Fluorine in PDB 8hus: Crystal Structure of Sars Main Protease in Complex with S217622
Enzymatic activity of Crystal Structure of Sars Main Protease in Complex with S217622
All present enzymatic activity of Crystal Structure of Sars Main Protease in Complex with S217622:
3.4.22.69;
Protein crystallography data
The structure of Crystal Structure of Sars Main Protease in Complex with S217622, PDB code: 8hus
was solved by
C.Lin,
J.Zhang,
J.Li,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.84 /
1.97
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
55.698,
60.855,
68.387,
90.21,
102.2,
108.84
|
R / Rfree (%)
|
20.6 /
23.7
|
Other elements in 8hus:
The structure of Crystal Structure of Sars Main Protease in Complex with S217622 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Sars Main Protease in Complex with S217622
(pdb code 8hus). 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 Main Protease in Complex with S217622, PDB code: 8hus:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 8hus
Go back to
Fluorine Binding Sites List in 8hus
Fluorine binding site 1 out
of 6 in the Crystal Structure of Sars Main Protease in Complex with S217622
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 Main Protease in Complex with S217622 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:40.6
occ:1.00
|
F28
|
A:7YY301
|
0.0
|
40.6
|
1.0
|
C27
|
A:7YY301
|
1.4
|
36.6
|
1.0
|
C29
|
A:7YY301
|
2.4
|
40.4
|
1.0
|
C26
|
A:7YY301
|
2.4
|
37.1
|
1.0
|
C25
|
A:7YY301
|
2.8
|
36.2
|
1.0
|
CA
|
A:GLN189
|
3.2
|
45.9
|
1.0
|
CG
|
A:GLN189
|
3.3
|
45.4
|
1.0
|
CB
|
A:GLN189
|
3.3
|
44.8
|
1.0
|
C30
|
A:7YY301
|
3.6
|
40.5
|
1.0
|
C34
|
A:7YY301
|
3.6
|
35.8
|
1.0
|
NE2
|
A:GLN189
|
3.8
|
52.3
|
1.0
|
CD
|
A:GLN189
|
3.8
|
50.1
|
1.0
|
N
|
A:GLN189
|
3.9
|
38.6
|
1.0
|
O
|
A:ARG188
|
4.1
|
42.2
|
1.0
|
C32
|
A:7YY301
|
4.1
|
34.7
|
1.0
|
C
|
A:ARG188
|
4.2
|
40.4
|
1.0
|
N24
|
A:7YY301
|
4.2
|
37.3
|
1.0
|
CB
|
A:MET165
|
4.4
|
35.7
|
1.0
|
C
|
A:GLN189
|
4.5
|
49.3
|
1.0
|
O36
|
A:7YY301
|
4.6
|
30.9
|
1.0
|
NE2
|
A:HIS41
|
4.7
|
38.8
|
1.0
|
OE1
|
A:GLN189
|
4.7
|
51.8
|
1.0
|
F31
|
A:7YY301
|
4.7
|
42.0
|
1.0
|
SD
|
A:MET165
|
4.9
|
41.5
|
1.0
|
C35
|
A:7YY301
|
4.9
|
34.7
|
1.0
|
CE1
|
A:HIS41
|
4.9
|
40.9
|
1.0
|
N
|
A:THR190
|
5.0
|
48.0
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 8hus
Go back to
Fluorine Binding Sites List in 8hus
Fluorine binding site 2 out
of 6 in the Crystal Structure of Sars Main Protease in Complex with S217622
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 Main Protease in Complex with S217622 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:42.0
occ:1.00
|
F31
|
A:7YY301
|
0.0
|
42.0
|
1.0
|
C30
|
A:7YY301
|
1.4
|
40.5
|
1.0
|
C32
|
A:7YY301
|
2.4
|
34.7
|
1.0
|
C29
|
A:7YY301
|
2.4
|
40.4
|
1.0
|
F33
|
A:7YY301
|
2.6
|
35.9
|
1.0
|
CB
|
A:ASP187
|
3.0
|
32.4
|
1.0
|
CA
|
A:ASP187
|
3.0
|
36.6
|
1.0
|
C
|
A:ASP187
|
3.2
|
38.0
|
1.0
|
ND1
|
A:HIS41
|
3.6
|
39.6
|
1.0
|
N
|
A:ARG188
|
3.6
|
37.6
|
1.0
|
C34
|
A:7YY301
|
3.6
|
35.8
|
1.0
|
C27
|
A:7YY301
|
3.6
|
36.6
|
1.0
|
O
|
A:ASP187
|
3.7
|
40.5
|
1.0
|
CG
|
A:HIS41
|
3.8
|
37.1
|
1.0
|
SD
|
A:MET165
|
3.9
|
41.5
|
1.0
|
CE1
|
A:HIS41
|
4.0
|
40.9
|
1.0
|
C26
|
A:7YY301
|
4.1
|
37.1
|
1.0
|
CB
|
A:HIS41
|
4.2
|
38.4
|
1.0
|
CA
|
A:ARG188
|
4.3
|
41.4
|
1.0
|
CD2
|
A:HIS41
|
4.3
|
36.1
|
1.0
|
CG
|
A:ASP187
|
4.3
|
36.6
|
1.0
|
NE2
|
A:HIS41
|
4.4
|
38.8
|
1.0
|
O
|
A:HOH425
|
4.4
|
33.1
|
1.0
|
N
|
A:ASP187
|
4.5
|
36.0
|
1.0
|
CD2
|
A:HIS164
|
4.5
|
29.0
|
1.0
|
OH
|
A:TYR54
|
4.6
|
42.8
|
1.0
|
C
|
A:ARG188
|
4.6
|
40.4
|
1.0
|
CB
|
A:HIS164
|
4.7
|
29.0
|
1.0
|
F28
|
A:7YY301
|
4.7
|
40.6
|
1.0
|
O
|
A:ARG188
|
4.7
|
42.2
|
1.0
|
CB
|
A:MET165
|
4.8
|
35.7
|
1.0
|
OD2
|
A:ASP187
|
4.8
|
34.4
|
1.0
|
O
|
A:VAL186
|
4.8
|
35.6
|
1.0
|
CG
|
A:MET165
|
4.9
|
35.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 8hus
Go back to
Fluorine Binding Sites List in 8hus
Fluorine binding site 3 out
of 6 in the Crystal Structure of Sars Main Protease in Complex with S217622
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 Main Protease in Complex with S217622 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:35.9
occ:1.00
|
F33
|
A:7YY301
|
0.0
|
35.9
|
1.0
|
C32
|
A:7YY301
|
1.4
|
34.7
|
1.0
|
C30
|
A:7YY301
|
2.3
|
40.5
|
1.0
|
C34
|
A:7YY301
|
2.4
|
35.8
|
1.0
|
F31
|
A:7YY301
|
2.6
|
42.0
|
1.0
|
CB
|
A:HIS41
|
3.4
|
38.4
|
1.0
|
O
|
A:HIS164
|
3.4
|
33.8
|
1.0
|
CG
|
A:HIS41
|
3.4
|
37.1
|
1.0
|
SG
|
A:CYS145
|
3.5
|
32.8
|
1.0
|
C29
|
A:7YY301
|
3.6
|
40.4
|
1.0
|
CD2
|
A:HIS41
|
3.7
|
36.1
|
1.0
|
C26
|
A:7YY301
|
3.7
|
37.1
|
1.0
|
CB
|
A:HIS164
|
3.9
|
29.0
|
1.0
|
C
|
A:HIS164
|
3.9
|
31.9
|
1.0
|
CD2
|
A:HIS164
|
4.0
|
29.0
|
1.0
|
CA
|
A:HIS164
|
4.0
|
32.1
|
1.0
|
C27
|
A:7YY301
|
4.1
|
36.6
|
1.0
|
ND1
|
A:HIS41
|
4.1
|
39.6
|
1.0
|
O
|
A:HOH425
|
4.1
|
33.1
|
1.0
|
CG
|
A:HIS164
|
4.2
|
31.4
|
1.0
|
NE2
|
A:HIS41
|
4.4
|
38.8
|
1.0
|
CL2
|
A:7YY301
|
4.4
|
38.9
|
1.0
|
CE1
|
A:HIS41
|
4.7
|
40.9
|
1.0
|
CB
|
A:PRO39
|
4.7
|
29.7
|
1.0
|
CB
|
A:MET165
|
4.8
|
35.7
|
1.0
|
CB
|
A:ASP187
|
4.9
|
32.4
|
1.0
|
CA
|
A:HIS41
|
4.9
|
38.4
|
1.0
|
CB
|
A:CYS145
|
4.9
|
31.9
|
1.0
|
N
|
A:MET165
|
4.9
|
26.9
|
1.0
|
C25
|
A:7YY301
|
5.0
|
36.2
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 8hus
Go back to
Fluorine Binding Sites List in 8hus
Fluorine binding site 4 out
of 6 in the Crystal Structure of Sars Main Protease in Complex with S217622
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 Main Protease in Complex with S217622 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F301
b:42.7
occ:1.00
|
F28
|
B:7YY301
|
0.0
|
42.7
|
1.0
|
C27
|
B:7YY301
|
1.4
|
40.5
|
1.0
|
C26
|
B:7YY301
|
2.4
|
38.7
|
1.0
|
C29
|
B:7YY301
|
2.4
|
40.6
|
1.0
|
C25
|
B:7YY301
|
2.8
|
37.0
|
1.0
|
CA
|
B:GLN189
|
3.3
|
49.1
|
1.0
|
CG
|
B:GLN189
|
3.3
|
51.2
|
1.0
|
CB
|
B:GLN189
|
3.4
|
51.5
|
1.0
|
O
|
B:HOH404
|
3.5
|
49.6
|
1.0
|
C34
|
B:7YY301
|
3.6
|
36.8
|
1.0
|
C30
|
B:7YY301
|
3.6
|
43.0
|
1.0
|
N
|
B:GLN189
|
3.9
|
43.9
|
1.0
|
CE
|
B:MET165
|
4.1
|
46.3
|
1.0
|
C32
|
B:7YY301
|
4.1
|
37.4
|
1.0
|
O
|
B:ARG188
|
4.1
|
47.8
|
1.0
|
OE1
|
B:GLN189
|
4.2
|
58.6
|
1.0
|
CD
|
B:GLN189
|
4.2
|
56.2
|
1.0
|
N24
|
B:7YY301
|
4.2
|
39.3
|
1.0
|
C
|
B:ARG188
|
4.3
|
43.9
|
1.0
|
C
|
B:GLN189
|
4.5
|
51.4
|
1.0
|
O36
|
B:7YY301
|
4.6
|
35.1
|
1.0
|
CB
|
B:MET165
|
4.6
|
39.4
|
1.0
|
NE2
|
B:HIS41
|
4.8
|
43.9
|
1.0
|
F31
|
B:7YY301
|
4.8
|
43.8
|
1.0
|
C35
|
B:7YY301
|
4.9
|
37.0
|
1.0
|
N
|
B:THR190
|
5.0
|
53.5
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 8hus
Go back to
Fluorine Binding Sites List in 8hus
Fluorine binding site 5 out
of 6 in the Crystal Structure of Sars Main Protease in Complex with S217622
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 Main Protease in Complex with S217622 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F301
b:43.8
occ:1.00
|
F31
|
B:7YY301
|
0.0
|
43.8
|
1.0
|
C30
|
B:7YY301
|
1.4
|
43.0
|
1.0
|
C32
|
B:7YY301
|
2.3
|
37.4
|
1.0
|
C29
|
B:7YY301
|
2.4
|
40.6
|
1.0
|
F33
|
B:7YY301
|
2.7
|
38.6
|
1.0
|
CA
|
B:ASP187
|
3.1
|
43.3
|
1.0
|
CB
|
B:ASP187
|
3.1
|
38.7
|
1.0
|
C
|
B:ASP187
|
3.2
|
44.5
|
1.0
|
ND1
|
B:HIS41
|
3.6
|
43.9
|
1.0
|
N
|
B:ARG188
|
3.6
|
41.0
|
1.0
|
C34
|
B:7YY301
|
3.6
|
36.8
|
1.0
|
C27
|
B:7YY301
|
3.6
|
40.5
|
1.0
|
O
|
B:ASP187
|
3.7
|
46.5
|
1.0
|
CG
|
B:HIS41
|
3.8
|
37.7
|
1.0
|
CE1
|
B:HIS41
|
4.0
|
43.3
|
1.0
|
SD
|
B:MET165
|
4.1
|
45.8
|
1.0
|
C26
|
B:7YY301
|
4.1
|
38.7
|
1.0
|
CB
|
B:HIS41
|
4.2
|
38.0
|
1.0
|
CD2
|
B:HIS41
|
4.3
|
39.9
|
1.0
|
NE2
|
B:HIS41
|
4.3
|
43.9
|
1.0
|
CA
|
B:ARG188
|
4.3
|
45.6
|
1.0
|
CG
|
B:ASP187
|
4.5
|
42.1
|
1.0
|
N
|
B:ASP187
|
4.5
|
38.6
|
1.0
|
CD2
|
B:HIS164
|
4.5
|
31.1
|
1.0
|
C
|
B:ARG188
|
4.5
|
43.9
|
1.0
|
CE
|
B:MET165
|
4.5
|
46.3
|
1.0
|
OH
|
B:TYR54
|
4.6
|
43.4
|
1.0
|
O
|
B:HOH434
|
4.6
|
33.3
|
1.0
|
O
|
B:ARG188
|
4.7
|
47.8
|
1.0
|
O
|
B:VAL186
|
4.7
|
41.9
|
1.0
|
CB
|
B:HIS164
|
4.7
|
35.9
|
1.0
|
CB
|
B:MET165
|
4.8
|
39.4
|
1.0
|
F28
|
B:7YY301
|
4.8
|
42.7
|
1.0
|
CG
|
B:MET165
|
5.0
|
37.9
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 8hus
Go back to
Fluorine Binding Sites List in 8hus
Fluorine binding site 6 out
of 6 in the Crystal Structure of Sars Main Protease in Complex with S217622
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 Main Protease in Complex with S217622 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F301
b:38.6
occ:1.00
|
F33
|
B:7YY301
|
0.0
|
38.6
|
1.0
|
C32
|
B:7YY301
|
1.4
|
37.4
|
1.0
|
C30
|
B:7YY301
|
2.4
|
43.0
|
1.0
|
C34
|
B:7YY301
|
2.4
|
36.8
|
1.0
|
F31
|
B:7YY301
|
2.7
|
43.8
|
1.0
|
O
|
B:HIS164
|
3.3
|
35.2
|
1.0
|
CB
|
B:HIS41
|
3.5
|
38.0
|
1.0
|
SG
|
B:CYS145
|
3.5
|
38.2
|
1.0
|
CG
|
B:HIS41
|
3.5
|
37.7
|
1.0
|
C26
|
B:7YY301
|
3.6
|
38.7
|
1.0
|
C29
|
B:7YY301
|
3.6
|
40.6
|
1.0
|
CD2
|
B:HIS41
|
3.7
|
39.9
|
1.0
|
C
|
B:HIS164
|
3.8
|
34.4
|
1.0
|
CD2
|
B:HIS164
|
4.0
|
31.1
|
1.0
|
CB
|
B:HIS164
|
4.0
|
35.9
|
1.0
|
CA
|
B:HIS164
|
4.0
|
32.8
|
1.0
|
C27
|
B:7YY301
|
4.1
|
40.5
|
1.0
|
CG
|
B:HIS164
|
4.2
|
34.1
|
1.0
|
ND1
|
B:HIS41
|
4.2
|
43.9
|
1.0
|
CL2
|
B:7YY301
|
4.4
|
42.8
|
1.0
|
O
|
B:HOH434
|
4.4
|
33.3
|
1.0
|
NE2
|
B:HIS41
|
4.4
|
43.9
|
1.0
|
CE1
|
B:HIS41
|
4.7
|
43.3
|
1.0
|
N
|
B:MET165
|
4.8
|
31.3
|
1.0
|
CB
|
B:PRO39
|
4.8
|
31.0
|
1.0
|
CB
|
B:MET165
|
4.9
|
39.4
|
1.0
|
C25
|
B:7YY301
|
4.9
|
37.0
|
1.0
|
CB
|
B:CYS145
|
4.9
|
35.4
|
1.0
|
CB
|
B:ASP187
|
4.9
|
38.7
|
1.0
|
CA
|
B:HIS41
|
4.9
|
37.2
|
1.0
|
N24
|
B:7YY301
|
4.9
|
39.3
|
1.0
|
|
Reference:
C.Lin,
J.Zhang,
J.Li.
Crystal Structure of Sars Main Protease in Complex with S217622 To Be Published.
Page generated: Fri Aug 2 20:18:22 2024
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