Fluorine in PDB 8e26: Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
Enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir:
3.4.22.69;
Protein crystallography data
The structure of Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir, PDB code: 8e26
was solved by
G.D.Noske,
A.S.Godoy,
G.Oliva,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
56.31 /
1.85
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
67.841,
100.619,
103.356,
90,
90,
90
|
|
R / Rfree (%)
|
22.4 /
26.5
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
(pdb code 8e26). 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 N142S Mutant in Complex with Nirmatrelvir, PDB code: 8e26:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 8e26
Go back to
Fluorine Binding Sites List in 8e26
Fluorine binding site 1 out
of 6 in the Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
 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 N142S Mutant in Complex with Nirmatrelvir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:26.2
occ:1.00
|
F1
|
A:4WI401
|
0.0
|
26.2
|
1.0
|
|
C22
|
A:4WI401
|
1.3
|
26.0
|
1.0
|
|
F3
|
A:4WI401
|
2.1
|
27.1
|
1.0
|
|
F2
|
A:4WI401
|
2.1
|
25.8
|
1.0
|
|
HE3
|
A:MET165
|
2.3
|
16.9
|
1.0
|
|
C21
|
A:4WI401
|
2.4
|
24.4
|
1.0
|
|
H16
|
A:4WI401
|
2.7
|
22.6
|
1.0
|
|
N4
|
A:4WI401
|
2.9
|
22.6
|
1.0
|
|
HA
|
A:LEU167
|
3.0
|
20.4
|
1.0
|
|
HD23
|
A:LEU167
|
3.0
|
21.3
|
1.0
|
|
O
|
A:GLU166
|
3.1
|
17.7
|
1.0
|
|
CE
|
A:MET165
|
3.3
|
16.9
|
1.0
|
|
O4
|
A:4WI401
|
3.3
|
25.4
|
1.0
|
|
HB2
|
A:MET165
|
3.5
|
14.0
|
1.0
|
|
HE2
|
A:MET165
|
3.5
|
16.9
|
1.0
|
|
HE1
|
A:MET165
|
3.7
|
16.9
|
1.0
|
|
HG
|
A:LEU167
|
3.7
|
21.2
|
1.0
|
|
C
|
A:GLU166
|
3.8
|
17.7
|
1.0
|
|
CD2
|
A:LEU167
|
3.8
|
21.4
|
1.0
|
|
CA
|
A:LEU167
|
3.8
|
20.4
|
1.0
|
|
HD3
|
A:PRO168
|
3.9
|
23.2
|
1.0
|
|
HG3
|
A:MET165
|
3.9
|
15.1
|
1.0
|
|
HD22
|
A:LEU167
|
4.0
|
21.3
|
1.0
|
|
N
|
A:LEU167
|
4.1
|
18.9
|
1.0
|
|
CG
|
A:LEU167
|
4.2
|
21.2
|
1.0
|
|
C14
|
A:4WI401
|
4.3
|
21.2
|
1.0
|
|
O
|
A:HOH528
|
4.3
|
26.5
|
1.0
|
|
CB
|
A:MET165
|
4.3
|
14.1
|
1.0
|
|
HE22
|
A:GLN192
|
4.3
|
14.8
|
1.0
|
|
CG
|
A:MET165
|
4.4
|
14.8
|
1.0
|
|
HB2
|
A:GLN192
|
4.4
|
16.2
|
1.0
|
|
HG3
|
A:GLN192
|
4.4
|
15.5
|
1.0
|
|
SD
|
A:MET165
|
4.5
|
16.9
|
1.0
|
|
NE2
|
A:GLN192
|
4.5
|
14.8
|
1.0
|
|
HD21
|
A:LEU167
|
4.6
|
21.3
|
1.0
|
|
CB
|
A:LEU167
|
4.6
|
20.6
|
1.0
|
|
H
|
A:GLU166
|
4.6
|
15.1
|
1.0
|
|
O3
|
A:4WI401
|
4.6
|
19.1
|
1.0
|
|
C13
|
A:4WI401
|
4.6
|
19.8
|
1.0
|
|
H15
|
A:4WI401
|
4.7
|
21.1
|
1.0
|
|
N
|
A:GLU166
|
4.7
|
15.1
|
1.0
|
|
H29
|
A:4WI401
|
4.8
|
20.4
|
1.0
|
|
CD
|
A:PRO168
|
4.8
|
23.4
|
1.0
|
|
HB3
|
A:MET165
|
4.8
|
14.0
|
1.0
|
|
CD
|
A:GLN192
|
4.8
|
14.8
|
1.0
|
|
HE21
|
A:GLN192
|
4.8
|
14.8
|
1.0
|
|
H
|
A:LEU167
|
4.9
|
18.9
|
1.0
|
|
HB3
|
A:LEU167
|
4.9
|
20.7
|
1.0
|
|
C
|
A:LEU167
|
4.9
|
21.7
|
1.0
|
|
CA
|
A:GLU166
|
4.9
|
16.8
|
1.0
|
|
CG
|
A:GLN192
|
4.9
|
15.6
|
1.0
|
|
HD2
|
A:PRO168
|
4.9
|
23.2
|
1.0
|
|
H23
|
A:4WI401
|
5.0
|
17.4
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 8e26
Go back to
Fluorine Binding Sites List in 8e26
Fluorine binding site 2 out
of 6 in the Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
 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 N142S Mutant in Complex with Nirmatrelvir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:25.8
occ:1.00
|
F2
|
A:4WI401
|
0.0
|
25.8
|
1.0
|
|
C22
|
A:4WI401
|
1.3
|
26.0
|
1.0
|
|
F3
|
A:4WI401
|
2.1
|
27.1
|
1.0
|
|
F1
|
A:4WI401
|
2.1
|
26.2
|
1.0
|
|
C21
|
A:4WI401
|
2.4
|
24.4
|
1.0
|
|
O
|
A:HOH528
|
2.7
|
26.5
|
1.0
|
|
HD3
|
A:PRO168
|
2.8
|
23.2
|
1.0
|
|
H16
|
A:4WI401
|
2.8
|
22.6
|
1.0
|
|
N4
|
A:4WI401
|
3.0
|
22.6
|
1.0
|
|
HA
|
A:LEU167
|
3.2
|
20.4
|
1.0
|
|
O4
|
A:4WI401
|
3.3
|
25.4
|
1.0
|
|
O
|
A:GLU166
|
3.6
|
17.7
|
1.0
|
|
CD
|
A:PRO168
|
3.7
|
23.4
|
1.0
|
|
HD23
|
A:LEU167
|
3.7
|
21.3
|
1.0
|
|
H
|
A:GLN192
|
4.0
|
18.4
|
1.0
|
|
HG3
|
A:PRO168
|
4.0
|
23.1
|
1.0
|
|
H17
|
A:4WI401
|
4.1
|
20.9
|
1.0
|
|
CA
|
A:LEU167
|
4.1
|
20.4
|
1.0
|
|
HD2
|
A:PRO168
|
4.2
|
23.2
|
1.0
|
|
O
|
A:GLN192
|
4.3
|
17.4
|
1.0
|
|
HE3
|
A:MET165
|
4.3
|
16.9
|
1.0
|
|
N
|
A:PRO168
|
4.4
|
22.7
|
1.0
|
|
C14
|
A:4WI401
|
4.4
|
21.2
|
1.0
|
|
O
|
A:HOH615
|
4.4
|
24.8
|
1.0
|
|
HG3
|
A:GLN192
|
4.4
|
15.5
|
1.0
|
|
CG
|
A:PRO168
|
4.4
|
23.2
|
1.0
|
|
C
|
A:LEU167
|
4.6
|
21.7
|
1.0
|
|
C
|
A:GLU166
|
4.6
|
17.7
|
1.0
|
|
H15
|
A:4WI401
|
4.6
|
21.1
|
1.0
|
|
O
|
A:THR190
|
4.6
|
23.7
|
1.0
|
|
H19
|
A:4WI401
|
4.7
|
20.9
|
1.0
|
|
CD2
|
A:LEU167
|
4.7
|
21.4
|
1.0
|
|
HB2
|
A:GLN192
|
4.7
|
16.2
|
1.0
|
|
C16
|
A:4WI401
|
4.8
|
20.9
|
1.0
|
|
N
|
A:LEU167
|
4.8
|
18.9
|
1.0
|
|
N
|
A:GLN192
|
4.9
|
18.2
|
1.0
|
|
HA
|
A:ALA191
|
4.9
|
20.9
|
1.0
|
|
H29
|
A:4WI401
|
4.9
|
20.4
|
1.0
|
|
HA
|
A:GLN189
|
5.0
|
21.6
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 8e26
Go back to
Fluorine Binding Sites List in 8e26
Fluorine binding site 3 out
of 6 in the Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
 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 N142S Mutant in Complex with Nirmatrelvir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:27.1
occ:1.00
|
F3
|
A:4WI401
|
0.0
|
27.1
|
1.0
|
|
C22
|
A:4WI401
|
1.3
|
26.0
|
1.0
|
|
F1
|
A:4WI401
|
2.1
|
26.2
|
1.0
|
|
F2
|
A:4WI401
|
2.1
|
25.8
|
1.0
|
|
C21
|
A:4WI401
|
2.4
|
24.4
|
1.0
|
|
O4
|
A:4WI401
|
2.6
|
25.4
|
1.0
|
|
HG3
|
A:GLN192
|
2.9
|
15.5
|
1.0
|
|
HE22
|
A:GLN192
|
3.0
|
14.8
|
1.0
|
|
O
|
A:THR190
|
3.2
|
23.7
|
1.0
|
|
HE3
|
A:MET165
|
3.2
|
16.9
|
1.0
|
|
O
|
A:HOH528
|
3.3
|
26.5
|
1.0
|
|
NE2
|
A:GLN192
|
3.5
|
14.8
|
1.0
|
|
HA
|
A:GLN189
|
3.6
|
21.6
|
1.0
|
|
N4
|
A:4WI401
|
3.6
|
22.6
|
1.0
|
|
O
|
A:ARG188
|
3.7
|
16.3
|
1.0
|
|
CG
|
A:GLN192
|
3.7
|
15.6
|
1.0
|
|
H
|
A:GLN192
|
3.8
|
18.4
|
1.0
|
|
H16
|
A:4WI401
|
3.8
|
22.6
|
1.0
|
|
CD
|
A:GLN192
|
3.9
|
14.8
|
1.0
|
|
HE1
|
A:MET165
|
3.9
|
16.9
|
1.0
|
|
HB2
|
A:GLN192
|
4.0
|
16.2
|
1.0
|
|
CE
|
A:MET165
|
4.0
|
16.9
|
1.0
|
|
HD23
|
A:LEU167
|
4.0
|
21.3
|
1.0
|
|
HE21
|
A:GLN192
|
4.0
|
14.8
|
1.0
|
|
CB
|
A:GLN192
|
4.4
|
16.1
|
1.0
|
|
N
|
A:GLN192
|
4.4
|
18.2
|
1.0
|
|
C
|
A:THR190
|
4.4
|
22.8
|
1.0
|
|
CA
|
A:GLN189
|
4.4
|
21.6
|
1.0
|
|
HD3
|
A:PRO168
|
4.5
|
23.2
|
1.0
|
|
HG2
|
A:GLN192
|
4.5
|
15.5
|
1.0
|
|
C
|
A:GLN189
|
4.5
|
22.9
|
1.0
|
|
HE2
|
A:MET165
|
4.5
|
16.9
|
1.0
|
|
HA
|
A:LEU167
|
4.6
|
20.4
|
1.0
|
|
N
|
A:THR190
|
4.7
|
23.4
|
1.0
|
|
HA
|
A:ALA191
|
4.7
|
20.9
|
1.0
|
|
C
|
A:ARG188
|
4.7
|
16.6
|
1.0
|
|
H
|
A:THR190
|
4.8
|
23.1
|
1.0
|
|
O
|
A:GLN192
|
4.8
|
17.4
|
1.0
|
|
H15
|
A:4WI401
|
4.8
|
21.1
|
1.0
|
|
C14
|
A:4WI401
|
4.8
|
21.2
|
1.0
|
|
H25
|
A:4WI401
|
4.8
|
17.4
|
1.0
|
|
O
|
A:GLU166
|
4.9
|
17.7
|
1.0
|
|
O
|
A:GLN189
|
4.9
|
25.3
|
1.0
|
|
CA
|
A:GLN192
|
4.9
|
17.3
|
1.0
|
|
OE1
|
A:GLN192
|
4.9
|
13.4
|
1.0
|
|
CD2
|
A:LEU167
|
4.9
|
21.4
|
1.0
|
|
HG2
|
A:GLN189
|
5.0
|
24.2
|
1.0
|
|
O
|
A:HOH615
|
5.0
|
24.8
|
1.0
|
|
HB2
|
A:MET165
|
5.0
|
14.0
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 8e26
Go back to
Fluorine Binding Sites List in 8e26
Fluorine binding site 4 out
of 6 in the Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
 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 N142S Mutant in Complex with Nirmatrelvir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:51.8
occ:1.00
|
F1
|
B:4WI401
|
0.0
|
51.8
|
1.0
|
|
C22
|
B:4WI401
|
1.3
|
46.6
|
1.0
|
|
F3
|
B:4WI401
|
2.1
|
47.4
|
1.0
|
|
F2
|
B:4WI401
|
2.1
|
45.6
|
1.0
|
|
C21
|
B:4WI401
|
2.4
|
42.0
|
1.0
|
|
H16
|
B:4WI401
|
2.6
|
36.8
|
1.0
|
|
HD3
|
B:PRO168
|
2.8
|
20.0
|
1.0
|
|
N4
|
B:4WI401
|
2.9
|
36.6
|
1.0
|
|
HA
|
B:LEU167
|
3.1
|
19.1
|
1.0
|
|
O4
|
B:4WI401
|
3.3
|
42.2
|
1.0
|
|
O
|
B:GLU166
|
3.5
|
17.4
|
1.0
|
|
HD23
|
B:LEU167
|
3.5
|
19.8
|
1.0
|
|
CD
|
B:PRO168
|
3.7
|
20.1
|
1.0
|
|
HB2
|
B:GLN192
|
3.8
|
16.4
|
1.0
|
|
CA
|
B:LEU167
|
4.0
|
19.1
|
1.0
|
|
H
|
B:GLN192
|
4.1
|
18.8
|
1.0
|
|
O
|
B:GLN192
|
4.1
|
17.7
|
1.0
|
|
H29
|
B:4WI401
|
4.1
|
31.6
|
1.0
|
|
HD2
|
B:PRO168
|
4.2
|
20.0
|
1.0
|
|
N
|
B:PRO168
|
4.2
|
19.6
|
1.0
|
|
C14
|
B:4WI401
|
4.3
|
33.0
|
1.0
|
|
O
|
B:THR190
|
4.3
|
23.5
|
1.0
|
|
C
|
B:LEU167
|
4.4
|
19.4
|
1.0
|
|
CD2
|
B:LEU167
|
4.4
|
19.8
|
1.0
|
|
C
|
B:GLU166
|
4.4
|
17.2
|
1.0
|
|
H15
|
B:4WI401
|
4.5
|
33.1
|
1.0
|
|
HD21
|
B:LEU167
|
4.5
|
19.8
|
1.0
|
|
HG3
|
B:PRO168
|
4.6
|
20.4
|
1.0
|
|
H31
|
B:4WI401
|
4.6
|
31.5
|
1.0
|
|
H20
|
B:4WI401
|
4.6
|
31.1
|
1.0
|
|
CB
|
B:GLN192
|
4.7
|
16.5
|
1.0
|
|
N
|
B:GLN192
|
4.7
|
18.7
|
1.0
|
|
N
|
B:LEU167
|
4.7
|
18.3
|
1.0
|
|
CG
|
B:PRO168
|
4.7
|
20.5
|
1.0
|
|
C23
|
B:4WI401
|
4.7
|
31.5
|
1.0
|
|
HB3
|
B:PRO168
|
4.8
|
20.3
|
1.0
|
|
H21
|
B:4WI401
|
4.9
|
31.1
|
1.0
|
|
HA
|
B:ALA191
|
4.9
|
21.9
|
1.0
|
|
C15
|
B:4WI401
|
4.9
|
31.8
|
1.0
|
|
HD22
|
B:LEU167
|
5.0
|
19.8
|
1.0
|
|
HG3
|
B:GLN192
|
5.0
|
15.5
|
1.0
|
|
C
|
B:GLN192
|
5.0
|
17.5
|
1.0
|
|
HA
|
B:PRO168
|
5.0
|
19.9
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 8e26
Go back to
Fluorine Binding Sites List in 8e26
Fluorine binding site 5 out
of 6 in the Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
 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 N142S Mutant in Complex with Nirmatrelvir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:45.6
occ:1.00
|
F2
|
B:4WI401
|
0.0
|
45.6
|
1.0
|
|
C22
|
B:4WI401
|
1.3
|
46.6
|
1.0
|
|
F1
|
B:4WI401
|
2.1
|
51.8
|
1.0
|
|
F3
|
B:4WI401
|
2.1
|
47.4
|
1.0
|
|
C21
|
B:4WI401
|
2.4
|
42.0
|
1.0
|
|
HD23
|
B:LEU167
|
2.4
|
19.8
|
1.0
|
|
H16
|
B:4WI401
|
2.9
|
36.8
|
1.0
|
|
HA
|
B:LEU167
|
2.9
|
19.1
|
1.0
|
|
N4
|
B:4WI401
|
3.0
|
36.6
|
1.0
|
|
O
|
B:GLU166
|
3.1
|
17.4
|
1.0
|
|
O4
|
B:4WI401
|
3.2
|
42.2
|
1.0
|
|
CD2
|
B:LEU167
|
3.3
|
19.8
|
1.0
|
|
HB2
|
B:GLN192
|
3.4
|
16.4
|
1.0
|
|
SD
|
B:MET165
|
3.6
|
19.7
|
1.0
|
|
HD22
|
B:LEU167
|
3.6
|
19.8
|
1.0
|
|
HB2
|
B:MET165
|
3.7
|
15.3
|
1.0
|
|
C
|
B:GLU166
|
3.8
|
17.2
|
1.0
|
|
CA
|
B:LEU167
|
3.8
|
19.1
|
1.0
|
|
HD21
|
B:LEU167
|
3.8
|
19.8
|
1.0
|
|
HD3
|
B:PRO168
|
4.0
|
20.0
|
1.0
|
|
HG
|
B:LEU167
|
4.1
|
19.8
|
1.0
|
|
N
|
B:LEU167
|
4.1
|
18.3
|
1.0
|
|
CG
|
B:LEU167
|
4.2
|
19.7
|
1.0
|
|
HE22
|
B:GLN192
|
4.3
|
14.0
|
1.0
|
|
CB
|
B:GLN192
|
4.3
|
16.5
|
1.0
|
|
HG3
|
B:MET165
|
4.3
|
16.9
|
1.0
|
|
C14
|
B:4WI401
|
4.4
|
33.0
|
1.0
|
|
CG
|
B:MET165
|
4.4
|
16.5
|
1.0
|
|
NE2
|
B:GLN192
|
4.5
|
13.9
|
1.0
|
|
CB
|
B:MET165
|
4.5
|
15.3
|
1.0
|
|
H
|
B:GLU166
|
4.5
|
15.1
|
1.0
|
|
CB
|
B:LEU167
|
4.6
|
19.8
|
1.0
|
|
HB3
|
B:GLN192
|
4.6
|
16.4
|
1.0
|
|
H15
|
B:4WI401
|
4.7
|
33.1
|
1.0
|
|
C13
|
B:4WI401
|
4.7
|
31.5
|
1.0
|
|
HE21
|
B:GLN192
|
4.7
|
14.0
|
1.0
|
|
N
|
B:GLU166
|
4.7
|
15.0
|
1.0
|
|
HG3
|
B:GLN192
|
4.7
|
15.5
|
1.0
|
|
CD
|
B:PRO168
|
4.7
|
20.1
|
1.0
|
|
CD
|
B:GLN192
|
4.8
|
14.4
|
1.0
|
|
O
|
B:GLN192
|
4.8
|
17.7
|
1.0
|
|
HD2
|
B:PRO168
|
4.8
|
20.0
|
1.0
|
|
H20
|
B:4WI401
|
4.8
|
31.1
|
1.0
|
|
O3
|
B:4WI401
|
4.8
|
32.0
|
1.0
|
|
C
|
B:LEU167
|
4.9
|
19.4
|
1.0
|
|
H
|
B:LEU167
|
4.9
|
18.2
|
1.0
|
|
CG
|
B:GLN192
|
4.9
|
15.5
|
1.0
|
|
HB3
|
B:LEU167
|
4.9
|
19.6
|
1.0
|
|
CA
|
B:GLU166
|
4.9
|
15.8
|
1.0
|
|
O
|
B:THR190
|
4.9
|
23.5
|
1.0
|
|
H26
|
B:4WI401
|
5.0
|
25.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 8e26
Go back to
Fluorine Binding Sites List in 8e26
Fluorine binding site 6 out
of 6 in the Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir
 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 N142S Mutant in Complex with Nirmatrelvir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:47.4
occ:1.00
|
F3
|
B:4WI401
|
0.0
|
47.4
|
1.0
|
|
C22
|
B:4WI401
|
1.3
|
46.6
|
1.0
|
|
F1
|
B:4WI401
|
2.1
|
51.8
|
1.0
|
|
F2
|
B:4WI401
|
2.1
|
45.6
|
1.0
|
|
C21
|
B:4WI401
|
2.4
|
42.0
|
1.0
|
|
O4
|
B:4WI401
|
2.6
|
42.2
|
1.0
|
|
O
|
B:THR190
|
2.8
|
23.5
|
1.0
|
|
HB2
|
B:GLN192
|
2.8
|
16.4
|
1.0
|
|
HE22
|
B:GLN192
|
3.0
|
14.0
|
1.0
|
|
HG3
|
B:GLN192
|
3.2
|
15.5
|
1.0
|
|
N4
|
B:4WI401
|
3.6
|
36.6
|
1.0
|
|
NE2
|
B:GLN192
|
3.6
|
13.9
|
1.0
|
|
CB
|
B:GLN192
|
3.6
|
16.5
|
1.0
|
|
CG
|
B:GLN192
|
3.7
|
15.5
|
1.0
|
|
H
|
B:GLN192
|
3.8
|
18.8
|
1.0
|
|
H16
|
B:4WI401
|
3.8
|
36.8
|
1.0
|
|
HD23
|
B:LEU167
|
3.9
|
19.8
|
1.0
|
|
H
|
B:THR190
|
4.0
|
27.8
|
1.0
|
|
CD
|
B:GLN192
|
4.0
|
14.4
|
1.0
|
|
N
|
B:GLN192
|
4.0
|
18.7
|
1.0
|
|
C
|
B:THR190
|
4.1
|
25.2
|
1.0
|
|
HE21
|
B:GLN192
|
4.1
|
14.0
|
1.0
|
|
O
|
B:ARG188
|
4.2
|
28.9
|
1.0
|
|
HA
|
B:GLN189
|
4.3
|
30.8
|
1.0
|
|
HB3
|
B:GLN192
|
4.3
|
16.4
|
1.0
|
|
CA
|
B:GLN192
|
4.4
|
17.3
|
1.0
|
|
HD3
|
B:PRO168
|
4.4
|
20.0
|
1.0
|
|
HA
|
B:ALA191
|
4.4
|
21.9
|
1.0
|
|
N
|
B:THR190
|
4.5
|
27.8
|
1.0
|
|
O
|
B:GLN192
|
4.5
|
17.7
|
1.0
|
|
HA
|
B:LEU167
|
4.5
|
19.1
|
1.0
|
|
C
|
B:ALA191
|
4.6
|
20.3
|
1.0
|
|
HG2
|
B:GLN192
|
4.6
|
15.4
|
1.0
|
|
SD
|
B:MET165
|
4.7
|
19.7
|
1.0
|
|
CD2
|
B:LEU167
|
4.7
|
19.8
|
1.0
|
|
H15
|
B:4WI401
|
4.7
|
33.1
|
1.0
|
|
C14
|
B:4WI401
|
4.8
|
33.0
|
1.0
|
|
HD22
|
B:LEU167
|
4.8
|
19.8
|
1.0
|
|
HD21
|
B:LEU167
|
4.9
|
19.8
|
1.0
|
|
O
|
B:GLU166
|
4.9
|
17.4
|
1.0
|
|
CA
|
B:ALA191
|
4.9
|
21.9
|
1.0
|
|
N
|
B:ALA191
|
4.9
|
23.4
|
1.0
|
|
C
|
B:GLN192
|
4.9
|
17.5
|
1.0
|
|
CA
|
B:THR190
|
5.0
|
26.4
|
1.0
|
|
Reference:
G.D.Noske,
A.S.Godoy,
G.Oliva.
Crystal Structure of Sars-Cov-2 Main Protease N142S Mutant in Complex with Nirmatrelvir To Be Published.
Page generated: Wed Jul 16 03:36:45 2025
|
