Fluorine in PDB 7m04: Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Enzymatic activity of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
All present enzymatic activity of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C:
3.4.22.69;
Protein crystallography data
The structure of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C, PDB code: 7m04
was solved by
S.Lovell,
M.M.Kashipathy,
K.P.Battaile,
S.D.Chamandi,
A.D.Rathnayake,
Y.Kim,
K.D.Perera,
A.R.M.Jesri,
H.N.Nguyen,
M.A.Baird,
M.J.Miller,
W.C.Groutas,
K.O.Chang,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.43 /
1.75
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
55.299,
98.825,
58.856,
90,
108,
90
|
R / Rfree (%)
|
18 /
22.3
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Binding sites:
The binding sites of Fluorine atom in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
(pdb code 7m04). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 20 binding sites of Fluorine where determined in the
Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C, PDB code: 7m04:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 1 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:45.4
occ:0.50
|
F24
|
A:YLV401
|
0.0
|
45.4
|
0.5
|
F24
|
A:YM1402
|
0.1
|
45.4
|
0.5
|
C23
|
A:YM1402
|
1.3
|
44.2
|
0.5
|
C23
|
A:YLV401
|
1.4
|
44.2
|
0.5
|
C22
|
A:YM1402
|
2.3
|
42.5
|
0.5
|
C25
|
A:YM1402
|
2.3
|
43.0
|
0.5
|
C22
|
A:YLV401
|
2.4
|
42.5
|
0.5
|
C25
|
A:YLV401
|
2.4
|
43.0
|
0.5
|
F26
|
A:YM1402
|
2.7
|
49.0
|
0.5
|
F26
|
A:YLV401
|
2.8
|
49.0
|
0.5
|
C21
|
A:YLV401
|
2.8
|
40.4
|
0.5
|
C21
|
A:YM1402
|
2.8
|
40.3
|
0.5
|
N
|
A:THR190
|
2.9
|
27.4
|
1.0
|
C
|
A:GLN189
|
3.0
|
34.9
|
1.0
|
CD
|
A:GLN189
|
3.1
|
31.2
|
1.0
|
NE2
|
A:GLN189
|
3.1
|
38.4
|
1.0
|
CA
|
A:GLN189
|
3.2
|
34.8
|
1.0
|
O20
|
A:YLV401
|
3.3
|
35.3
|
0.5
|
O20
|
A:YM1402
|
3.3
|
35.3
|
0.5
|
CG
|
A:GLN189
|
3.3
|
34.4
|
1.0
|
O
|
A:THR190
|
3.3
|
28.8
|
1.0
|
C
|
A:THR190
|
3.4
|
29.7
|
1.0
|
CA
|
A:THR190
|
3.6
|
30.9
|
1.0
|
C31
|
A:YM1402
|
3.6
|
49.7
|
0.5
|
C27
|
A:YM1402
|
3.6
|
52.5
|
0.5
|
C31
|
A:YLV401
|
3.6
|
49.6
|
0.5
|
C27
|
A:YLV401
|
3.7
|
52.5
|
0.5
|
OE1
|
A:GLN189
|
3.7
|
33.7
|
1.0
|
O
|
A:GLN189
|
3.7
|
33.2
|
1.0
|
CB
|
A:GLN189
|
3.8
|
36.1
|
1.0
|
C29
|
A:YM1402
|
4.1
|
51.3
|
0.5
|
C29
|
A:YLV401
|
4.1
|
51.3
|
0.5
|
C19
|
A:YLV401
|
4.2
|
36.4
|
0.5
|
C19
|
A:YM1402
|
4.2
|
36.4
|
0.5
|
N
|
A:ALA191
|
4.2
|
34.1
|
1.0
|
N18
|
A:YLV401
|
4.3
|
28.4
|
0.5
|
O
|
A:ARG188
|
4.3
|
27.3
|
1.0
|
N18
|
A:YM1402
|
4.3
|
28.5
|
0.5
|
N
|
A:GLN189
|
4.5
|
28.7
|
1.0
|
O
|
A:HOH548
|
4.6
|
30.1
|
1.0
|
F28
|
A:YM1402
|
4.7
|
61.9
|
0.5
|
F32
|
A:YM1402
|
4.7
|
47.9
|
0.5
|
F32
|
A:YLV401
|
4.8
|
47.8
|
0.5
|
F28
|
A:YLV401
|
4.8
|
61.9
|
0.5
|
C
|
A:ARG188
|
4.8
|
32.2
|
1.0
|
CA
|
A:ALA191
|
4.9
|
33.9
|
1.0
|
|
Fluorine binding site 2 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 2 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:49.0
occ:0.50
|
F26
|
A:YLV401
|
0.0
|
49.0
|
0.5
|
F26
|
A:YM1402
|
0.1
|
49.0
|
0.5
|
C25
|
A:YM1402
|
1.3
|
43.0
|
0.5
|
C25
|
A:YLV401
|
1.4
|
43.0
|
0.5
|
C27
|
A:YM1402
|
2.3
|
52.5
|
0.5
|
C27
|
A:YLV401
|
2.4
|
52.5
|
0.5
|
C23
|
A:YLV401
|
2.4
|
44.2
|
0.5
|
C23
|
A:YM1402
|
2.4
|
44.2
|
0.5
|
F28
|
A:YM1402
|
2.7
|
61.9
|
0.5
|
F28
|
A:YLV401
|
2.8
|
61.9
|
0.5
|
F24
|
A:YLV401
|
2.8
|
45.4
|
0.5
|
F24
|
A:YM1402
|
2.8
|
45.4
|
0.5
|
O
|
A:HOH538
|
3.3
|
47.5
|
1.0
|
N
|
A:ALA191
|
3.4
|
34.1
|
1.0
|
C
|
A:THR190
|
3.4
|
29.7
|
1.0
|
CA
|
A:THR190
|
3.5
|
30.9
|
1.0
|
C29
|
A:YM1402
|
3.6
|
51.3
|
0.5
|
C29
|
A:YLV401
|
3.6
|
51.3
|
0.5
|
C22
|
A:YM1402
|
3.6
|
42.5
|
0.5
|
C22
|
A:YLV401
|
3.7
|
42.5
|
0.5
|
O
|
A:GLN189
|
3.7
|
33.2
|
1.0
|
O
|
A:HOH563
|
3.8
|
32.0
|
1.0
|
N
|
A:THR190
|
3.8
|
27.4
|
1.0
|
C
|
A:GLN189
|
3.8
|
34.9
|
1.0
|
C31
|
A:YM1402
|
4.1
|
49.7
|
0.5
|
O
|
A:THR190
|
4.1
|
28.8
|
1.0
|
C31
|
A:YLV401
|
4.1
|
49.6
|
0.5
|
CA
|
A:ALA191
|
4.2
|
33.9
|
1.0
|
CG
|
A:GLN189
|
4.3
|
34.4
|
1.0
|
CB
|
A:ALA191
|
4.4
|
31.3
|
1.0
|
NE2
|
A:GLN189
|
4.5
|
38.4
|
1.0
|
F30
|
A:YM1402
|
4.7
|
50.5
|
0.5
|
F30
|
A:YLV401
|
4.8
|
50.5
|
0.5
|
CD
|
A:GLN189
|
4.8
|
31.2
|
1.0
|
CA
|
A:GLN189
|
4.8
|
34.8
|
1.0
|
CB
|
A:THR190
|
4.9
|
35.6
|
1.0
|
C21
|
A:YLV401
|
4.9
|
40.4
|
0.5
|
C21
|
A:YM1402
|
4.9
|
40.3
|
0.5
|
|
Fluorine binding site 3 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 3 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:61.9
occ:0.50
|
F28
|
A:YLV401
|
0.0
|
61.9
|
0.5
|
F28
|
A:YM1402
|
0.1
|
61.9
|
0.5
|
C27
|
A:YLV401
|
1.4
|
52.5
|
0.5
|
C27
|
A:YM1402
|
1.4
|
52.5
|
0.5
|
C29
|
A:YM1402
|
2.3
|
51.3
|
0.5
|
C29
|
A:YLV401
|
2.4
|
51.3
|
0.5
|
C25
|
A:YLV401
|
2.4
|
43.0
|
0.5
|
C25
|
A:YM1402
|
2.5
|
43.0
|
0.5
|
F30
|
A:YM1402
|
2.7
|
50.5
|
0.5
|
F30
|
A:YLV401
|
2.8
|
50.5
|
0.5
|
F26
|
A:YLV401
|
2.8
|
49.0
|
0.5
|
F26
|
A:YM1402
|
2.9
|
49.0
|
0.5
|
CB
|
A:ALA191
|
3.5
|
31.3
|
1.0
|
C31
|
A:YM1402
|
3.6
|
49.7
|
0.5
|
C31
|
A:YLV401
|
3.7
|
49.6
|
0.5
|
C23
|
A:YLV401
|
3.7
|
44.2
|
0.5
|
C23
|
A:YM1402
|
3.7
|
44.2
|
0.5
|
CA
|
A:ALA191
|
4.1
|
33.9
|
1.0
|
C22
|
A:YLV401
|
4.2
|
42.5
|
0.5
|
C22
|
A:YM1402
|
4.2
|
42.5
|
0.5
|
N
|
A:ALA191
|
4.2
|
34.1
|
1.0
|
O
|
A:HOH563
|
4.6
|
32.0
|
1.0
|
F32
|
A:YM1402
|
4.7
|
47.9
|
0.5
|
F32
|
A:YLV401
|
4.8
|
47.8
|
0.5
|
F24
|
A:YLV401
|
4.8
|
45.4
|
0.5
|
F24
|
A:YM1402
|
4.8
|
45.4
|
0.5
|
C
|
A:THR190
|
4.9
|
29.7
|
1.0
|
|
Fluorine binding site 4 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 4 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:50.5
occ:0.50
|
F30
|
A:YLV401
|
0.0
|
50.5
|
0.5
|
F30
|
A:YM1402
|
0.2
|
50.5
|
0.5
|
C29
|
A:YLV401
|
1.4
|
51.3
|
0.5
|
C29
|
A:YM1402
|
1.4
|
51.3
|
0.5
|
C27
|
A:YLV401
|
2.4
|
52.5
|
0.5
|
C31
|
A:YLV401
|
2.4
|
49.6
|
0.5
|
C31
|
A:YM1402
|
2.4
|
49.7
|
0.5
|
C27
|
A:YM1402
|
2.5
|
52.5
|
0.5
|
F32
|
A:YM1402
|
2.7
|
47.9
|
0.5
|
F28
|
A:YLV401
|
2.8
|
61.9
|
0.5
|
F32
|
A:YLV401
|
2.8
|
47.8
|
0.5
|
F28
|
A:YM1402
|
2.8
|
61.9
|
0.5
|
CG
|
A:PRO168
|
3.6
|
37.7
|
1.0
|
C25
|
A:YLV401
|
3.7
|
43.0
|
0.5
|
C22
|
A:YLV401
|
3.7
|
42.5
|
0.5
|
C22
|
A:YM1402
|
3.7
|
42.5
|
0.5
|
C25
|
A:YM1402
|
3.7
|
43.0
|
0.5
|
CB
|
A:PRO168
|
3.8
|
32.9
|
1.0
|
CA
|
A:PRO168
|
3.8
|
33.3
|
1.0
|
C23
|
A:YLV401
|
4.2
|
44.2
|
0.5
|
N
|
A:PRO168
|
4.2
|
31.8
|
1.0
|
C23
|
A:YM1402
|
4.2
|
44.2
|
0.5
|
CD
|
A:PRO168
|
4.3
|
34.1
|
1.0
|
CB
|
A:ALA191
|
4.5
|
31.3
|
1.0
|
F26
|
A:YLV401
|
4.8
|
49.0
|
0.5
|
CA
|
A:ALA191
|
4.8
|
33.9
|
1.0
|
F26
|
A:YM1402
|
4.8
|
49.0
|
0.5
|
C
|
A:LEU167
|
4.9
|
34.4
|
1.0
|
C21
|
A:YLV401
|
5.0
|
40.4
|
0.5
|
C21
|
A:YM1402
|
5.0
|
40.3
|
0.5
|
|
Fluorine binding site 5 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 5 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:47.8
occ:0.50
|
F32
|
A:YLV401
|
0.0
|
47.8
|
0.5
|
F32
|
A:YM1402
|
0.1
|
47.9
|
0.5
|
C31
|
A:YLV401
|
1.4
|
49.6
|
0.5
|
C31
|
A:YM1402
|
1.4
|
49.7
|
0.5
|
C29
|
A:YLV401
|
2.4
|
51.3
|
0.5
|
C22
|
A:YLV401
|
2.4
|
42.5
|
0.5
|
C22
|
A:YM1402
|
2.4
|
42.5
|
0.5
|
C29
|
A:YM1402
|
2.4
|
51.3
|
0.5
|
F30
|
A:YLV401
|
2.8
|
50.5
|
0.5
|
F30
|
A:YM1402
|
2.8
|
50.5
|
0.5
|
C21
|
A:YLV401
|
2.9
|
40.4
|
0.5
|
C21
|
A:YM1402
|
2.9
|
40.3
|
0.5
|
O
|
A:GLU166
|
3.2
|
34.1
|
1.0
|
O20
|
A:YLV401
|
3.6
|
35.3
|
0.5
|
C27
|
A:YLV401
|
3.6
|
52.5
|
0.5
|
C23
|
A:YLV401
|
3.6
|
44.2
|
0.5
|
O20
|
A:YM1402
|
3.7
|
35.3
|
0.5
|
C23
|
A:YM1402
|
3.7
|
44.2
|
0.5
|
N
|
A:PRO168
|
3.7
|
31.8
|
1.0
|
C
|
A:LEU167
|
3.7
|
34.4
|
1.0
|
C27
|
A:YM1402
|
3.7
|
52.5
|
0.5
|
C
|
A:GLU166
|
3.8
|
27.9
|
1.0
|
O
|
A:HOH548
|
4.0
|
30.1
|
1.0
|
CA
|
A:LEU167
|
4.0
|
21.3
|
1.0
|
O
|
A:LEU167
|
4.1
|
30.1
|
1.0
|
CA
|
A:PRO168
|
4.1
|
33.3
|
1.0
|
CD
|
A:PRO168
|
4.1
|
34.1
|
1.0
|
C25
|
A:YLV401
|
4.1
|
43.0
|
0.5
|
C25
|
A:YM1402
|
4.2
|
43.0
|
0.5
|
N
|
A:LEU167
|
4.3
|
21.0
|
1.0
|
CG
|
A:PRO168
|
4.4
|
37.7
|
1.0
|
CB
|
A:GLU166
|
4.6
|
29.0
|
1.0
|
C19
|
A:YLV401
|
4.7
|
36.4
|
0.5
|
F24
|
A:YLV401
|
4.8
|
45.4
|
0.5
|
F28
|
A:YLV401
|
4.8
|
61.9
|
0.5
|
C19
|
A:YM1402
|
4.8
|
36.4
|
0.5
|
F24
|
A:YM1402
|
4.8
|
45.4
|
0.5
|
CA
|
A:GLU166
|
4.8
|
21.6
|
1.0
|
F28
|
A:YM1402
|
4.8
|
61.9
|
0.5
|
CB
|
A:PRO168
|
4.8
|
32.9
|
1.0
|
O33
|
A:YLV401
|
4.8
|
31.9
|
0.5
|
O33
|
A:YM1402
|
4.9
|
31.9
|
0.5
|
CG
|
A:GLU166
|
4.9
|
33.2
|
1.0
|
|
Fluorine binding site 6 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 6 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:45.4
occ:0.50
|
F24
|
A:YM1402
|
0.0
|
45.4
|
0.5
|
F24
|
A:YLV401
|
0.1
|
45.4
|
0.5
|
C23
|
A:YM1402
|
1.4
|
44.2
|
0.5
|
C23
|
A:YLV401
|
1.4
|
44.2
|
0.5
|
C22
|
A:YM1402
|
2.4
|
42.5
|
0.5
|
C22
|
A:YLV401
|
2.4
|
42.5
|
0.5
|
C25
|
A:YM1402
|
2.4
|
43.0
|
0.5
|
C25
|
A:YLV401
|
2.5
|
43.0
|
0.5
|
F26
|
A:YM1402
|
2.8
|
49.0
|
0.5
|
C21
|
A:YLV401
|
2.8
|
40.4
|
0.5
|
C21
|
A:YM1402
|
2.8
|
40.3
|
0.5
|
F26
|
A:YLV401
|
2.8
|
49.0
|
0.5
|
N
|
A:THR190
|
2.9
|
27.4
|
1.0
|
C
|
A:GLN189
|
3.0
|
34.9
|
1.0
|
CD
|
A:GLN189
|
3.1
|
31.2
|
1.0
|
NE2
|
A:GLN189
|
3.1
|
38.4
|
1.0
|
CA
|
A:GLN189
|
3.2
|
34.8
|
1.0
|
O20
|
A:YLV401
|
3.2
|
35.3
|
0.5
|
O20
|
A:YM1402
|
3.3
|
35.3
|
0.5
|
CG
|
A:GLN189
|
3.3
|
34.4
|
1.0
|
O
|
A:THR190
|
3.3
|
28.8
|
1.0
|
C
|
A:THR190
|
3.5
|
29.7
|
1.0
|
CA
|
A:THR190
|
3.6
|
30.9
|
1.0
|
OE1
|
A:GLN189
|
3.6
|
33.7
|
1.0
|
C31
|
A:YM1402
|
3.6
|
49.7
|
0.5
|
C27
|
A:YM1402
|
3.7
|
52.5
|
0.5
|
C31
|
A:YLV401
|
3.7
|
49.6
|
0.5
|
O
|
A:GLN189
|
3.7
|
33.2
|
1.0
|
C27
|
A:YLV401
|
3.7
|
52.5
|
0.5
|
CB
|
A:GLN189
|
3.8
|
36.1
|
1.0
|
C19
|
A:YLV401
|
4.1
|
36.4
|
0.5
|
C29
|
A:YM1402
|
4.1
|
51.3
|
0.5
|
C19
|
A:YM1402
|
4.1
|
36.4
|
0.5
|
C29
|
A:YLV401
|
4.2
|
51.3
|
0.5
|
N18
|
A:YLV401
|
4.2
|
28.4
|
0.5
|
O
|
A:ARG188
|
4.2
|
27.3
|
1.0
|
N18
|
A:YM1402
|
4.3
|
28.5
|
0.5
|
N
|
A:ALA191
|
4.3
|
34.1
|
1.0
|
N
|
A:GLN189
|
4.4
|
28.7
|
1.0
|
O
|
A:HOH548
|
4.6
|
30.1
|
1.0
|
F32
|
A:YM1402
|
4.8
|
47.9
|
0.5
|
C
|
A:ARG188
|
4.8
|
32.2
|
1.0
|
F32
|
A:YLV401
|
4.8
|
47.8
|
0.5
|
F28
|
A:YM1402
|
4.8
|
61.9
|
0.5
|
F28
|
A:YLV401
|
4.8
|
61.9
|
0.5
|
CA
|
A:ALA191
|
5.0
|
33.9
|
1.0
|
|
Fluorine binding site 7 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 7 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:49.0
occ:0.50
|
F26
|
A:YM1402
|
0.0
|
49.0
|
0.5
|
F26
|
A:YLV401
|
0.1
|
49.0
|
0.5
|
C25
|
A:YM1402
|
1.4
|
43.0
|
0.5
|
C25
|
A:YLV401
|
1.4
|
43.0
|
0.5
|
C23
|
A:YLV401
|
2.4
|
44.2
|
0.5
|
C27
|
A:YM1402
|
2.4
|
52.5
|
0.5
|
C23
|
A:YM1402
|
2.4
|
44.2
|
0.5
|
C27
|
A:YLV401
|
2.5
|
52.5
|
0.5
|
F24
|
A:YLV401
|
2.7
|
45.4
|
0.5
|
F28
|
A:YM1402
|
2.8
|
61.9
|
0.5
|
F24
|
A:YM1402
|
2.8
|
45.4
|
0.5
|
F28
|
A:YLV401
|
2.9
|
61.9
|
0.5
|
O
|
A:HOH538
|
3.3
|
47.5
|
1.0
|
N
|
A:ALA191
|
3.4
|
34.1
|
1.0
|
C
|
A:THR190
|
3.4
|
29.7
|
1.0
|
CA
|
A:THR190
|
3.4
|
30.9
|
1.0
|
O
|
A:GLN189
|
3.6
|
33.2
|
1.0
|
C29
|
A:YM1402
|
3.7
|
51.3
|
0.5
|
C22
|
A:YM1402
|
3.7
|
42.5
|
0.5
|
C22
|
A:YLV401
|
3.7
|
42.5
|
0.5
|
N
|
A:THR190
|
3.7
|
27.4
|
1.0
|
C29
|
A:YLV401
|
3.7
|
51.3
|
0.5
|
C
|
A:GLN189
|
3.7
|
34.9
|
1.0
|
O
|
A:HOH563
|
3.8
|
32.0
|
1.0
|
O
|
A:THR190
|
4.1
|
28.8
|
1.0
|
C31
|
A:YM1402
|
4.1
|
49.7
|
0.5
|
C31
|
A:YLV401
|
4.2
|
49.6
|
0.5
|
CA
|
A:ALA191
|
4.2
|
33.9
|
1.0
|
CG
|
A:GLN189
|
4.2
|
34.4
|
1.0
|
NE2
|
A:GLN189
|
4.4
|
38.4
|
1.0
|
CB
|
A:ALA191
|
4.5
|
31.3
|
1.0
|
CA
|
A:GLN189
|
4.7
|
34.8
|
1.0
|
CD
|
A:GLN189
|
4.7
|
31.2
|
1.0
|
F30
|
A:YM1402
|
4.8
|
50.5
|
0.5
|
F30
|
A:YLV401
|
4.8
|
50.5
|
0.5
|
CB
|
A:THR190
|
4.9
|
35.6
|
1.0
|
C21
|
A:YLV401
|
4.9
|
40.4
|
0.5
|
C21
|
A:YM1402
|
4.9
|
40.3
|
0.5
|
|
Fluorine binding site 8 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 8 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:61.9
occ:0.50
|
F28
|
A:YM1402
|
0.0
|
61.9
|
0.5
|
F28
|
A:YLV401
|
0.1
|
61.9
|
0.5
|
C27
|
A:YLV401
|
1.4
|
52.5
|
0.5
|
C27
|
A:YM1402
|
1.4
|
52.5
|
0.5
|
C25
|
A:YLV401
|
2.3
|
43.0
|
0.5
|
C29
|
A:YM1402
|
2.4
|
51.3
|
0.5
|
C25
|
A:YM1402
|
2.4
|
43.0
|
0.5
|
C29
|
A:YLV401
|
2.4
|
51.3
|
0.5
|
F26
|
A:YLV401
|
2.7
|
49.0
|
0.5
|
F30
|
A:YM1402
|
2.8
|
50.5
|
0.5
|
F26
|
A:YM1402
|
2.8
|
49.0
|
0.5
|
F30
|
A:YLV401
|
2.8
|
50.5
|
0.5
|
C23
|
A:YLV401
|
3.6
|
44.2
|
0.5
|
CB
|
A:ALA191
|
3.6
|
31.3
|
1.0
|
C31
|
A:YM1402
|
3.7
|
49.7
|
0.5
|
C23
|
A:YM1402
|
3.7
|
44.2
|
0.5
|
C31
|
A:YLV401
|
3.7
|
49.6
|
0.5
|
C22
|
A:YLV401
|
4.1
|
42.5
|
0.5
|
C22
|
A:YM1402
|
4.2
|
42.5
|
0.5
|
CA
|
A:ALA191
|
4.2
|
33.9
|
1.0
|
N
|
A:ALA191
|
4.2
|
34.1
|
1.0
|
O
|
A:HOH563
|
4.6
|
32.0
|
1.0
|
F24
|
A:YLV401
|
4.7
|
45.4
|
0.5
|
F32
|
A:YM1402
|
4.8
|
47.9
|
0.5
|
F24
|
A:YM1402
|
4.8
|
45.4
|
0.5
|
F32
|
A:YLV401
|
4.8
|
47.8
|
0.5
|
C
|
A:THR190
|
4.9
|
29.7
|
1.0
|
|
Fluorine binding site 9 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 9 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:50.5
occ:0.50
|
F30
|
A:YM1402
|
0.0
|
50.5
|
0.5
|
F30
|
A:YLV401
|
0.2
|
50.5
|
0.5
|
C29
|
A:YLV401
|
1.3
|
51.3
|
0.5
|
C29
|
A:YM1402
|
1.4
|
51.3
|
0.5
|
C27
|
A:YLV401
|
2.3
|
52.5
|
0.5
|
C27
|
A:YM1402
|
2.4
|
52.5
|
0.5
|
C31
|
A:YLV401
|
2.4
|
49.6
|
0.5
|
C31
|
A:YM1402
|
2.4
|
49.7
|
0.5
|
F28
|
A:YLV401
|
2.7
|
61.9
|
0.5
|
F28
|
A:YM1402
|
2.8
|
61.9
|
0.5
|
F32
|
A:YM1402
|
2.8
|
47.9
|
0.5
|
F32
|
A:YLV401
|
2.8
|
47.8
|
0.5
|
C25
|
A:YLV401
|
3.6
|
43.0
|
0.5
|
C22
|
A:YLV401
|
3.7
|
42.5
|
0.5
|
C25
|
A:YM1402
|
3.7
|
43.0
|
0.5
|
C22
|
A:YM1402
|
3.7
|
42.5
|
0.5
|
CG
|
A:PRO168
|
3.7
|
37.7
|
1.0
|
CB
|
A:PRO168
|
3.9
|
32.9
|
1.0
|
CA
|
A:PRO168
|
3.9
|
33.3
|
1.0
|
C23
|
A:YLV401
|
4.1
|
44.2
|
0.5
|
C23
|
A:YM1402
|
4.2
|
44.2
|
0.5
|
N
|
A:PRO168
|
4.3
|
31.8
|
1.0
|
CD
|
A:PRO168
|
4.4
|
34.1
|
1.0
|
CB
|
A:ALA191
|
4.5
|
31.3
|
1.0
|
F26
|
A:YLV401
|
4.7
|
49.0
|
0.5
|
F26
|
A:YM1402
|
4.8
|
49.0
|
0.5
|
CA
|
A:ALA191
|
4.9
|
33.9
|
1.0
|
C21
|
A:YLV401
|
5.0
|
40.4
|
0.5
|
C21
|
A:YM1402
|
5.0
|
40.3
|
0.5
|
|
Fluorine binding site 10 out
of 20 in 7m04
Go back to
Fluorine Binding Sites List in 7m04
Fluorine binding site 10 out
of 20 in the Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:47.9
occ:0.50
|
F32
|
A:YM1402
|
0.0
|
47.9
|
0.5
|
F32
|
A:YLV401
|
0.1
|
47.8
|
0.5
|
C31
|
A:YLV401
|
1.3
|
49.6
|
0.5
|
C31
|
A:YM1402
|
1.4
|
49.7
|
0.5
|
C29
|
A:YLV401
|
2.3
|
51.3
|
0.5
|
C22
|
A:YLV401
|
2.4
|
42.5
|
0.5
|
C29
|
A:YM1402
|
2.4
|
51.3
|
0.5
|
C22
|
A:YM1402
|
2.4
|
42.5
|
0.5
|
F30
|
A:YLV401
|
2.7
|
50.5
|
0.5
|
F30
|
A:YM1402
|
2.8
|
50.5
|
0.5
|
C21
|
A:YLV401
|
2.9
|
40.4
|
0.5
|
C21
|
A:YM1402
|
2.9
|
40.3
|
0.5
|
O
|
A:GLU166
|
3.2
|
34.1
|
1.0
|
O20
|
A:YLV401
|
3.6
|
35.3
|
0.5
|
C27
|
A:YLV401
|
3.6
|
52.5
|
0.5
|
O20
|
A:YM1402
|
3.6
|
35.3
|
0.5
|
C23
|
A:YLV401
|
3.6
|
44.2
|
0.5
|
C23
|
A:YM1402
|
3.6
|
44.2
|
0.5
|
C27
|
A:YM1402
|
3.6
|
52.5
|
0.5
|
N
|
A:PRO168
|
3.8
|
31.8
|
1.0
|
C
|
A:LEU167
|
3.8
|
34.4
|
1.0
|
C
|
A:GLU166
|
3.9
|
27.9
|
1.0
|
C25
|
A:YLV401
|
4.1
|
43.0
|
0.5
|
O
|
A:HOH548
|
4.1
|
30.1
|
1.0
|
CA
|
A:LEU167
|
4.1
|
21.3
|
1.0
|
C25
|
A:YM1402
|
4.1
|
43.0
|
0.5
|
CA
|
A:PRO168
|
4.1
|
33.3
|
1.0
|
O
|
A:LEU167
|
4.1
|
30.1
|
1.0
|
CD
|
A:PRO168
|
4.2
|
34.1
|
1.0
|
N
|
A:LEU167
|
4.3
|
21.0
|
1.0
|
CG
|
A:PRO168
|
4.5
|
37.7
|
1.0
|
CB
|
A:GLU166
|
4.6
|
29.0
|
1.0
|
C19
|
A:YLV401
|
4.7
|
36.4
|
0.5
|
F28
|
A:YLV401
|
4.7
|
61.9
|
0.5
|
F24
|
A:YLV401
|
4.7
|
45.4
|
0.5
|
C19
|
A:YM1402
|
4.7
|
36.4
|
0.5
|
F24
|
A:YM1402
|
4.8
|
45.4
|
0.5
|
F28
|
A:YM1402
|
4.8
|
61.9
|
0.5
|
O33
|
A:YLV401
|
4.8
|
31.9
|
0.5
|
CA
|
A:GLU166
|
4.8
|
21.6
|
1.0
|
CB
|
A:PRO168
|
4.9
|
32.9
|
1.0
|
O33
|
A:YM1402
|
4.9
|
31.9
|
0.5
|
CG
|
A:GLU166
|
4.9
|
33.2
|
1.0
|
|
Reference:
S.D.Chamandi,
A.D.Rathnayake,
J.Zhang,
Y.Kim,
K.D.Perera,
A.R.M.Jesri,
H.N.Nguyen,
M.A.Baird,
S.Makin,
D.K.Meyerholz,
M.M.Kashipathy,
K.P.Battaile,
S.Lovell,
S.Perlman,
K.O.Chang,
W.C.Groutas.
Structure of Sars-Cov-2 3CL Protease in Complex with Inhibitor 21C To Be Published.
Page generated: Fri Aug 2 09:11:14 2024
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