.7
|
1.0
|
C30
|
B:7YY401
|
2.4
|
36.6
|
1.0
|
C34
|
B:7YY401
|
2.4
|
31.7
|
1.0
|
F31
|
B:7YY401
|
2.7
|
39.2
|
1.0
|
O
|
B:HIS164
|
3.2
|
30.7
|
1.0
|
CB
|
B:HIS41
|
3.4
|
34.5
|
1.0
|
CG
|
B:HIS41
|
3.5
|
37.2
|
1.0
|
SG
|
B:CYS145
|
3.6
|
27.0
|
1.0
|
CD2
|
B:HIS41
|
3.6
|
38.1
|
1.0
|
C29
|
B:7YY401
|
3.6
|
31.4
|
1.0
|
C26
|
B:7YY401
|
3.7
|
36.0
|
1.0
|
C
|
B:HIS164
|
3.8
|
31.1
|
1.0
|
CA
|
B:HIS164
|
4.1
|
31.6
|
1.0
|
CB
|
B:HIS164
|
4.1
|
27.2
|
1.0
|
CD2
|
B:HIS164
|
4.1
|
26.1
|
1.0
|
C27
|
B:7YY401
|
4.1
|
34.5
|
1.0
|
ND1
|
B:HIS41
|
4.2
|
33.6
|
1.0
|
CL2
|
B:7YY401
|
4.3
|
35.9
|
1.0
|
O
|
B:HOH536
|
4.3
|
24.4
|
1.0
|
CG
|
B:HIS164
|
4.4
|
27.0
|
1.0
|
NE2
|
B:HIS41
|
4.4
|
40.6
|
1.0
|
CE1
|
B:HIS41
|
4.7
|
35.1
|
1.0
|
CB
|
B:MET165
|
4.7
|
30.2
|
1.0
|
N
|
B:MET165
|
4.7
|
31.1
|
1.0
|
C25
|
B:7YY401
|
4.9
|
38.9
|
1.0
|
CB
|
B:PRO39
|
4.9
|
31.7
|
1.0
|
CA
|
B:HIS41
|
4.9
|
30.4
|
1.0
|
N24
|
B:7YY401
|
4.9
|
36.3
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 7 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:43.1
occ:1.00
|
F28
|
C:7YY401
|
0.0
|
43.1
|
1.0
|
C27
|
C:7YY401
|
1.4
|
34.7
|
1.0
|
C29
|
C:7YY401
|
2.4
|
26.5
|
1.0
|
C26
|
C:7YY401
|
2.4
|
34.5
|
1.0
|
NE2
|
C:GLN189
|
2.7
|
36.7
|
0.6
|
C25
|
C:7YY401
|
2.8
|
32.1
|
1.0
|
CG
|
C:GLN189
|
3.1
|
38.7
|
0.4
|
OE1
|
C:GLN189
|
3.4
|
36.4
|
0.4
|
O
|
C:HOH548
|
3.4
|
39.5
|
1.0
|
CB
|
C:GLN189
|
3.5
|
35.2
|
0.6
|
CD
|
C:GLN189
|
3.5
|
38.9
|
0.6
|
CB
|
C:GLN189
|
3.6
|
35.2
|
0.4
|
CA
|
C:GLN189
|
3.6
|
35.2
|
0.6
|
C30
|
C:7YY401
|
3.6
|
35.7
|
1.0
|
CA
|
C:GLN189
|
3.6
|
35.1
|
0.4
|
C34
|
C:7YY401
|
3.6
|
35.4
|
1.0
|
CD
|
C:GLN189
|
3.6
|
39.0
|
0.4
|
O
|
C:HOH527
|
3.7
|
37.8
|
1.0
|
CG
|
C:GLN189
|
4.0
|
36.8
|
0.6
|
N
|
C:GLN189
|
4.0
|
34.4
|
1.0
|
C32
|
C:7YY401
|
4.1
|
33.8
|
1.0
|
O
|
C:HOH572
|
4.2
|
36.1
|
1.0
|
N24
|
C:7YY401
|
4.3
|
37.0
|
1.0
|
C
|
C:ARG188
|
4.3
|
33.2
|
1.0
|
O
|
C:ARG188
|
4.3
|
35.8
|
1.0
|
OE1
|
C:GLN189
|
4.4
|
35.5
|
0.6
|
NE2
|
C:HIS41
|
4.6
|
37.4
|
1.0
|
CB
|
C:MET165
|
4.7
|
29.5
|
1.0
|
O36
|
C:7YY401
|
4.8
|
35.9
|
1.0
|
F31
|
C:7YY401
|
4.8
|
32.8
|
1.0
|
NE2
|
C:GLN189
|
4.9
|
35.3
|
0.4
|
CE1
|
C:HIS41
|
4.9
|
33.8
|
1.0
|
N12
|
C:7YY401
|
4.9
|
33.2
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 8 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:32.8
occ:1.00
|
F31
|
C:7YY401
|
0.0
|
32.8
|
1.0
|
C30
|
C:7YY401
|
1.4
|
35.7
|
1.0
|
C32
|
C:7YY401
|
2.4
|
33.8
|
1.0
|
C29
|
C:7YY401
|
2.4
|
26.5
|
1.0
|
F33
|
C:7YY401
|
2.7
|
28.6
|
1.0
|
CB
|
C:ASP187
|
3.1
|
31.2
|
1.0
|
CA
|
C:ASP187
|
3.1
|
35.2
|
1.0
|
C
|
C:ASP187
|
3.2
|
32.3
|
1.0
|
ND1
|
C:HIS41
|
3.5
|
32.9
|
1.0
|
N
|
C:ARG188
|
3.6
|
33.1
|
1.0
|
O
|
C:ASP187
|
3.6
|
29.7
|
1.0
|
C34
|
C:7YY401
|
3.6
|
35.4
|
1.0
|
C27
|
C:7YY401
|
3.6
|
34.7
|
1.0
|
CG
|
C:HIS41
|
3.7
|
35.4
|
1.0
|
CE1
|
C:HIS41
|
3.9
|
33.8
|
1.0
|
CB
|
C:HIS41
|
4.1
|
26.4
|
1.0
|
C26
|
C:7YY401
|
4.1
|
34.5
|
1.0
|
CD2
|
C:HIS41
|
4.2
|
32.0
|
1.0
|
CA
|
C:ARG188
|
4.3
|
37.4
|
1.0
|
NE2
|
C:HIS41
|
4.3
|
37.4
|
1.0
|
SD
|
C:MET165
|
4.3
|
42.2
|
1.0
|
O
|
C:HOH533
|
4.4
|
25.1
|
1.0
|
CG
|
C:ASP187
|
4.4
|
28.6
|
1.0
|
OH
|
C:TYR54
|
4.5
|
34.5
|
1.0
|
N
|
C:ASP187
|
4.5
|
32.0
|
1.0
|
CB
|
C:MET165
|
4.6
|
29.5
|
1.0
|
CD2
|
C:HIS164
|
4.7
|
31.6
|
1.0
|
CG
|
C:MET165
|
4.7
|
33.6
|
1.0
|
C
|
C:ARG188
|
4.7
|
33.2
|
1.0
|
F28
|
C:7YY401
|
4.8
|
43.1
|
1.0
|
O
|
C:ARG188
|
4.9
|
35.8
|
1.0
|
OD2
|
C:ASP187
|
4.9
|
33.2
|
1.0
|
O
|
C:HIS164
|
4.9
|
34.4
|
1.0
|
O
|
C:VAL186
|
5.0
|
33.7
|
1.0
|
CB
|
C:HIS164
|
5.0
|
27.8
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 9 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:28.6
occ:1.00
|
F33
|
C:7YY401
|
0.0
|
28.6
|
1.0
|
C32
|
C:7YY401
|
1.4
|
33.8
|
1.0
|
C30
|
C:7YY401
|
2.4
|
35.7
|
1.0
|
C34
|
C:7YY401
|
2.4
|
35.4
|
1.0
|
F31
|
C:7YY401
|
2.7
|
32.8
|
1.0
|
O
|
C:HIS164
|
2.9
|
34.4
|
1.0
|
SG
|
C:CYS145
|
3.4
|
31.6
|
1.0
|
CB
|
C:HIS41
|
3.6
|
26.4
|
1.0
|
C
|
C:HIS164
|
3.6
|
30.1
|
1.0
|
C29
|
C:7YY401
|
3.6
|
26.5
|
1.0
|
CG
|
C:HIS41
|
3.7
|
35.4
|
1.0
|
C26
|
C:7YY401
|
3.7
|
34.5
|
1.0
|
CD2
|
C:HIS41
|
3.8
|
32.0
|
1.0
|
CA
|
C:HIS164
|
4.0
|
27.8
|
1.0
|
CD2
|
C:HIS164
|
4.0
|
31.6
|
1.0
|
CB
|
C:HIS164
|
4.0
|
27.8
|
1.0
|
C27
|
C:7YY401
|
4.1
|
34.7
|
1.0
|
O
|
C:HOH533
|
4.2
|
25.1
|
1.0
|
CG
|
C:HIS164
|
4.3
|
31.9
|
1.0
|
CL2
|
C:7YY401
|
4.3
|
37.3
|
1.0
|
ND1
|
C:HIS41
|
4.4
|
32.9
|
1.0
|
CB
|
C:MET165
|
4.5
|
29.5
|
1.0
|
N
|
C:MET165
|
4.5
|
30.7
|
1.0
|
NE2
|
C:HIS41
|
4.6
|
37.4
|
1.0
|
CA
|
C:MET165
|
4.8
|
32.2
|
1.0
|
CB
|
C:PRO39
|
4.8
|
30.1
|
1.0
|
CE1
|
C:HIS41
|
4.9
|
33.8
|
1.0
|
CB
|
C:CYS145
|
4.9
|
26.9
|
1.0
|
N24
|
C:7YY401
|
4.9
|
37.0
|
1.0
|
C25
|
C:7YY401
|
4.9
|
32.1
|
1.0
|
CB
|
C:ASP187
|
5.0
|
31.2
|
1.0
|
CG
|
C:MET165
|
5.0
|
33.6
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 8h3l
Go back to
Fluorine Binding Sites List in 8h3l
Fluorine binding site 10 out
of 12 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F401
b:44.3
occ:1.00
|
F28
|
D:7YY401
|
0.0
|
44.3
|
1.0
|
C27
|
D:7YY401
|
1.4
|
34.2
|
1.0
|
C26
|
D:7YY401
|
2.4
|
30.0
|
1.0
|
C29
|
D:7YY401
|
2.4
|
34.7
|
1.0
|
C25
|
D:7YY401
|
2.8
|
40.4
|
1.0
|
O
|
D:HOH546
|
3.1
|
38.9
|
1.0
|
CA
|
D:GLN189
|
3.2
|
37.6
|
1.0
|
NE2
|
D:GLN189
|
3.3
|
66.2
|
1.0
|
CB
|
D:GLN189
|
3.4
|
41.1
|
1.0
|
CG
|
D:GLN189
|
3.4
|
52.2
|
1.0
|
O
|
D:HOH575
|
3.5
|
43.5
|
1.0
|
C30
|
D:7YY401
|
3.6
|
38.2
|
1.0
|
C34
|
D:7YY401
|
3.6
|
30.1
|
1.0
|
CD
|
D:GLN189
|
3.7
|
57.3
|
1.0
|
O
|
D:ARG188
|
3.9
|
41.8
|
1.0
|
N
|
D:GLN189
|
3.9
|
41.7
|
1.0
|
O
|
D:HOH577
|
4.1
|
52.9
|
1.0
|
C32
|
D:7YY401
|
4.1
|
31.6
|
1.0
|
C
|
D:ARG188
|
4.2
|
36.6
|
1.0
|
N24
|
D:7YY401
|
4.3
|
38.6
|
1.0
|
C
|
D:GLN189
|
4.4
|
41.2
|
1.0
|
CB
|
D:MET165
|
4.4
|
35.1
|
1.0
|
O36
|
D:7YY401
|
4.6
|
35.5
|
1.0
|
OE1
|
D:GLN189
|
4.7
|
61.5
|
1.0
|
F31
|
D:7YY401
|
4.8
|
35.7
|
1.0
|
C35
|
D:7YY401
|
4.9
|
38.4
|
1.0
|
SD
|
D:MET165
|
4.9
|
47.1
|
1.0
|
NE2
|
D:HIS41
|
4.9
|
38.4
|
1.0
|
N
|
D:THR190
|
5.0
|
43.2
|
1.0
|
|
Reference:
Y.Duan,
H.Zhou,
X.Liu,
S.Iketani,
M.Lin,
X.Zhang,
Q.Bian,
H.Wang,
H.Sun,
S.J.Hong,
B.Culbertson,
H.Mohri,
M.I.Luck,
Y.Zhu,
X.Liu,
Y.Lu,
X.Yang,
K.Yang,
Y.Sabo,
A.Chavez,
S.P.Goff,
Z.Rao,
D.D.Ho,
H.Yang.
Molecular Mechanisms of Sars-Cov-2 Resistance to Nirmatrelvir. Nature 2023.
ISSN: ESSN 1476-4687
PubMed: 37696289
DOI: 10.1038/S41586-023-06609-0
Page generated: Fri Aug 2 20:00:17 2024
|