Fluorine in PDB 7max: Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
Enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137:
3.4.22.69;
Protein crystallography data
The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137, PDB code: 7max
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)
|
29.36 /
1.98
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
48.222,
105.998,
54.227,
90,
103.33,
90
|
R / Rfree (%)
|
20.1 /
24.3
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
(pdb code 7max). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the
Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137, PDB code: 7max:
Jump to Fluorine binding site number:
1;
2;
Fluorine binding site 1 out
of 2 in 7max
Go back to
Fluorine Binding Sites List in 7max
Fluorine binding site 1 out
of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
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 SM137 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:82.1
occ:1.00
|
F30
|
A:YV7401
|
0.0
|
82.1
|
1.0
|
C24
|
A:YV7401
|
1.4
|
78.7
|
1.0
|
HA
|
A:ARG188
|
2.4
|
83.8
|
1.0
|
C25
|
A:YV7401
|
2.5
|
75.9
|
1.0
|
C29
|
A:YV7401
|
2.5
|
73.2
|
1.0
|
H251
|
A:YV7401
|
2.7
|
91.1
|
1.0
|
H291
|
A:YV7401
|
2.7
|
87.8
|
1.0
|
H
|
A:GLN189
|
2.8
|
92.9
|
1.0
|
N
|
A:GLN189
|
2.8
|
77.4
|
1.0
|
C
|
A:ARG188
|
2.8
|
72.1
|
1.0
|
CA
|
A:ARG188
|
2.9
|
69.9
|
1.0
|
O
|
A:ASP187
|
3.0
|
64.6
|
1.0
|
C
|
A:ASP187
|
3.1
|
62.0
|
1.0
|
SD
|
A:MET49
|
3.2
|
97.1
|
1.0
|
N
|
A:ARG188
|
3.2
|
68.8
|
1.0
|
O
|
A:MET49
|
3.4
|
93.9
|
1.0
|
HB2
|
A:GLN189
|
3.5
|
94.0
|
1.0
|
O
|
A:ARG188
|
3.5
|
67.0
|
1.0
|
HA
|
A:GLN189
|
3.6
|
86.4
|
1.0
|
CA
|
A:GLN189
|
3.6
|
72.0
|
1.0
|
H
|
A:ARG188
|
3.8
|
82.6
|
1.0
|
C26
|
A:YV7401
|
3.9
|
68.5
|
1.0
|
C28
|
A:YV7401
|
3.9
|
73.6
|
1.0
|
HA
|
A:ASP187
|
3.9
|
67.8
|
1.0
|
HB3
|
A:MET49
|
3.9
|
111.5
|
1.0
|
HE1
|
A:MET49
|
4.0
|
99.1
|
1.0
|
CB
|
A:GLN189
|
4.0
|
78.3
|
1.0
|
CA
|
A:ASP187
|
4.1
|
56.5
|
1.0
|
H351
|
A:YV7401
|
4.1
|
85.9
|
1.0
|
HH
|
A:TYR54
|
4.2
|
82.9
|
1.0
|
H361
|
A:YV7401
|
4.2
|
81.1
|
1.0
|
CE
|
A:MET49
|
4.3
|
82.6
|
1.0
|
HB2
|
A:ASP187
|
4.3
|
63.5
|
1.0
|
HG3
|
A:PRO52
|
4.3
|
97.8
|
1.0
|
CB
|
A:ARG188
|
4.3
|
64.0
|
1.0
|
C27
|
A:YV7401
|
4.4
|
61.2
|
1.0
|
HB3
|
A:GLN189
|
4.4
|
94.0
|
1.0
|
HA
|
A:MET49
|
4.5
|
109.6
|
1.0
|
CG
|
A:MET49
|
4.5
|
98.9
|
1.0
|
C
|
A:MET49
|
4.5
|
93.5
|
1.0
|
CB
|
A:MET49
|
4.5
|
93.0
|
1.0
|
HE3
|
A:MET49
|
4.6
|
99.1
|
1.0
|
H261
|
A:YV7401
|
4.6
|
82.1
|
1.0
|
H281
|
A:YV7401
|
4.6
|
88.2
|
1.0
|
OH
|
A:TYR54
|
4.7
|
69.1
|
1.0
|
HG3
|
A:MET49
|
4.7
|
118.7
|
1.0
|
CA
|
A:MET49
|
4.8
|
91.3
|
1.0
|
C35
|
A:YV7401
|
4.8
|
71.6
|
1.0
|
CB
|
A:ASP187
|
4.8
|
53.0
|
1.0
|
C36
|
A:YV7401
|
4.8
|
67.6
|
1.0
|
|
Fluorine binding site 2 out
of 2 in 7max
Go back to
Fluorine Binding Sites List in 7max
Fluorine binding site 2 out
of 2 in the Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
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 SM137 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:81.9
occ:1.00
|
F30
|
B:YV7401
|
0.0
|
81.9
|
1.0
|
C24
|
B:YV7401
|
1.4
|
71.4
|
1.0
|
HA
|
B:ARG188
|
2.4
|
66.2
|
1.0
|
C25
|
B:YV7401
|
2.5
|
67.9
|
1.0
|
C29
|
B:YV7401
|
2.5
|
70.8
|
1.0
|
HB2
|
B:MET49
|
2.6
|
101.7
|
1.0
|
H251
|
B:YV7401
|
2.7
|
81.5
|
1.0
|
H291
|
B:YV7401
|
2.7
|
85.0
|
1.0
|
H
|
B:GLN189
|
2.9
|
75.2
|
1.0
|
HA
|
B:MET49
|
2.9
|
107.5
|
1.0
|
HB3
|
B:MET49
|
3.0
|
101.7
|
1.0
|
CB
|
B:MET49
|
3.1
|
84.8
|
1.0
|
HG3
|
B:PRO52
|
3.3
|
91.5
|
1.0
|
CA
|
B:ARG188
|
3.4
|
55.2
|
1.0
|
CA
|
B:MET49
|
3.4
|
89.6
|
1.0
|
O
|
B:MET49
|
3.5
|
77.5
|
1.0
|
N
|
B:GLN189
|
3.5
|
62.7
|
1.0
|
HG2
|
B:PRO52
|
3.6
|
91.5
|
1.0
|
HH
|
B:TYR54
|
3.7
|
67.8
|
1.0
|
HB2
|
B:GLN189
|
3.7
|
71.5
|
1.0
|
HB2
|
B:ARG188
|
3.8
|
71.8
|
1.0
|
O
|
B:ASP187
|
3.8
|
50.3
|
1.0
|
C28
|
B:YV7401
|
3.8
|
64.4
|
1.0
|
C26
|
B:YV7401
|
3.9
|
61.4
|
1.0
|
C
|
B:ARG188
|
3.9
|
58.0
|
1.0
|
CG
|
B:PRO52
|
3.9
|
76.3
|
1.0
|
OH
|
B:TYR54
|
3.9
|
56.5
|
1.0
|
C
|
B:MET49
|
4.0
|
85.3
|
1.0
|
CB
|
B:ARG188
|
4.1
|
59.8
|
1.0
|
N
|
B:ARG188
|
4.2
|
51.3
|
1.0
|
C
|
B:ASP187
|
4.3
|
53.3
|
1.0
|
C27
|
B:YV7401
|
4.4
|
58.7
|
1.0
|
CB
|
B:GLN189
|
4.4
|
59.6
|
1.0
|
HB3
|
B:ARG188
|
4.5
|
71.8
|
1.0
|
HB3
|
B:GLN189
|
4.5
|
71.5
|
1.0
|
CG
|
B:MET49
|
4.5
|
87.0
|
1.0
|
HG
|
B:CYS44
|
4.5
|
93.9
|
1.0
|
CA
|
B:GLN189
|
4.5
|
57.7
|
1.0
|
H281
|
B:YV7401
|
4.6
|
77.2
|
1.0
|
H261
|
B:YV7401
|
4.6
|
73.7
|
1.0
|
HB2
|
B:HIS41
|
4.6
|
54.5
|
1.0
|
HG2
|
B:MET49
|
4.6
|
104.4
|
1.0
|
HD3
|
B:PRO52
|
4.7
|
100.7
|
1.0
|
N
|
B:MET49
|
4.8
|
92.6
|
1.0
|
HB3
|
B:PRO52
|
4.8
|
93.1
|
1.0
|
HB3
|
B:HIS41
|
4.9
|
54.5
|
1.0
|
CD
|
B:PRO52
|
4.9
|
83.9
|
1.0
|
H
|
B:ARG188
|
4.9
|
61.6
|
1.0
|
HA
|
B:GLN189
|
4.9
|
69.3
|
1.0
|
CB
|
B:PRO52
|
4.9
|
77.6
|
1.0
|
|
Reference:
G.J.Lockbaum,
C.A.Schiffer.
Sars-Cov-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137 To Be Published.
Page generated: Fri Aug 2 09:24:12 2024
|