Fluorine in PDB 7maz: Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139:
3.4.22.69;
Protein crystallography data
The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139, PDB code: 7maz
was solved by
G.J.Lockbaum,
C.A.Schiffer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.63 /
1.70
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.823,
105.273,
52.894,
90,
104.05,
90
|
R / Rfree (%)
|
16.4 /
20.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
(pdb code 7maz). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139, PDB code: 7maz:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7maz
Go back to
Fluorine Binding Sites List in 7maz
Fluorine binding site 1 out
of 6 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:35.5
occ:0.61
|
F30
|
A:YVD401
|
0.0
|
35.5
|
0.6
|
F30
|
A:YVD401
|
0.2
|
35.1
|
0.4
|
C24
|
A:YVD401
|
1.3
|
28.3
|
0.6
|
C24
|
A:YVD401
|
1.4
|
28.2
|
0.4
|
C29
|
A:YVD401
|
2.4
|
29.5
|
0.4
|
C25
|
A:YVD401
|
2.4
|
28.7
|
0.6
|
C29
|
A:YVD401
|
2.5
|
29.9
|
0.6
|
C25
|
A:YVD401
|
2.5
|
28.4
|
0.4
|
H291
|
A:YVD401
|
2.6
|
35.5
|
0.4
|
H251
|
A:YVD401
|
2.6
|
34.5
|
0.6
|
HA
|
A:ASP187
|
2.6
|
22.4
|
1.0
|
H291
|
A:YVD401
|
2.7
|
35.9
|
0.6
|
H251
|
A:YVD401
|
2.8
|
34.1
|
0.4
|
N
|
A:ARG188
|
2.8
|
21.9
|
1.0
|
C
|
A:ASP187
|
2.8
|
21.7
|
1.0
|
C
|
A:ARG188
|
2.9
|
22.8
|
1.0
|
O
|
A:ARG188
|
3.0
|
21.4
|
1.0
|
H
|
A:ARG188
|
3.1
|
26.3
|
1.0
|
CA
|
A:ASP187
|
3.2
|
18.7
|
1.0
|
CA
|
A:ARG188
|
3.2
|
30.0
|
1.0
|
HA
|
A:ARG188
|
3.3
|
36.0
|
1.0
|
H391
|
A:YVD401
|
3.3
|
25.3
|
0.4
|
O
|
A:ASP187
|
3.3
|
19.1
|
1.0
|
H391
|
A:YVD401
|
3.3
|
24.7
|
0.6
|
N
|
A:GLN189
|
3.4
|
19.9
|
1.0
|
HA
|
A:GLN189
|
3.5
|
28.1
|
1.0
|
O
|
A:VAL186
|
3.8
|
20.2
|
1.0
|
C26
|
A:YVD401
|
3.8
|
25.4
|
0.6
|
C28
|
A:YVD401
|
3.8
|
26.8
|
0.4
|
C28
|
A:YVD401
|
3.8
|
27.0
|
0.6
|
HB2
|
A:ASP187
|
3.8
|
27.3
|
1.0
|
H
|
A:GLN189
|
3.9
|
23.9
|
1.0
|
H381
|
A:YVD401
|
3.9
|
23.9
|
0.4
|
C26
|
A:YVD401
|
3.9
|
25.3
|
0.4
|
CA
|
A:GLN189
|
3.9
|
23.4
|
1.0
|
HB2
|
A:GLN189
|
3.9
|
25.7
|
1.0
|
H381
|
A:YVD401
|
4.0
|
23.6
|
0.6
|
C39
|
A:YVD401
|
4.0
|
21.1
|
0.4
|
C39
|
A:YVD401
|
4.1
|
20.5
|
0.6
|
CB
|
A:ASP187
|
4.1
|
22.8
|
1.0
|
HE22
|
A:GLN192
|
4.1
|
27.5
|
1.0
|
C27
|
A:YVD401
|
4.3
|
21.4
|
0.6
|
N
|
A:ASP187
|
4.3
|
16.3
|
1.0
|
C27
|
A:YVD401
|
4.3
|
21.5
|
0.4
|
C38
|
A:YVD401
|
4.3
|
19.9
|
0.4
|
C38
|
A:YVD401
|
4.4
|
19.7
|
0.6
|
SD
|
A:MET165
|
4.4
|
25.9
|
1.0
|
CB
|
A:GLN189
|
4.4
|
21.4
|
1.0
|
C
|
A:VAL186
|
4.5
|
16.9
|
1.0
|
HB3
|
A:ASP187
|
4.5
|
27.3
|
1.0
|
H281
|
A:YVD401
|
4.5
|
32.2
|
0.4
|
H261
|
A:YVD401
|
4.5
|
30.4
|
0.6
|
H281
|
A:YVD401
|
4.6
|
32.5
|
0.6
|
HE21
|
A:GLN192
|
4.6
|
27.5
|
1.0
|
HG3
|
A:GLN189
|
4.6
|
22.7
|
1.0
|
H261
|
A:YVD401
|
4.7
|
30.4
|
0.4
|
NE2
|
A:GLN192
|
4.7
|
22.9
|
1.0
|
CB
|
A:ARG188
|
4.7
|
26.2
|
1.0
|
HH
|
A:TYR54
|
4.8
|
31.5
|
1.0
|
HB2
|
A:ARG188
|
5.0
|
31.4
|
1.0
|
H
|
A:ASP187
|
5.0
|
19.6
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7maz
Go back to
Fluorine Binding Sites List in 7maz
Fluorine binding site 2 out
of 6 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:35.1
occ:0.39
|
F30
|
A:YVD401
|
0.0
|
35.1
|
0.4
|
F30
|
A:YVD401
|
0.2
|
35.5
|
0.6
|
C24
|
A:YVD401
|
1.3
|
28.3
|
0.6
|
C24
|
A:YVD401
|
1.3
|
28.2
|
0.4
|
C25
|
A:YVD401
|
2.3
|
28.7
|
0.6
|
C25
|
A:YVD401
|
2.4
|
28.4
|
0.4
|
C29
|
A:YVD401
|
2.4
|
29.5
|
0.4
|
H251
|
A:YVD401
|
2.5
|
34.5
|
0.6
|
C29
|
A:YVD401
|
2.5
|
29.9
|
0.6
|
H251
|
A:YVD401
|
2.6
|
34.1
|
0.4
|
H291
|
A:YVD401
|
2.7
|
35.5
|
0.4
|
HA
|
A:ASP187
|
2.8
|
22.4
|
1.0
|
H291
|
A:YVD401
|
2.8
|
35.9
|
0.6
|
N
|
A:ARG188
|
2.8
|
21.9
|
1.0
|
C
|
A:ASP187
|
2.8
|
21.7
|
1.0
|
C
|
A:ARG188
|
2.9
|
22.8
|
1.0
|
O
|
A:ARG188
|
3.0
|
21.4
|
1.0
|
H
|
A:ARG188
|
3.1
|
26.3
|
1.0
|
CA
|
A:ARG188
|
3.2
|
30.0
|
1.0
|
HA
|
A:ARG188
|
3.2
|
36.0
|
1.0
|
O
|
A:ASP187
|
3.3
|
19.1
|
1.0
|
CA
|
A:ASP187
|
3.3
|
18.7
|
1.0
|
N
|
A:GLN189
|
3.3
|
19.9
|
1.0
|
H391
|
A:YVD401
|
3.4
|
25.3
|
0.4
|
H391
|
A:YVD401
|
3.5
|
24.7
|
0.6
|
HA
|
A:GLN189
|
3.5
|
28.1
|
1.0
|
C26
|
A:YVD401
|
3.7
|
25.4
|
0.6
|
H
|
A:GLN189
|
3.8
|
23.9
|
1.0
|
C26
|
A:YVD401
|
3.8
|
25.3
|
0.4
|
C28
|
A:YVD401
|
3.8
|
26.8
|
0.4
|
C28
|
A:YVD401
|
3.8
|
27.0
|
0.6
|
HB2
|
A:GLN189
|
3.8
|
25.7
|
1.0
|
HB2
|
A:ASP187
|
3.8
|
27.3
|
1.0
|
CA
|
A:GLN189
|
3.9
|
23.4
|
1.0
|
H381
|
A:YVD401
|
3.9
|
23.9
|
0.4
|
O
|
A:VAL186
|
3.9
|
20.2
|
1.0
|
H381
|
A:YVD401
|
4.0
|
23.6
|
0.6
|
C39
|
A:YVD401
|
4.1
|
21.1
|
0.4
|
CB
|
A:ASP187
|
4.2
|
22.8
|
1.0
|
C39
|
A:YVD401
|
4.2
|
20.5
|
0.6
|
C27
|
A:YVD401
|
4.2
|
21.4
|
0.6
|
C27
|
A:YVD401
|
4.3
|
21.5
|
0.4
|
HE22
|
A:GLN192
|
4.3
|
27.5
|
1.0
|
CB
|
A:GLN189
|
4.3
|
21.4
|
1.0
|
C38
|
A:YVD401
|
4.4
|
19.9
|
0.4
|
N
|
A:ASP187
|
4.4
|
16.3
|
1.0
|
H261
|
A:YVD401
|
4.4
|
30.4
|
0.6
|
C38
|
A:YVD401
|
4.4
|
19.7
|
0.6
|
H261
|
A:YVD401
|
4.5
|
30.4
|
0.4
|
H281
|
A:YVD401
|
4.6
|
32.2
|
0.4
|
HG3
|
A:GLN189
|
4.6
|
22.7
|
1.0
|
H281
|
A:YVD401
|
4.6
|
32.5
|
0.6
|
SD
|
A:MET165
|
4.6
|
25.9
|
1.0
|
C
|
A:VAL186
|
4.6
|
16.9
|
1.0
|
HB3
|
A:ASP187
|
4.6
|
27.3
|
1.0
|
HE21
|
A:GLN192
|
4.7
|
27.5
|
1.0
|
CB
|
A:ARG188
|
4.7
|
26.2
|
1.0
|
HH
|
A:TYR54
|
4.7
|
31.5
|
1.0
|
NE2
|
A:GLN192
|
4.8
|
22.9
|
1.0
|
HB2
|
A:ARG188
|
5.0
|
31.4
|
1.0
|
O
|
A:MET49
|
5.0
|
29.6
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7maz
Go back to
Fluorine Binding Sites List in 7maz
Fluorine binding site 3 out
of 6 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:28.3
occ:0.61
|
F40
|
A:YVD401
|
0.0
|
28.3
|
0.6
|
F40
|
A:YVD401
|
0.0
|
25.9
|
0.4
|
C34
|
A:YVD401
|
1.3
|
21.9
|
0.4
|
C34
|
A:YVD401
|
1.3
|
22.1
|
0.6
|
C35
|
A:YVD401
|
2.4
|
21.5
|
0.4
|
C35
|
A:YVD401
|
2.5
|
21.6
|
0.6
|
C39
|
A:YVD401
|
2.5
|
20.5
|
0.6
|
C39
|
A:YVD401
|
2.5
|
21.1
|
0.4
|
HB2
|
A:GLN192
|
2.6
|
21.6
|
1.0
|
H351
|
A:YVD401
|
2.6
|
25.8
|
0.4
|
H351
|
A:YVD401
|
2.7
|
25.9
|
0.6
|
HE3
|
A:MET165
|
2.7
|
31.6
|
1.0
|
H391
|
A:YVD401
|
2.7
|
24.7
|
0.6
|
H391
|
A:YVD401
|
2.7
|
25.3
|
0.4
|
HE21
|
A:GLN192
|
3.1
|
27.5
|
1.0
|
HD23
|
A:LEU167
|
3.1
|
25.2
|
1.0
|
NE2
|
A:GLN192
|
3.1
|
22.9
|
1.0
|
HD22
|
A:LEU167
|
3.1
|
25.2
|
1.0
|
HD21
|
A:LEU167
|
3.2
|
25.2
|
1.0
|
CD
|
A:GLN192
|
3.3
|
19.7
|
1.0
|
CD2
|
A:LEU167
|
3.3
|
21.0
|
1.0
|
HG3
|
A:GLN192
|
3.4
|
24.9
|
1.0
|
CB
|
A:GLN192
|
3.4
|
17.9
|
1.0
|
CE
|
A:MET165
|
3.4
|
26.3
|
1.0
|
HE1
|
A:MET165
|
3.4
|
31.6
|
1.0
|
HE22
|
A:GLN192
|
3.4
|
27.5
|
1.0
|
CG
|
A:GLN192
|
3.5
|
20.7
|
1.0
|
C36
|
A:YVD401
|
3.8
|
20.0
|
0.4
|
C36
|
A:YVD401
|
3.8
|
20.2
|
0.6
|
C38
|
A:YVD401
|
3.8
|
19.7
|
0.6
|
C38
|
A:YVD401
|
3.8
|
19.9
|
0.4
|
H
|
A:GLN192
|
3.9
|
21.3
|
1.0
|
OE1
|
A:GLN192
|
3.9
|
20.9
|
1.0
|
HB3
|
A:GLN192
|
3.9
|
21.6
|
1.0
|
SD
|
A:MET165
|
4.1
|
25.9
|
1.0
|
HG3
|
A:MET165
|
4.2
|
26.0
|
1.0
|
HE2
|
A:MET165
|
4.2
|
31.6
|
1.0
|
O
|
A:THR190
|
4.2
|
20.0
|
1.0
|
C37
|
A:YVD401
|
4.4
|
19.5
|
0.4
|
C37
|
A:YVD401
|
4.4
|
19.4
|
0.6
|
HD1
|
A:PHE185
|
4.4
|
25.0
|
1.0
|
N
|
A:GLN192
|
4.4
|
17.7
|
1.0
|
CA
|
A:GLN192
|
4.4
|
25.2
|
1.0
|
HA
|
A:LEU167
|
4.5
|
20.9
|
1.0
|
HG2
|
A:GLN192
|
4.5
|
24.9
|
1.0
|
O
|
A:HOH596
|
4.5
|
23.4
|
1.0
|
H361
|
A:YVD401
|
4.6
|
24.1
|
0.4
|
H361
|
A:YVD401
|
4.6
|
24.3
|
0.6
|
H381
|
A:YVD401
|
4.6
|
23.6
|
0.6
|
H381
|
A:YVD401
|
4.6
|
23.9
|
0.4
|
O
|
A:GLN192
|
4.6
|
25.7
|
1.0
|
CG
|
A:MET165
|
4.7
|
21.7
|
1.0
|
HB2
|
A:MET165
|
4.7
|
17.1
|
1.0
|
CG
|
A:LEU167
|
4.8
|
19.3
|
1.0
|
C
|
A:GLN192
|
4.9
|
21.5
|
1.0
|
HB3
|
A:PHE185
|
5.0
|
22.2
|
1.0
|
HA
|
A:GLN189
|
5.0
|
28.1
|
1.0
|
HD3
|
A:PRO168
|
5.0
|
21.6
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7maz
Go back to
Fluorine Binding Sites List in 7maz
Fluorine binding site 4 out
of 6 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:25.9
occ:0.39
|
F40
|
A:YVD401
|
0.0
|
25.9
|
0.4
|
F40
|
A:YVD401
|
0.0
|
28.3
|
0.6
|
C34
|
A:YVD401
|
1.3
|
21.9
|
0.4
|
C34
|
A:YVD401
|
1.4
|
22.1
|
0.6
|
C35
|
A:YVD401
|
2.5
|
21.5
|
0.4
|
C39
|
A:YVD401
|
2.5
|
20.5
|
0.6
|
C39
|
A:YVD401
|
2.5
|
21.1
|
0.4
|
C35
|
A:YVD401
|
2.5
|
21.6
|
0.6
|
HB2
|
A:GLN192
|
2.6
|
21.6
|
1.0
|
HE3
|
A:MET165
|
2.7
|
31.6
|
1.0
|
H351
|
A:YVD401
|
2.7
|
25.8
|
0.4
|
H391
|
A:YVD401
|
2.7
|
24.7
|
0.6
|
H351
|
A:YVD401
|
2.7
|
25.9
|
0.6
|
H391
|
A:YVD401
|
2.7
|
25.3
|
0.4
|
HE21
|
A:GLN192
|
3.1
|
27.5
|
1.0
|
NE2
|
A:GLN192
|
3.1
|
22.9
|
1.0
|
HD23
|
A:LEU167
|
3.1
|
25.2
|
1.0
|
HD22
|
A:LEU167
|
3.2
|
25.2
|
1.0
|
HD21
|
A:LEU167
|
3.2
|
25.2
|
1.0
|
CD
|
A:GLN192
|
3.3
|
19.7
|
1.0
|
CD2
|
A:LEU167
|
3.3
|
21.0
|
1.0
|
HG3
|
A:GLN192
|
3.4
|
24.9
|
1.0
|
CE
|
A:MET165
|
3.4
|
26.3
|
1.0
|
HE1
|
A:MET165
|
3.4
|
31.6
|
1.0
|
HE22
|
A:GLN192
|
3.4
|
27.5
|
1.0
|
CB
|
A:GLN192
|
3.4
|
17.9
|
1.0
|
CG
|
A:GLN192
|
3.5
|
20.7
|
1.0
|
C36
|
A:YVD401
|
3.8
|
20.0
|
0.4
|
C38
|
A:YVD401
|
3.8
|
19.7
|
0.6
|
C38
|
A:YVD401
|
3.8
|
19.9
|
0.4
|
C36
|
A:YVD401
|
3.9
|
20.2
|
0.6
|
OE1
|
A:GLN192
|
3.9
|
20.9
|
1.0
|
H
|
A:GLN192
|
3.9
|
21.3
|
1.0
|
HB3
|
A:GLN192
|
3.9
|
21.6
|
1.0
|
SD
|
A:MET165
|
4.1
|
25.9
|
1.0
|
HG3
|
A:MET165
|
4.2
|
26.0
|
1.0
|
HE2
|
A:MET165
|
4.2
|
31.6
|
1.0
|
O
|
A:THR190
|
4.2
|
20.0
|
1.0
|
C37
|
A:YVD401
|
4.4
|
19.5
|
0.4
|
HD1
|
A:PHE185
|
4.4
|
25.0
|
1.0
|
C37
|
A:YVD401
|
4.4
|
19.4
|
0.6
|
CA
|
A:GLN192
|
4.4
|
25.2
|
1.0
|
N
|
A:GLN192
|
4.4
|
17.7
|
1.0
|
HG2
|
A:GLN192
|
4.5
|
24.9
|
1.0
|
HA
|
A:LEU167
|
4.5
|
20.9
|
1.0
|
O
|
A:HOH596
|
4.5
|
23.4
|
1.0
|
H361
|
A:YVD401
|
4.6
|
24.1
|
0.4
|
H381
|
A:YVD401
|
4.6
|
23.6
|
0.6
|
H381
|
A:YVD401
|
4.6
|
23.9
|
0.4
|
H361
|
A:YVD401
|
4.6
|
24.3
|
0.6
|
O
|
A:GLN192
|
4.6
|
25.7
|
1.0
|
CG
|
A:MET165
|
4.7
|
21.7
|
1.0
|
HB2
|
A:MET165
|
4.7
|
17.1
|
1.0
|
CG
|
A:LEU167
|
4.8
|
19.3
|
1.0
|
C
|
A:GLN192
|
4.9
|
21.5
|
1.0
|
HB3
|
A:PHE185
|
4.9
|
22.2
|
1.0
|
HA
|
A:GLN189
|
5.0
|
28.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7maz
Go back to
Fluorine Binding Sites List in 7maz
Fluorine binding site 5 out
of 6 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:46.6
occ:1.00
|
F30
|
B:YVD401
|
0.0
|
46.6
|
1.0
|
C24
|
B:YVD401
|
1.4
|
41.2
|
1.0
|
N
|
B:ARG188
|
2.4
|
34.4
|
1.0
|
C25
|
B:YVD401
|
2.5
|
39.1
|
1.0
|
C29
|
B:YVD401
|
2.5
|
35.7
|
1.0
|
HA
|
B:ASP187
|
2.6
|
28.7
|
1.0
|
H
|
B:ARG188
|
2.6
|
41.3
|
1.0
|
C
|
B:ASP187
|
2.7
|
30.2
|
1.0
|
H291
|
B:YVD401
|
2.7
|
42.9
|
1.0
|
H251
|
B:YVD401
|
2.7
|
46.9
|
1.0
|
C
|
B:ARG188
|
2.8
|
38.8
|
1.0
|
HA
|
B:ARG188
|
2.8
|
42.9
|
1.0
|
CA
|
B:ARG188
|
2.9
|
35.7
|
1.0
|
O
|
B:ARG188
|
3.0
|
32.9
|
1.0
|
CA
|
B:ASP187
|
3.1
|
23.9
|
1.0
|
O
|
B:ASP187
|
3.2
|
28.3
|
1.0
|
HE3
|
B:MET49
|
3.3
|
59.1
|
1.0
|
H391
|
B:YVD401
|
3.3
|
32.9
|
1.0
|
N
|
B:GLN189
|
3.4
|
35.7
|
1.0
|
HA
|
B:GLN189
|
3.6
|
45.4
|
1.0
|
HB2
|
B:ASP187
|
3.7
|
32.8
|
1.0
|
H
|
B:GLN189
|
3.8
|
42.9
|
1.0
|
O
|
B:VAL186
|
3.8
|
24.4
|
1.0
|
C26
|
B:YVD401
|
3.8
|
33.2
|
1.0
|
C28
|
B:YVD401
|
3.9
|
32.4
|
1.0
|
HE2
|
B:MET49
|
3.9
|
59.1
|
1.0
|
CE
|
B:MET49
|
3.9
|
49.3
|
1.0
|
CB
|
B:ASP187
|
4.0
|
27.3
|
1.0
|
CA
|
B:GLN189
|
4.0
|
37.9
|
1.0
|
HE1
|
B:MET49
|
4.1
|
59.1
|
1.0
|
C39
|
B:YVD401
|
4.1
|
27.4
|
1.0
|
H381
|
B:YVD401
|
4.1
|
36.3
|
1.0
|
HB2
|
B:GLN189
|
4.1
|
36.5
|
1.0
|
N
|
B:ASP187
|
4.2
|
19.8
|
1.0
|
HE22
|
B:GLN192
|
4.3
|
37.7
|
1.0
|
C27
|
B:YVD401
|
4.3
|
22.5
|
1.0
|
SD
|
B:MET165
|
4.4
|
30.1
|
1.0
|
CB
|
B:ARG188
|
4.4
|
38.7
|
1.0
|
C
|
B:VAL186
|
4.4
|
23.0
|
1.0
|
HB3
|
B:ASP187
|
4.4
|
32.8
|
1.0
|
HH
|
B:TYR54
|
4.5
|
32.6
|
1.0
|
C38
|
B:YVD401
|
4.5
|
30.2
|
1.0
|
H261
|
B:YVD401
|
4.6
|
39.8
|
1.0
|
H281
|
B:YVD401
|
4.6
|
38.9
|
1.0
|
CB
|
B:GLN189
|
4.6
|
30.4
|
1.0
|
HB3
|
B:ARG188
|
4.7
|
46.5
|
1.0
|
HE21
|
B:GLN192
|
4.8
|
37.7
|
1.0
|
HE2
|
B:MET165
|
4.8
|
29.4
|
1.0
|
H
|
B:THR190
|
4.8
|
43.8
|
1.0
|
NE2
|
B:GLN192
|
4.9
|
31.4
|
1.0
|
HG2
|
B:ARG188
|
4.9
|
51.5
|
1.0
|
HB2
|
B:ARG188
|
4.9
|
46.5
|
1.0
|
H
|
B:ASP187
|
4.9
|
23.8
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7maz
Go back to
Fluorine Binding Sites List in 7maz
Fluorine binding site 6 out
of 6 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:34.6
occ:1.00
|
F40
|
B:YVD401
|
0.0
|
34.6
|
1.0
|
C34
|
B:YVD401
|
1.3
|
31.4
|
1.0
|
C39
|
B:YVD401
|
2.5
|
27.4
|
1.0
|
C35
|
B:YVD401
|
2.5
|
26.0
|
1.0
|
HE21
|
B:GLN192
|
2.6
|
37.7
|
1.0
|
H391
|
B:YVD401
|
2.7
|
32.9
|
1.0
|
H351
|
B:YVD401
|
2.7
|
31.2
|
1.0
|
NE2
|
B:GLN192
|
2.9
|
31.4
|
1.0
|
HB2
|
B:GLN192
|
2.9
|
38.0
|
1.0
|
HE3
|
B:MET165
|
3.0
|
29.4
|
1.0
|
HD23
|
B:LEU167
|
3.1
|
38.9
|
1.0
|
HE22
|
B:GLN192
|
3.1
|
37.7
|
1.0
|
HD22
|
B:LEU167
|
3.2
|
38.9
|
1.0
|
HD21
|
B:LEU167
|
3.4
|
38.9
|
1.0
|
CD2
|
B:LEU167
|
3.4
|
32.4
|
1.0
|
CD
|
B:GLN192
|
3.5
|
29.0
|
1.0
|
HG3
|
B:GLN192
|
3.6
|
40.5
|
1.0
|
CB
|
B:GLN192
|
3.8
|
31.6
|
1.0
|
C38
|
B:YVD401
|
3.8
|
30.2
|
1.0
|
CG
|
B:GLN192
|
3.9
|
33.7
|
1.0
|
C36
|
B:YVD401
|
3.9
|
29.8
|
1.0
|
CE
|
B:MET165
|
3.9
|
24.5
|
1.0
|
O
|
B:THR190
|
4.0
|
34.1
|
1.0
|
HE2
|
B:MET165
|
4.1
|
29.4
|
1.0
|
HG3
|
B:MET165
|
4.1
|
24.1
|
1.0
|
H
|
B:GLN192
|
4.1
|
38.7
|
1.0
|
OE1
|
B:GLN192
|
4.3
|
27.2
|
1.0
|
C37
|
B:YVD401
|
4.4
|
23.7
|
1.0
|
HB3
|
B:GLN192
|
4.4
|
38.0
|
1.0
|
HA
|
B:LEU167
|
4.4
|
27.8
|
1.0
|
SD
|
B:MET165
|
4.5
|
30.1
|
1.0
|
N
|
B:GLN192
|
4.6
|
32.3
|
1.0
|
H381
|
B:YVD401
|
4.6
|
36.3
|
1.0
|
HE1
|
B:MET165
|
4.6
|
29.4
|
1.0
|
H361
|
B:YVD401
|
4.6
|
35.8
|
1.0
|
CA
|
B:GLN192
|
4.7
|
27.6
|
1.0
|
CG
|
B:MET165
|
4.7
|
20.0
|
1.0
|
O
|
B:GLN192
|
4.7
|
36.8
|
1.0
|
HA
|
B:GLN189
|
4.8
|
45.4
|
1.0
|
O
|
B:ARG188
|
4.8
|
32.9
|
1.0
|
HB2
|
B:MET165
|
4.8
|
24.4
|
1.0
|
HG2
|
B:GLN192
|
4.8
|
40.5
|
1.0
|
HD3
|
B:PRO168
|
4.8
|
37.1
|
1.0
|
HD1
|
B:PHE185
|
4.9
|
33.4
|
1.0
|
CG
|
B:LEU167
|
4.9
|
23.2
|
1.0
|
H
|
B:THR190
|
4.9
|
43.8
|
1.0
|
|
Reference:
G.J.Lockbaum,
C.A.Schiffer.
Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139 To Be Published.
Page generated: Fri Aug 2 09:24:22 2024
|