Fluorine in PDB 7i15: Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
Enzymatic activity of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
All present enzymatic activity of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group:
3.4.22.69;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group, PDB code: 7i15
was solved by
T.Barthel,
L.S.Benz,
J.Wollenhaupt,
M.S.Weiss,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.38 /
2.00
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
67.98,
99.62,
103.7,
90,
90,
90
|
R / Rfree (%)
|
23.9 /
28.2
|
Other elements in 7i15:
The structure of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
(pdb code 7i15). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group, PDB code: 7i15:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 1 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:54.1
occ:0.25
|
F2
|
A:SYA402
|
0.0
|
54.1
|
0.2
|
F2
|
A:SYA402
|
0.0
|
54.1
|
0.2
|
C2
|
A:SYA402
|
1.3
|
53.1
|
0.2
|
C2
|
A:SYA402
|
1.3
|
53.1
|
0.2
|
CE1
|
A:HIS41
|
1.5
|
20.0
|
0.2
|
CE1
|
A:HIS41
|
1.5
|
20.0
|
0.2
|
NE2
|
A:HIS41
|
1.8
|
20.2
|
0.2
|
NE2
|
A:HIS41
|
1.8
|
20.2
|
0.2
|
ND1
|
A:HIS41
|
2.2
|
20.2
|
0.2
|
ND1
|
A:HIS41
|
2.2
|
20.2
|
0.2
|
C1
|
A:SYA402
|
2.3
|
50.8
|
0.2
|
C1
|
A:SYA402
|
2.3
|
50.8
|
0.2
|
C3
|
A:SYA402
|
2.4
|
51.5
|
0.2
|
C3
|
A:SYA402
|
2.4
|
51.5
|
0.2
|
O1
|
A:SYA402
|
2.6
|
55.4
|
0.2
|
O1
|
A:SYA402
|
2.6
|
55.4
|
0.2
|
CD2
|
A:HIS41
|
2.7
|
20.6
|
0.2
|
CD2
|
A:HIS41
|
2.7
|
20.6
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
CG
|
A:HIS41
|
2.8
|
21.4
|
0.2
|
CG
|
A:HIS41
|
2.8
|
21.4
|
0.2
|
C7
|
A:SYA402
|
2.9
|
54.4
|
0.2
|
C7
|
A:SYA402
|
2.9
|
54.4
|
0.2
|
ND1
|
A:HIS41
|
3.1
|
35.7
|
0.2
|
ND1
|
A:HIS41
|
3.1
|
35.7
|
0.2
|
SG
|
A:CYS145
|
3.3
|
32.9
|
0.2
|
SG
|
A:CYS145
|
3.3
|
32.9
|
0.2
|
O
|
A:HIS164
|
3.4
|
22.1
|
0.2
|
O
|
A:HIS164
|
3.4
|
22.1
|
0.2
|
O
|
A:HIS164
|
3.4
|
23.5
|
0.2
|
O
|
A:HIS164
|
3.4
|
23.5
|
0.2
|
SG
|
A:CYS145
|
3.5
|
16.2
|
0.2
|
SG
|
A:CYS145
|
3.5
|
16.2
|
0.2
|
CG
|
A:HIS41
|
3.6
|
33.5
|
0.2
|
CG
|
A:HIS41
|
3.6
|
33.5
|
0.2
|
C6
|
A:SYA402
|
3.6
|
50.0
|
0.2
|
C6
|
A:SYA402
|
3.6
|
50.0
|
0.2
|
C4
|
A:SYA402
|
3.6
|
49.9
|
0.2
|
C4
|
A:SYA402
|
3.6
|
49.9
|
0.2
|
CE1
|
A:HIS41
|
3.7
|
35.4
|
0.2
|
CE1
|
A:HIS41
|
3.7
|
35.4
|
0.2
|
C
|
A:SYA402
|
3.7
|
50.2
|
0.2
|
C
|
A:SYA402
|
3.7
|
50.2
|
0.2
|
CB
|
A:HIS41
|
3.8
|
31.0
|
0.2
|
CB
|
A:HIS41
|
3.8
|
31.0
|
0.2
|
C5
|
A:SYA402
|
4.1
|
50.4
|
0.2
|
C5
|
A:SYA402
|
4.1
|
50.4
|
0.2
|
CB
|
A:HIS41
|
4.1
|
22.4
|
0.2
|
CB
|
A:HIS41
|
4.1
|
22.4
|
0.2
|
O2
|
A:SYA402
|
4.2
|
53.0
|
0.2
|
O2
|
A:SYA402
|
4.2
|
53.0
|
0.2
|
CB
|
A:CYS145
|
4.3
|
27.2
|
0.2
|
CB
|
A:CYS145
|
4.3
|
27.2
|
0.2
|
CB
|
A:CYS145
|
4.3
|
18.8
|
0.2
|
CB
|
A:CYS145
|
4.3
|
18.8
|
0.2
|
CD2
|
A:HIS41
|
4.4
|
35.9
|
0.2
|
CD2
|
A:HIS41
|
4.4
|
35.9
|
0.2
|
NE2
|
A:HIS41
|
4.4
|
36.1
|
0.2
|
NE2
|
A:HIS41
|
4.4
|
36.1
|
0.2
|
C
|
A:HIS164
|
4.6
|
22.1
|
0.2
|
C
|
A:HIS164
|
4.6
|
22.1
|
0.2
|
C
|
A:HIS164
|
4.6
|
23.3
|
0.2
|
C
|
A:HIS164
|
4.6
|
23.3
|
0.2
|
F
|
A:SYA402
|
4.7
|
48.6
|
0.2
|
F
|
A:SYA402
|
4.7
|
48.6
|
0.2
|
CD2
|
A:LEU27
|
4.9
|
26.2
|
0.2
|
CD2
|
A:LEU27
|
4.9
|
26.2
|
0.2
|
|
Fluorine binding site 2 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 2 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:54.1
occ:0.25
|
F2
|
A:SYA402
|
0.0
|
54.1
|
0.2
|
F2
|
A:SYA402
|
0.0
|
54.1
|
0.2
|
C2
|
A:SYA402
|
1.3
|
53.1
|
0.2
|
C2
|
A:SYA402
|
1.3
|
53.1
|
0.2
|
CE1
|
A:HIS41
|
1.5
|
20.0
|
0.2
|
CE1
|
A:HIS41
|
1.5
|
20.0
|
0.2
|
NE2
|
A:HIS41
|
1.8
|
20.2
|
0.2
|
NE2
|
A:HIS41
|
1.8
|
20.2
|
0.2
|
ND1
|
A:HIS41
|
2.2
|
20.2
|
0.2
|
ND1
|
A:HIS41
|
2.2
|
20.2
|
0.2
|
C1
|
A:SYA402
|
2.3
|
50.8
|
0.2
|
C1
|
A:SYA402
|
2.3
|
50.8
|
0.2
|
C3
|
A:SYA402
|
2.4
|
51.5
|
0.2
|
C3
|
A:SYA402
|
2.4
|
51.5
|
0.2
|
O1
|
A:SYA402
|
2.6
|
55.4
|
0.2
|
O1
|
A:SYA402
|
2.6
|
55.4
|
0.2
|
CD2
|
A:HIS41
|
2.7
|
20.6
|
0.2
|
CD2
|
A:HIS41
|
2.7
|
20.6
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
CG
|
A:HIS41
|
2.8
|
21.4
|
0.2
|
CG
|
A:HIS41
|
2.8
|
21.4
|
0.2
|
C7
|
A:SYA402
|
2.9
|
54.4
|
0.2
|
C7
|
A:SYA402
|
2.9
|
54.4
|
0.2
|
ND1
|
A:HIS41
|
3.1
|
35.7
|
0.2
|
ND1
|
A:HIS41
|
3.1
|
35.7
|
0.2
|
SG
|
A:CYS145
|
3.3
|
32.9
|
0.2
|
SG
|
A:CYS145
|
3.3
|
32.9
|
0.2
|
O
|
A:HIS164
|
3.4
|
22.1
|
0.2
|
O
|
A:HIS164
|
3.4
|
22.1
|
0.2
|
O
|
A:HIS164
|
3.4
|
23.5
|
0.2
|
O
|
A:HIS164
|
3.4
|
23.5
|
0.2
|
SG
|
A:CYS145
|
3.5
|
16.2
|
0.2
|
SG
|
A:CYS145
|
3.5
|
16.2
|
0.2
|
CG
|
A:HIS41
|
3.6
|
33.5
|
0.2
|
CG
|
A:HIS41
|
3.6
|
33.5
|
0.2
|
C6
|
A:SYA402
|
3.6
|
50.0
|
0.2
|
C6
|
A:SYA402
|
3.6
|
50.0
|
0.2
|
C4
|
A:SYA402
|
3.6
|
49.9
|
0.2
|
C4
|
A:SYA402
|
3.6
|
49.9
|
0.2
|
CE1
|
A:HIS41
|
3.7
|
35.4
|
0.2
|
CE1
|
A:HIS41
|
3.7
|
35.4
|
0.2
|
C
|
A:SYA402
|
3.7
|
50.2
|
0.2
|
C
|
A:SYA402
|
3.7
|
50.2
|
0.2
|
CB
|
A:HIS41
|
3.8
|
31.0
|
0.2
|
CB
|
A:HIS41
|
3.8
|
31.0
|
0.2
|
C5
|
A:SYA402
|
4.1
|
50.4
|
0.2
|
C5
|
A:SYA402
|
4.1
|
50.4
|
0.2
|
CB
|
A:HIS41
|
4.1
|
22.4
|
0.2
|
CB
|
A:HIS41
|
4.1
|
22.4
|
0.2
|
O2
|
A:SYA402
|
4.2
|
53.0
|
0.2
|
O2
|
A:SYA402
|
4.2
|
53.0
|
0.2
|
CB
|
A:CYS145
|
4.3
|
27.2
|
0.2
|
CB
|
A:CYS145
|
4.3
|
27.2
|
0.2
|
CB
|
A:CYS145
|
4.3
|
18.8
|
0.2
|
CB
|
A:CYS145
|
4.3
|
18.8
|
0.2
|
CD2
|
A:HIS41
|
4.4
|
35.9
|
0.2
|
CD2
|
A:HIS41
|
4.4
|
35.9
|
0.2
|
NE2
|
A:HIS41
|
4.4
|
36.1
|
0.2
|
NE2
|
A:HIS41
|
4.4
|
36.1
|
0.2
|
C
|
A:HIS164
|
4.6
|
22.1
|
0.2
|
C
|
A:HIS164
|
4.6
|
22.1
|
0.2
|
C
|
A:HIS164
|
4.6
|
23.3
|
0.2
|
C
|
A:HIS164
|
4.6
|
23.3
|
0.2
|
F
|
A:SYA402
|
4.7
|
48.6
|
0.2
|
F
|
A:SYA402
|
4.7
|
48.6
|
0.2
|
CD2
|
A:LEU27
|
4.9
|
26.2
|
0.2
|
CD2
|
A:LEU27
|
4.9
|
26.2
|
0.2
|
|
Fluorine binding site 3 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 3 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:51.0
occ:0.25
|
F1
|
A:SYA402
|
0.0
|
51.0
|
0.2
|
F1
|
A:SYA402
|
0.0
|
51.0
|
0.2
|
C5
|
A:SYA402
|
1.3
|
50.4
|
0.2
|
C5
|
A:SYA402
|
1.3
|
50.4
|
0.2
|
NE2
|
A:GLN189
|
1.7
|
29.5
|
0.2
|
NE2
|
A:GLN189
|
1.7
|
29.5
|
0.2
|
C6
|
A:SYA402
|
2.4
|
50.0
|
0.2
|
C6
|
A:SYA402
|
2.4
|
50.0
|
0.2
|
C4
|
A:SYA402
|
2.4
|
49.9
|
0.2
|
C4
|
A:SYA402
|
2.4
|
49.9
|
0.2
|
F
|
A:SYA402
|
2.7
|
48.6
|
0.2
|
F
|
A:SYA402
|
2.7
|
48.6
|
0.2
|
CD
|
A:GLN189
|
2.7
|
28.7
|
0.2
|
CD
|
A:GLN189
|
2.7
|
28.7
|
0.2
|
NE2
|
A:GLN189
|
3.1
|
42.5
|
0.2
|
NE2
|
A:GLN189
|
3.1
|
42.5
|
0.2
|
CG
|
A:GLN189
|
3.2
|
28.1
|
0.2
|
CG
|
A:GLN189
|
3.2
|
28.1
|
0.2
|
CD
|
A:GLN189
|
3.4
|
42.9
|
0.2
|
CD
|
A:GLN189
|
3.4
|
42.9
|
0.2
|
C3
|
A:SYA402
|
3.6
|
51.5
|
0.2
|
C3
|
A:SYA402
|
3.6
|
51.5
|
0.2
|
C1
|
A:SYA402
|
3.6
|
50.8
|
0.2
|
C1
|
A:SYA402
|
3.6
|
50.8
|
0.2
|
CG
|
A:GLN189
|
3.7
|
41.2
|
0.2
|
CG
|
A:GLN189
|
3.7
|
41.2
|
0.2
|
OE1
|
A:GLN189
|
3.8
|
29.4
|
0.2
|
OE1
|
A:GLN189
|
3.8
|
29.4
|
0.2
|
OE1
|
A:GLN189
|
4.0
|
47.6
|
0.2
|
OE1
|
A:GLN189
|
4.0
|
47.6
|
0.2
|
C2
|
A:SYA402
|
4.1
|
53.1
|
0.2
|
C2
|
A:SYA402
|
4.1
|
53.1
|
0.2
|
CE
|
A:MET49
|
4.5
|
52.8
|
0.2
|
CE
|
A:MET49
|
4.5
|
52.8
|
0.2
|
CB
|
A:GLN189
|
4.5
|
26.5
|
0.2
|
CB
|
A:GLN189
|
4.5
|
26.5
|
0.2
|
NE2
|
A:HIS41
|
4.7
|
36.1
|
0.2
|
NE2
|
A:HIS41
|
4.7
|
36.1
|
0.2
|
O
|
A:SYA402
|
4.8
|
51.4
|
0.2
|
O
|
A:SYA402
|
4.8
|
51.4
|
0.2
|
C7
|
A:SYA402
|
4.9
|
54.4
|
0.2
|
C7
|
A:SYA402
|
4.9
|
54.4
|
0.2
|
CE1
|
A:HIS41
|
4.9
|
35.4
|
0.2
|
CE1
|
A:HIS41
|
4.9
|
35.4
|
0.2
|
|
Fluorine binding site 4 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 4 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:51.0
occ:0.25
|
F1
|
A:SYA402
|
0.0
|
51.0
|
0.2
|
F1
|
A:SYA402
|
0.0
|
51.0
|
0.2
|
C5
|
A:SYA402
|
1.3
|
50.4
|
0.2
|
C5
|
A:SYA402
|
1.3
|
50.4
|
0.2
|
NE2
|
A:GLN189
|
1.7
|
29.5
|
0.2
|
NE2
|
A:GLN189
|
1.7
|
29.5
|
0.2
|
C6
|
A:SYA402
|
2.4
|
50.0
|
0.2
|
C6
|
A:SYA402
|
2.4
|
50.0
|
0.2
|
C4
|
A:SYA402
|
2.4
|
49.9
|
0.2
|
C4
|
A:SYA402
|
2.4
|
49.9
|
0.2
|
F
|
A:SYA402
|
2.7
|
48.6
|
0.2
|
F
|
A:SYA402
|
2.7
|
48.6
|
0.2
|
CD
|
A:GLN189
|
2.7
|
28.7
|
0.2
|
CD
|
A:GLN189
|
2.7
|
28.7
|
0.2
|
NE2
|
A:GLN189
|
3.1
|
42.5
|
0.2
|
NE2
|
A:GLN189
|
3.1
|
42.5
|
0.2
|
CG
|
A:GLN189
|
3.2
|
28.1
|
0.2
|
CG
|
A:GLN189
|
3.2
|
28.1
|
0.2
|
CD
|
A:GLN189
|
3.4
|
42.9
|
0.2
|
CD
|
A:GLN189
|
3.4
|
42.9
|
0.2
|
C3
|
A:SYA402
|
3.6
|
51.5
|
0.2
|
C3
|
A:SYA402
|
3.6
|
51.5
|
0.2
|
C1
|
A:SYA402
|
3.6
|
50.8
|
0.2
|
C1
|
A:SYA402
|
3.6
|
50.8
|
0.2
|
CG
|
A:GLN189
|
3.7
|
41.2
|
0.2
|
CG
|
A:GLN189
|
3.7
|
41.2
|
0.2
|
OE1
|
A:GLN189
|
3.8
|
29.4
|
0.2
|
OE1
|
A:GLN189
|
3.8
|
29.4
|
0.2
|
OE1
|
A:GLN189
|
4.0
|
47.6
|
0.2
|
OE1
|
A:GLN189
|
4.0
|
47.6
|
0.2
|
C2
|
A:SYA402
|
4.1
|
53.1
|
0.2
|
C2
|
A:SYA402
|
4.1
|
53.1
|
0.2
|
CE
|
A:MET49
|
4.5
|
52.8
|
0.2
|
CE
|
A:MET49
|
4.5
|
52.8
|
0.2
|
CB
|
A:GLN189
|
4.5
|
26.5
|
0.2
|
CB
|
A:GLN189
|
4.5
|
26.5
|
0.2
|
NE2
|
A:HIS41
|
4.7
|
36.1
|
0.2
|
NE2
|
A:HIS41
|
4.7
|
36.1
|
0.2
|
O
|
A:SYA402
|
4.8
|
51.4
|
0.2
|
O
|
A:SYA402
|
4.8
|
51.4
|
0.2
|
C7
|
A:SYA402
|
4.9
|
54.4
|
0.2
|
C7
|
A:SYA402
|
4.9
|
54.4
|
0.2
|
CE1
|
A:HIS41
|
4.9
|
35.4
|
0.2
|
CE1
|
A:HIS41
|
4.9
|
35.4
|
0.2
|
|
Fluorine binding site 5 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 5 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:48.6
occ:0.25
|
F
|
A:SYA402
|
0.0
|
48.6
|
0.2
|
F
|
A:SYA402
|
0.0
|
48.6
|
0.2
|
C6
|
A:SYA402
|
1.3
|
50.0
|
0.2
|
C6
|
A:SYA402
|
1.3
|
50.0
|
0.2
|
C1
|
A:SYA402
|
2.4
|
50.8
|
0.2
|
C1
|
A:SYA402
|
2.4
|
50.8
|
0.2
|
C5
|
A:SYA402
|
2.4
|
50.4
|
0.2
|
C5
|
A:SYA402
|
2.4
|
50.4
|
0.2
|
F1
|
A:SYA402
|
2.7
|
51.0
|
0.2
|
F1
|
A:SYA402
|
2.7
|
51.0
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
C
|
A:SYA402
|
3.0
|
50.2
|
0.2
|
C
|
A:SYA402
|
3.0
|
50.2
|
0.2
|
NE2
|
A:GLN189
|
3.4
|
29.5
|
0.2
|
NE2
|
A:GLN189
|
3.4
|
29.5
|
0.2
|
C2
|
A:SYA402
|
3.6
|
53.1
|
0.2
|
C2
|
A:SYA402
|
3.6
|
53.1
|
0.2
|
C4
|
A:SYA402
|
3.7
|
49.9
|
0.2
|
C4
|
A:SYA402
|
3.7
|
49.9
|
0.2
|
C3
|
A:SYA402
|
4.2
|
51.5
|
0.2
|
C3
|
A:SYA402
|
4.2
|
51.5
|
0.2
|
CD
|
A:GLN189
|
4.5
|
28.7
|
0.2
|
CD
|
A:GLN189
|
4.5
|
28.7
|
0.2
|
CE1
|
A:HIS41
|
4.5
|
35.4
|
0.2
|
CE1
|
A:HIS41
|
4.5
|
35.4
|
0.2
|
F2
|
A:SYA402
|
4.7
|
54.1
|
0.2
|
F2
|
A:SYA402
|
4.7
|
54.1
|
0.2
|
CE
|
A:MET49
|
4.7
|
52.8
|
0.2
|
CE
|
A:MET49
|
4.7
|
52.8
|
0.2
|
|
Fluorine binding site 6 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 6 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:48.6
occ:0.25
|
F
|
A:SYA402
|
0.0
|
48.6
|
0.2
|
F
|
A:SYA402
|
0.0
|
48.6
|
0.2
|
C6
|
A:SYA402
|
1.3
|
50.0
|
0.2
|
C6
|
A:SYA402
|
1.3
|
50.0
|
0.2
|
C1
|
A:SYA402
|
2.4
|
50.8
|
0.2
|
C1
|
A:SYA402
|
2.4
|
50.8
|
0.2
|
C5
|
A:SYA402
|
2.4
|
50.4
|
0.2
|
C5
|
A:SYA402
|
2.4
|
50.4
|
0.2
|
F1
|
A:SYA402
|
2.7
|
51.0
|
0.2
|
F1
|
A:SYA402
|
2.7
|
51.0
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
O
|
A:SYA402
|
2.8
|
51.4
|
0.2
|
C
|
A:SYA402
|
3.0
|
50.2
|
0.2
|
C
|
A:SYA402
|
3.0
|
50.2
|
0.2
|
NE2
|
A:GLN189
|
3.4
|
29.5
|
0.2
|
NE2
|
A:GLN189
|
3.4
|
29.5
|
0.2
|
C2
|
A:SYA402
|
3.6
|
53.1
|
0.2
|
C2
|
A:SYA402
|
3.6
|
53.1
|
0.2
|
C4
|
A:SYA402
|
3.7
|
49.9
|
0.2
|
C4
|
A:SYA402
|
3.7
|
49.9
|
0.2
|
C3
|
A:SYA402
|
4.2
|
51.5
|
0.2
|
C3
|
A:SYA402
|
4.2
|
51.5
|
0.2
|
CD
|
A:GLN189
|
4.5
|
28.7
|
0.2
|
CD
|
A:GLN189
|
4.5
|
28.7
|
0.2
|
CE1
|
A:HIS41
|
4.5
|
35.4
|
0.2
|
CE1
|
A:HIS41
|
4.5
|
35.4
|
0.2
|
F2
|
A:SYA402
|
4.7
|
54.1
|
0.2
|
F2
|
A:SYA402
|
4.7
|
54.1
|
0.2
|
CE
|
A:MET49
|
4.7
|
52.8
|
0.2
|
CE
|
A:MET49
|
4.7
|
52.8
|
0.2
|
|
Fluorine binding site 7 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 7 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:32.1
occ:0.25
|
F2
|
A:SYA403
|
0.0
|
32.1
|
0.2
|
F2
|
A:SYA403
|
0.0
|
32.1
|
0.2
|
C2
|
A:SYA403
|
1.3
|
33.3
|
0.2
|
C2
|
A:SYA403
|
1.3
|
33.3
|
0.2
|
C1
|
A:SYA403
|
2.3
|
31.5
|
0.2
|
C1
|
A:SYA403
|
2.3
|
31.5
|
0.2
|
C3
|
A:SYA403
|
2.4
|
34.4
|
0.2
|
C3
|
A:SYA403
|
2.4
|
34.4
|
0.2
|
O2
|
A:SYA403
|
2.6
|
41.0
|
0.2
|
O2
|
A:SYA403
|
2.6
|
41.0
|
0.2
|
O
|
A:SYA403
|
2.8
|
31.0
|
0.2
|
O
|
A:SYA403
|
2.8
|
31.0
|
0.2
|
C7
|
A:SYA403
|
2.8
|
37.0
|
0.2
|
C7
|
A:SYA403
|
2.8
|
37.0
|
0.2
|
C
|
A:SYA403
|
3.0
|
30.8
|
0.2
|
C
|
A:SYA403
|
3.0
|
30.8
|
0.2
|
C6
|
A:SYA403
|
3.6
|
31.4
|
0.2
|
C6
|
A:SYA403
|
3.6
|
31.4
|
0.2
|
C4
|
A:SYA403
|
3.6
|
32.9
|
0.2
|
C4
|
A:SYA403
|
3.6
|
32.9
|
0.2
|
O1
|
A:SYA403
|
3.9
|
38.6
|
0.2
|
O1
|
A:SYA403
|
3.9
|
38.6
|
0.2
|
C5
|
A:SYA403
|
4.1
|
31.9
|
0.2
|
C5
|
A:SYA403
|
4.1
|
31.9
|
0.2
|
CG
|
A:GLU47
|
4.4
|
59.5
|
0.2
|
CG
|
A:GLU47
|
4.4
|
59.5
|
0.2
|
CG
|
A:GLU47
|
4.6
|
50.6
|
0.2
|
CG
|
A:GLU47
|
4.6
|
50.6
|
0.2
|
F
|
A:SYA403
|
4.7
|
33.4
|
0.2
|
F
|
A:SYA403
|
4.7
|
33.4
|
0.2
|
|
Fluorine binding site 8 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 8 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:32.1
occ:0.25
|
F2
|
A:SYA403
|
0.0
|
32.1
|
0.2
|
F2
|
A:SYA403
|
0.0
|
32.1
|
0.2
|
C2
|
A:SYA403
|
1.3
|
33.3
|
0.2
|
C2
|
A:SYA403
|
1.3
|
33.3
|
0.2
|
C1
|
A:SYA403
|
2.3
|
31.5
|
0.2
|
C1
|
A:SYA403
|
2.3
|
31.5
|
0.2
|
C3
|
A:SYA403
|
2.4
|
34.4
|
0.2
|
C3
|
A:SYA403
|
2.4
|
34.4
|
0.2
|
O2
|
A:SYA403
|
2.6
|
41.0
|
0.2
|
O2
|
A:SYA403
|
2.6
|
41.0
|
0.2
|
O
|
A:SYA403
|
2.8
|
31.0
|
0.2
|
O
|
A:SYA403
|
2.8
|
31.0
|
0.2
|
C7
|
A:SYA403
|
2.8
|
37.0
|
0.2
|
C7
|
A:SYA403
|
2.8
|
37.0
|
0.2
|
C
|
A:SYA403
|
3.0
|
30.8
|
0.2
|
C
|
A:SYA403
|
3.0
|
30.8
|
0.2
|
C6
|
A:SYA403
|
3.6
|
31.4
|
0.2
|
C6
|
A:SYA403
|
3.6
|
31.4
|
0.2
|
C4
|
A:SYA403
|
3.6
|
32.9
|
0.2
|
C4
|
A:SYA403
|
3.6
|
32.9
|
0.2
|
O1
|
A:SYA403
|
3.9
|
38.6
|
0.2
|
O1
|
A:SYA403
|
3.9
|
38.6
|
0.2
|
C5
|
A:SYA403
|
4.1
|
31.9
|
0.2
|
C5
|
A:SYA403
|
4.1
|
31.9
|
0.2
|
CG
|
A:GLU47
|
4.4
|
59.5
|
0.2
|
CG
|
A:GLU47
|
4.4
|
59.5
|
0.2
|
CG
|
A:GLU47
|
4.6
|
50.6
|
0.2
|
CG
|
A:GLU47
|
4.6
|
50.6
|
0.2
|
F
|
A:SYA403
|
4.7
|
33.4
|
0.2
|
F
|
A:SYA403
|
4.7
|
33.4
|
0.2
|
|
Fluorine binding site 9 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 9 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:31.0
occ:0.25
|
F1
|
A:SYA403
|
0.0
|
31.0
|
0.2
|
F1
|
A:SYA403
|
0.0
|
31.0
|
0.2
|
C5
|
A:SYA403
|
1.3
|
31.9
|
0.2
|
C5
|
A:SYA403
|
1.3
|
31.9
|
0.2
|
O
|
A:GLU47
|
2.3
|
56.5
|
0.2
|
O
|
A:GLU47
|
2.3
|
56.5
|
0.2
|
C6
|
A:SYA403
|
2.3
|
31.4
|
0.2
|
C6
|
A:SYA403
|
2.3
|
31.4
|
0.2
|
C4
|
A:SYA403
|
2.4
|
32.9
|
0.2
|
C4
|
A:SYA403
|
2.4
|
32.9
|
0.2
|
F
|
A:SYA403
|
2.7
|
33.4
|
0.2
|
F
|
A:SYA403
|
2.7
|
33.4
|
0.2
|
C
|
A:GLU47
|
3.2
|
53.1
|
0.2
|
C
|
A:GLU47
|
3.2
|
53.1
|
0.2
|
CA
|
A:GLU47
|
3.4
|
55.0
|
0.2
|
CA
|
A:GLU47
|
3.4
|
55.0
|
0.2
|
N
|
A:MET49
|
3.4
|
42.2
|
0.2
|
N
|
A:MET49
|
3.4
|
42.2
|
0.2
|
C1
|
A:SYA403
|
3.6
|
31.5
|
0.2
|
C1
|
A:SYA403
|
3.6
|
31.5
|
0.2
|
C3
|
A:SYA403
|
3.7
|
34.4
|
0.2
|
C3
|
A:SYA403
|
3.7
|
34.4
|
0.2
|
N
|
A:LEU50
|
3.9
|
38.0
|
0.2
|
N
|
A:LEU50
|
3.9
|
38.0
|
0.2
|
CA
|
A:ASP48
|
3.9
|
43.2
|
0.2
|
CA
|
A:ASP48
|
3.9
|
43.2
|
0.2
|
O
|
A:GLU47
|
4.0
|
45.9
|
0.2
|
O
|
A:GLU47
|
4.0
|
45.9
|
0.2
|
N
|
A:ASP48
|
4.0
|
44.8
|
0.2
|
N
|
A:ASP48
|
4.0
|
44.8
|
0.2
|
CB
|
A:GLU47
|
4.1
|
57.3
|
0.2
|
CB
|
A:GLU47
|
4.1
|
57.3
|
0.2
|
C2
|
A:SYA403
|
4.1
|
33.3
|
0.2
|
C2
|
A:SYA403
|
4.1
|
33.3
|
0.2
|
CB
|
A:LEU50
|
4.1
|
36.3
|
0.2
|
CB
|
A:LEU50
|
4.1
|
36.3
|
0.2
|
C
|
A:GLU47
|
4.1
|
46.7
|
0.2
|
C
|
A:GLU47
|
4.1
|
46.7
|
0.2
|
C
|
A:ASP48
|
4.2
|
41.7
|
0.2
|
C
|
A:ASP48
|
4.2
|
41.7
|
0.2
|
CB
|
A:LEU50
|
4.2
|
36.6
|
0.2
|
CB
|
A:LEU50
|
4.2
|
36.6
|
0.2
|
N
|
A:LEU50
|
4.2
|
37.5
|
0.2
|
N
|
A:LEU50
|
4.2
|
37.5
|
0.2
|
CD2
|
A:LEU50
|
4.3
|
37.2
|
0.2
|
CD2
|
A:LEU50
|
4.3
|
37.2
|
0.2
|
N
|
A:MET49
|
4.3
|
44.3
|
0.2
|
N
|
A:MET49
|
4.3
|
44.3
|
0.2
|
CA
|
A:MET49
|
4.3
|
42.1
|
0.2
|
CA
|
A:MET49
|
4.3
|
42.1
|
0.2
|
O
|
A:SER46
|
4.3
|
52.3
|
0.2
|
O
|
A:SER46
|
4.3
|
52.3
|
0.2
|
N
|
A:ASP48
|
4.4
|
48.3
|
0.2
|
N
|
A:ASP48
|
4.4
|
48.3
|
0.2
|
CB
|
A:MET49
|
4.4
|
44.1
|
0.2
|
CB
|
A:MET49
|
4.4
|
44.1
|
0.2
|
N
|
A:GLU47
|
4.6
|
54.3
|
0.2
|
N
|
A:GLU47
|
4.6
|
54.3
|
0.2
|
C
|
A:MET49
|
4.6
|
40.6
|
0.2
|
C
|
A:MET49
|
4.6
|
40.6
|
0.2
|
O
|
A:SYA403
|
4.7
|
31.0
|
0.2
|
O
|
A:SYA403
|
4.7
|
31.0
|
0.2
|
CA
|
A:LEU50
|
4.8
|
36.3
|
0.2
|
CA
|
A:LEU50
|
4.8
|
36.3
|
0.2
|
CG
|
A:LEU50
|
4.8
|
37.2
|
0.2
|
CG
|
A:LEU50
|
4.8
|
37.2
|
0.2
|
CG
|
A:GLU47
|
4.8
|
59.5
|
0.2
|
CG
|
A:GLU47
|
4.8
|
59.5
|
0.2
|
CA
|
A:LEU50
|
4.9
|
36.0
|
0.2
|
CA
|
A:LEU50
|
4.9
|
36.0
|
0.2
|
CB
|
A:MET49
|
4.9
|
46.6
|
0.2
|
CB
|
A:MET49
|
4.9
|
46.6
|
0.2
|
C
|
A:SER46
|
4.9
|
52.9
|
0.2
|
C
|
A:SER46
|
4.9
|
52.9
|
0.2
|
C7
|
A:SYA403
|
5.0
|
37.0
|
0.2
|
C7
|
A:SYA403
|
5.0
|
37.0
|
0.2
|
|
Fluorine binding site 10 out
of 12 in 7i15
Go back to
Fluorine Binding Sites List in 7i15
Fluorine binding site 10 out
of 12 in the Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Pandda Analysis Group Deposition -- Main Protease (Sars-Cov-2) in Complex with Fragment C02 From the F2X-Entry Screen in Orthorhombic Space Group within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:31.0
occ:0.25
|
F1
|
A:SYA403
|
0.0
|
31.0
|
0.2
|
F1
|
A:SYA403
|
0.0
|
31.0
|
0.2
|
C5
|
A:SYA403
|
1.3
|
31.9
|
0.2
|
C5
|
A:SYA403
|
1.3
|
31.9
|
0.2
|
O
|
A:GLU47
|
2.3
|
56.5
|
0.2
|
O
|
A:GLU47
|
2.3
|
56.5
|
0.2
|
C6
|
A:SYA403
|
2.3
|
31.4
|
0.2
|
C6
|
A:SYA403
|
2.3
|
31.4
|
0.2
|
C4
|
A:SYA403
|
2.4
|
32.9
|
0.2
|
C4
|
A:SYA403
|
2.4
|
32.9
|
0.2
|
F
|
A:SYA403
|
2.7
|
33.4
|
0.2
|
F
|
A:SYA403
|
2.7
|
33.4
|
0.2
|
C
|
A:GLU47
|
3.2
|
53.1
|
0.2
|
C
|
A:GLU47
|
3.2
|
53.1
|
0.2
|
CA
|
A:GLU47
|
3.4
|
55.0
|
0.2
|
CA
|
A:GLU47
|
3.4
|
55.0
|
0.2
|
N
|
A:MET49
|
3.4
|
42.2
|
0.2
|
N
|
A:MET49
|
3.4
|
42.2
|
0.2
|
C1
|
A:SYA403
|
3.6
|
31.5
|
0.2
|
C1
|
A:SYA403
|
3.6
|
31.5
|
0.2
|
C3
|
A:SYA403
|
3.7
|
34.4
|
0.2
|
C3
|
A:SYA403
|
3.7
|
34.4
|
0.2
|
N
|
A:LEU50
|
3.9
|
38.0
|
0.2
|
N
|
A:LEU50
|
3.9
|
38.0
|
0.2
|
CA
|
A:ASP48
|
3.9
|
43.2
|
0.2
|
CA
|
A:ASP48
|
3.9
|
43.2
|
0.2
|
O
|
A:GLU47
|
4.0
|
45.9
|
0.2
|
O
|
A:GLU47
|
4.0
|
45.9
|
0.2
|
N
|
A:ASP48
|
4.0
|
44.8
|
0.2
|
N
|
A:ASP48
|
4.0
|
44.8
|
0.2
|
CB
|
A:GLU47
|
4.1
|
57.3
|
0.2
|
CB
|
A:GLU47
|
4.1
|
57.3
|
0.2
|
C2
|
A:SYA403
|
4.1
|
33.3
|
0.2
|
C2
|
A:SYA403
|
4.1
|
33.3
|
0.2
|
CB
|
A:LEU50
|
4.1
|
36.3
|
0.2
|
CB
|
A:LEU50
|
4.1
|
36.3
|
0.2
|
C
|
A:GLU47
|
4.1
|
46.7
|
0.2
|
C
|
A:GLU47
|
4.1
|
46.7
|
0.2
|
C
|
A:ASP48
|
4.2
|
41.7
|
0.2
|
C
|
A:ASP48
|
4.2
|
41.7
|
0.2
|
CB
|
A:LEU50
|
4.2
|
36.6
|
0.2
|
CB
|
A:LEU50
|
4.2
|
36.6
|
0.2
|
N
|
A:LEU50
|
4.2
|
37.5
|
0.2
|
N
|
A:LEU50
|
4.2
|
37.5
|
0.2
|
CD2
|
A:LEU50
|
4.3
|
37.2
|
0.2
|
CD2
|
A:LEU50
|
4.3
|
37.2
|
0.2
|
N
|
A:MET49
|
4.3
|
44.3
|
0.2
|
N
|
A:MET49
|
4.3
|
44.3
|
0.2
|
CA
|
A:MET49
|
4.3
|
42.1
|
0.2
|
CA
|
A:MET49
|
4.3
|
42.1
|
0.2
|
O
|
A:SER46
|
4.3
|
52.3
|
0.2
|
O
|
A:SER46
|
4.3
|
52.3
|
0.2
|
N
|
A:ASP48
|
4.4
|
48.3
|
0.2
|
N
|
A:ASP48
|
4.4
|
48.3
|
0.2
|
CB
|
A:MET49
|
4.4
|
44.1
|
0.2
|
CB
|
A:MET49
|
4.4
|
44.1
|
0.2
|
N
|
A:GLU47
|
4.6
|
54.3
|
0.2
|
N
|
A:GLU47
|
4.6
|
54.3
|
0.2
|
C
|
A:MET49
|
4.6
|
40.6
|
0.2
|
C
|
A:MET49
|
4.6
|
40.6
|
0.2
|
O
|
A:SYA403
|
4.7
|
31.0
|
0.2
|
O
|
A:SYA403
|
4.7
|
31.0
|
0.2
|
CA
|
A:LEU50
|
4.8
|
36.3
|
0.2
|
CA
|
A:LEU50
|
4.8
|
36.3
|
0.2
|
CG
|
A:LEU50
|
4.8
|
37.2
|
0.2
|
CG
|
A:LEU50
|
4.8
|
37.2
|
0.2
|
CG
|
A:GLU47
|
4.8
|
59.5
|
0.2
|
CG
|
A:GLU47
|
4.8
|
59.5
|
0.2
|
CA
|
A:LEU50
|
4.9
|
36.0
|
0.2
|
CA
|
A:LEU50
|
4.9
|
36.0
|
0.2
|
CB
|
A:MET49
|
4.9
|
46.6
|
0.2
|
CB
|
A:MET49
|
4.9
|
46.6
|
0.2
|
C
|
A:SER46
|
4.9
|
52.9
|
0.2
|
C
|
A:SER46
|
4.9
|
52.9
|
0.2
|
C7
|
A:SYA403
|
5.0
|
37.0
|
0.2
|
C7
|
A:SYA403
|
5.0
|
37.0
|
0.2
|
|
Reference:
T.Barthel,
J.Wollenhaupt,
L.S.Benz,
P.Reincke,
L.Zhang,
F.Lennartz,
H.Tabermann,
U.Mueller,
A.Meente,
R.Hilgenfeld,
M.S.Weiss.
Orthorhombic Sars-Cov-2 Main Protease Crystals Provide Higher Success Rate in Fragment Screening To Be Published.
Page generated: Tue Jul 15 20:24:31 2025
|