Fluorine in PDB 5sso: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers:
3.4.19.121;
Protein crystallography data
The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers, PDB code: 5sso
was solved by
G.J.Correy,
J.S.Fraser,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
33.33 /
1.15
|
|
Space group
|
P 43
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
88.635,
88.635,
39.358,
90,
90,
90
|
|
R / Rfree (%)
|
13.7 /
15.7
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers
(pdb code 5sso). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers, PDB code: 5sso:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 5sso
Go back to
Fluorine Binding Sites List in 5sso
Fluorine binding site 1 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers
 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 -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:15.6
occ:0.24
|
F1
|
A:RSR201
|
0.0
|
15.6
|
0.2
|
|
O
|
A:HOH517
|
1.0
|
34.5
|
0.8
|
|
H3
|
A:RT5202
|
1.3
|
12.9
|
0.1
|
|
C7
|
A:RSR201
|
1.4
|
15.3
|
0.2
|
|
O
|
A:HOH432
|
1.9
|
17.4
|
0.7
|
|
N3
|
A:RT5202
|
2.1
|
10.8
|
0.1
|
|
C6
|
A:RSR201
|
2.4
|
14.8
|
0.2
|
|
C8
|
A:RSR201
|
2.4
|
15.4
|
0.2
|
|
H5
|
A:RSR201
|
2.5
|
18.4
|
0.2
|
|
H4
|
A:RSR201
|
2.6
|
17.8
|
0.2
|
|
HB2
|
A:ALA52
|
2.6
|
22.9
|
0.3
|
|
HB2
|
A:ALA52
|
2.6
|
15.7
|
0.7
|
|
H4
|
A:RT5202
|
2.7
|
14.4
|
0.1
|
|
C5
|
A:RT5202
|
2.9
|
11.4
|
0.1
|
|
C6
|
A:RT5202
|
3.2
|
12.0
|
0.1
|
|
C2
|
A:RT5202
|
3.3
|
10.0
|
0.1
|
|
O
|
A:HOH449
|
3.3
|
43.6
|
0.7
|
|
CB
|
A:ALA52
|
3.4
|
19.1
|
0.3
|
|
HB1
|
A:ALA52
|
3.4
|
22.9
|
0.3
|
|
O
|
A:HOH469
|
3.4
|
42.3
|
1.0
|
|
CB
|
A:ALA52
|
3.5
|
13.1
|
0.7
|
|
C5
|
A:RSR201
|
3.6
|
14.9
|
0.2
|
|
C9
|
A:RSR201
|
3.6
|
15.3
|
0.2
|
|
HB1
|
A:ALA52
|
3.7
|
15.7
|
0.7
|
|
N2
|
A:RT5202
|
3.8
|
9.8
|
0.1
|
|
HB3
|
A:ALA52
|
3.9
|
22.9
|
0.3
|
|
HB3
|
A:ALA52
|
4.0
|
15.7
|
0.7
|
|
O
|
A:HOH515
|
4.0
|
31.1
|
0.7
|
|
C4
|
A:RSR201
|
4.1
|
14.9
|
0.2
|
|
C4
|
A:RT5202
|
4.2
|
11.1
|
0.1
|
|
HA
|
A:ALA52
|
4.3
|
13.5
|
0.7
|
|
O
|
A:GLY48
|
4.3
|
13.6
|
0.7
|
|
H6
|
A:RSR201
|
4.4
|
18.4
|
0.2
|
|
C3
|
A:RT5202
|
4.4
|
10.1
|
0.1
|
|
O
|
A:HOH330
|
4.4
|
28.6
|
0.3
|
|
CA
|
A:ALA52
|
4.4
|
11.3
|
0.7
|
|
HA
|
A:ALA52
|
4.4
|
22.7
|
0.3
|
|
CA
|
A:ALA52
|
4.5
|
18.9
|
0.3
|
|
C7
|
A:RT5202
|
4.5
|
12.4
|
0.1
|
|
O
|
A:GLY48
|
4.6
|
17.5
|
0.3
|
|
H
|
A:ALA52
|
4.6
|
12.9
|
0.7
|
|
N
|
A:ALA52
|
4.8
|
10.8
|
0.7
|
|
H
|
A:ALA52
|
4.8
|
23.2
|
0.3
|
|
N3
|
A:RSR201
|
4.8
|
15.3
|
0.2
|
|
HA
|
A:VAL49
|
4.9
|
22.1
|
0.3
|
|
Fluorine binding site 2 out
of 4 in 5sso
Go back to
Fluorine Binding Sites List in 5sso
Fluorine binding site 2 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers
 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 -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:16.4
occ:0.24
|
F2
|
A:RSR201
|
0.0
|
16.4
|
0.2
|
|
H8
|
A:RT5202
|
0.6
|
12.8
|
0.1
|
|
C11
|
A:RT5202
|
1.1
|
10.7
|
0.1
|
|
C13
|
A:RSR201
|
1.4
|
16.4
|
0.2
|
|
O
|
A:HOH500
|
1.4
|
29.4
|
0.7
|
|
H7
|
A:RT5202
|
1.5
|
12.8
|
0.1
|
|
HA3
|
A:GLY130
|
1.6
|
16.4
|
0.7
|
|
C12
|
A:RT5202
|
1.8
|
11.5
|
0.1
|
|
H15
|
A:RT5202
|
1.9
|
14.4
|
0.1
|
|
O
|
A:HOH434
|
2.2
|
17.2
|
0.7
|
|
C18
|
A:RT5202
|
2.2
|
12.0
|
0.1
|
|
C15
|
A:RSR201
|
2.3
|
17.0
|
0.2
|
|
C12
|
A:RSR201
|
2.3
|
16.6
|
0.2
|
|
N4
|
A:RT5202
|
2.4
|
10.2
|
0.1
|
|
C14
|
A:RSR201
|
2.4
|
15.9
|
0.2
|
|
H10
|
A:RSR201
|
2.5
|
19.1
|
0.2
|
|
CA
|
A:GLY130
|
2.5
|
13.7
|
0.7
|
|
O
|
A:HOH481
|
2.5
|
29.7
|
0.7
|
|
O2
|
A:RSR201
|
2.5
|
17.4
|
0.2
|
|
H16
|
A:RSR201
|
2.6
|
19.9
|
0.2
|
|
HA3
|
A:GLY130
|
2.6
|
21.4
|
0.3
|
|
H12
|
A:RT5202
|
2.7
|
14.8
|
0.1
|
|
HA2
|
A:GLY130
|
2.7
|
16.4
|
0.7
|
|
C16
|
A:RT5202
|
2.7
|
12.3
|
0.1
|
|
H7
|
A:RSR201
|
2.8
|
20.2
|
0.2
|
|
C18
|
A:RSR201
|
2.8
|
16.6
|
0.2
|
|
H16
|
A:RT5202
|
2.9
|
14.4
|
0.1
|
|
C11
|
A:RSR201
|
2.9
|
16.9
|
0.2
|
|
N5
|
A:RT5202
|
2.9
|
9.7
|
0.1
|
|
N4
|
A:RSR201
|
3.0
|
16.2
|
0.2
|
|
C13
|
A:RT5202
|
3.1
|
10.4
|
0.1
|
|
N
|
A:GLY130
|
3.1
|
13.4
|
0.7
|
|
C10
|
A:RT5202
|
3.1
|
10.0
|
0.1
|
|
H9
|
A:RSR201
|
3.2
|
19.1
|
0.2
|
|
H15
|
A:RSR201
|
3.3
|
19.9
|
0.2
|
|
C17
|
A:RT5202
|
3.3
|
12.2
|
0.1
|
|
H
|
A:ILE131
|
3.3
|
16.3
|
0.7
|
|
C14
|
A:RT5202
|
3.3
|
10.3
|
0.1
|
|
O
|
A:HOH514
|
3.4
|
31.9
|
0.7
|
|
O1
|
A:RSR201
|
3.4
|
17.1
|
0.2
|
|
H
|
A:GLY130
|
3.5
|
16.1
|
0.7
|
|
CA
|
A:GLY130
|
3.5
|
17.9
|
0.3
|
|
F2
|
A:RT5202
|
3.5
|
10.4
|
0.1
|
|
H11
|
A:RT5202
|
3.6
|
14.8
|
0.1
|
|
C
|
A:GLY130
|
3.6
|
13.4
|
0.7
|
|
HA2
|
A:GLY130
|
3.7
|
21.4
|
0.3
|
|
C
|
A:ALA129
|
3.7
|
12.0
|
0.7
|
|
C16
|
A:RSR201
|
3.7
|
16.2
|
0.2
|
|
H10
|
A:RT5202
|
3.7
|
12.3
|
0.1
|
|
H13
|
A:RT5202
|
3.8
|
14.7
|
0.1
|
|
N
|
A:ILE131
|
3.8
|
13.6
|
0.7
|
|
O
|
A:ALA129
|
3.8
|
12.5
|
0.7
|
|
H8
|
A:RSR201
|
3.8
|
20.2
|
0.2
|
|
H
|
A:ILE131
|
3.9
|
21.2
|
0.3
|
|
O
|
A:HOH513
|
3.9
|
34.1
|
0.7
|
|
H12
|
A:RSR201
|
3.9
|
19.4
|
0.2
|
|
O
|
A:HOH445
|
4.0
|
15.4
|
0.8
|
|
HG23
|
A:VAL49
|
4.0
|
19.4
|
0.7
|
|
N
|
A:GLY130
|
4.0
|
17.6
|
0.3
|
|
C17
|
A:RSR201
|
4.1
|
16.6
|
0.2
|
|
O
|
A:HOH332
|
4.1
|
21.0
|
0.8
|
|
H14
|
A:RT5202
|
4.1
|
14.7
|
0.1
|
|
H9
|
A:RT5202
|
4.1
|
12.3
|
0.1
|
|
H2
|
A:RT5202
|
4.2
|
12.1
|
0.1
|
|
C1
|
A:RT5202
|
4.2
|
9.8
|
0.1
|
|
C10
|
A:RSR201
|
4.3
|
15.7
|
0.2
|
|
O
|
A:HOH488
|
4.3
|
14.1
|
0.2
|
|
HG23
|
A:ILE131
|
4.3
|
25.3
|
0.3
|
|
O
|
A:ALA129
|
4.3
|
17.3
|
0.3
|
|
C15
|
A:RT5202
|
4.4
|
8.9
|
0.1
|
|
HB3
|
A:ALA129
|
4.4
|
16.4
|
0.7
|
|
H11
|
A:RSR201
|
4.4
|
19.4
|
0.2
|
|
H
|
A:GLY130
|
4.4
|
21.1
|
0.3
|
|
H13
|
A:RSR201
|
4.4
|
19.9
|
0.2
|
|
O
|
A:HOH484
|
4.4
|
46.5
|
0.9
|
|
O
|
A:HOH397
|
4.4
|
15.1
|
0.8
|
|
C
|
A:ALA129
|
4.4
|
17.3
|
0.3
|
|
H6
|
A:RSR201
|
4.4
|
18.4
|
0.2
|
|
N
|
A:ILE131
|
4.5
|
17.7
|
0.3
|
|
HB1
|
A:ALA129
|
4.5
|
16.4
|
0.7
|
|
C3
|
A:RT5202
|
4.5
|
10.1
|
0.1
|
|
C
|
A:GLY130
|
4.6
|
17.9
|
0.3
|
|
O
|
A:HOH451
|
4.6
|
21.2
|
0.7
|
|
HG23
|
A:ILE131
|
4.6
|
20.8
|
0.7
|
|
N1
|
A:RT5202
|
4.6
|
10.1
|
0.1
|
|
H
|
A:VAL49
|
4.8
|
14.8
|
0.7
|
|
O
|
A:GLY130
|
4.8
|
14.3
|
0.7
|
|
CB
|
A:ALA129
|
4.8
|
13.7
|
0.7
|
|
HG12
|
A:ILE131
|
4.8
|
20.5
|
0.7
|
|
H14
|
A:RSR201
|
4.9
|
19.9
|
0.2
|
|
CA
|
A:ALA129
|
4.9
|
12.6
|
0.7
|
|
HB3
|
A:ALA129
|
4.9
|
21.3
|
0.3
|
|
CG2
|
A:VAL49
|
4.9
|
16.2
|
0.7
|
|
O2
|
A:RT5202
|
4.9
|
6.9
|
0.1
|
|
O
|
A:HOH429
|
4.9
|
31.8
|
0.9
|
|
HA2
|
A:GLY48
|
5.0
|
17.2
|
0.7
|
|
N5
|
A:RSR201
|
5.0
|
15.9
|
0.2
|
|
O
|
A:HOH447
|
5.0
|
26.6
|
0.9
|
|
Fluorine binding site 3 out
of 4 in 5sso
Go back to
Fluorine Binding Sites List in 5sso
Fluorine binding site 3 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers
 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 -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F202
b:13.5
occ:0.10
|
F1
|
A:RT5202
|
0.0
|
13.5
|
0.1
|
|
HG23
|
A:VAL24
|
1.2
|
23.5
|
0.3
|
|
C7
|
A:RT5202
|
1.4
|
12.4
|
0.1
|
|
OD1
|
A:ASP22
|
1.5
|
28.7
|
0.7
|
|
OD1
|
A:ASP22
|
1.6
|
19.4
|
0.3
|
|
H3
|
A:RSR201
|
1.8
|
18.4
|
0.2
|
|
CG2
|
A:VAL24
|
2.2
|
19.6
|
0.3
|
|
N3
|
A:RSR201
|
2.4
|
15.3
|
0.2
|
|
C6
|
A:RT5202
|
2.4
|
12.0
|
0.1
|
|
C8
|
A:RT5202
|
2.4
|
12.1
|
0.1
|
|
H
|
A:VAL24
|
2.4
|
24.3
|
0.7
|
|
H
|
A:VAL24
|
2.4
|
19.9
|
0.3
|
|
HG23
|
A:VAL24
|
2.5
|
26.0
|
0.7
|
|
H5
|
A:RT5202
|
2.5
|
14.5
|
0.1
|
|
H4
|
A:RT5202
|
2.6
|
14.4
|
0.1
|
|
CG
|
A:ASP22
|
2.6
|
27.7
|
0.7
|
|
HG21
|
A:VAL24
|
2.6
|
23.5
|
0.3
|
|
CG
|
A:ASP22
|
2.6
|
18.9
|
0.3
|
|
HG22
|
A:VAL24
|
2.7
|
23.5
|
0.3
|
|
O
|
A:HOH449
|
2.8
|
43.6
|
0.7
|
|
H4
|
A:RSR201
|
2.9
|
17.8
|
0.2
|
|
HB
|
A:VAL24
|
2.9
|
26.5
|
0.7
|
|
HG22
|
A:ILE23
|
3.0
|
21.4
|
0.7
|
|
HB
|
A:VAL24
|
3.0
|
23.4
|
0.3
|
|
C5
|
A:RSR201
|
3.0
|
14.9
|
0.2
|
|
OD2
|
A:ASP22
|
3.1
|
29.6
|
0.7
|
|
CB
|
A:VAL24
|
3.2
|
19.6
|
0.3
|
|
CG2
|
A:VAL24
|
3.2
|
21.7
|
0.7
|
|
OD2
|
A:ASP22
|
3.2
|
20.4
|
0.3
|
|
N
|
A:VAL24
|
3.2
|
16.6
|
0.3
|
|
N
|
A:VAL24
|
3.2
|
20.3
|
0.7
|
|
H
|
A:ILE23
|
3.3
|
23.9
|
0.7
|
|
C6
|
A:RSR201
|
3.3
|
14.8
|
0.2
|
|
HG21
|
A:VAL24
|
3.3
|
26.0
|
0.7
|
|
C2
|
A:RSR201
|
3.4
|
15.4
|
0.2
|
|
HG22
|
A:ILE23
|
3.4
|
19.1
|
0.3
|
|
CB
|
A:VAL24
|
3.4
|
22.1
|
0.7
|
|
O
|
A:HOH330
|
3.5
|
28.6
|
0.3
|
|
N
|
A:ILE23
|
3.5
|
20.0
|
0.7
|
|
H
|
A:ILE23
|
3.6
|
17.9
|
0.3
|
|
HA
|
A:ASP22
|
3.6
|
26.3
|
0.7
|
|
C5
|
A:RT5202
|
3.6
|
11.4
|
0.1
|
|
HB1
|
A:ALA52
|
3.6
|
15.7
|
0.7
|
|
C9
|
A:RT5202
|
3.6
|
11.7
|
0.1
|
|
N
|
A:ILE23
|
3.7
|
14.9
|
0.3
|
|
HD2
|
A:PHE156
|
3.7
|
23.6
|
0.3
|
|
HE2
|
A:PHE156
|
3.8
|
23.6
|
0.3
|
|
CB
|
A:ASP22
|
3.8
|
24.8
|
0.7
|
|
CA
|
A:VAL24
|
3.8
|
18.1
|
0.3
|
|
C
|
A:ASP22
|
3.9
|
21.1
|
0.7
|
|
CG2
|
A:ILE23
|
3.9
|
17.8
|
0.7
|
|
HA
|
A:ASP22
|
3.9
|
18.5
|
0.3
|
|
N2
|
A:RSR201
|
3.9
|
15.4
|
0.2
|
|
CB
|
A:ASP22
|
3.9
|
17.2
|
0.3
|
|
CA
|
A:ASP22
|
3.9
|
21.9
|
0.7
|
|
HG23
|
A:ILE23
|
3.9
|
21.4
|
0.7
|
|
C
|
A:ASP22
|
3.9
|
14.9
|
0.3
|
|
CA
|
A:VAL24
|
4.0
|
21.5
|
0.7
|
|
HB3
|
A:ALA52
|
4.0
|
15.7
|
0.7
|
|
HB1
|
A:ALA52
|
4.1
|
22.9
|
0.3
|
|
HG22
|
A:VAL24
|
4.1
|
26.0
|
0.7
|
|
CA
|
A:ASP22
|
4.1
|
15.5
|
0.3
|
|
C4
|
A:RT5202
|
4.1
|
11.1
|
0.1
|
|
HG23
|
A:VAL49
|
4.1
|
21.5
|
0.3
|
|
H
|
A:GLU25
|
4.2
|
24.1
|
0.3
|
|
CB
|
A:ALA52
|
4.2
|
13.1
|
0.7
|
|
O
|
A:HOH515
|
4.2
|
31.1
|
0.7
|
|
C
|
A:ILE23
|
4.2
|
18.7
|
0.7
|
|
H
|
A:GLU25
|
4.2
|
28.4
|
0.7
|
|
C4
|
A:RSR201
|
4.2
|
14.9
|
0.2
|
|
C
|
A:ILE23
|
4.3
|
15.8
|
0.3
|
|
CA
|
A:ILE23
|
4.3
|
18.4
|
0.7
|
|
CD2
|
A:PHE156
|
4.3
|
19.7
|
0.3
|
|
CE2
|
A:PHE156
|
4.3
|
19.7
|
0.3
|
|
HB2
|
A:ASP22
|
4.3
|
29.7
|
0.7
|
|
CG2
|
A:ILE23
|
4.4
|
15.9
|
0.3
|
|
H6
|
A:RT5202
|
4.4
|
14.0
|
0.1
|
|
O
|
A:HOH380
|
4.4
|
21.7
|
0.8
|
|
HB3
|
A:ASP22
|
4.4
|
29.7
|
0.7
|
|
HB2
|
A:ASP22
|
4.4
|
20.7
|
0.3
|
|
C3
|
A:RSR201
|
4.4
|
15.0
|
0.2
|
|
CG1
|
A:VAL24
|
4.4
|
20.8
|
0.3
|
|
HB3
|
A:ALA52
|
4.4
|
22.9
|
0.3
|
|
HA
|
A:VAL24
|
4.4
|
21.7
|
0.3
|
|
HG11
|
A:VAL24
|
4.5
|
24.9
|
0.3
|
|
CA
|
A:ILE23
|
4.5
|
15.1
|
0.3
|
|
HB3
|
A:ASP22
|
4.5
|
20.7
|
0.3
|
|
HG21
|
A:ILE23
|
4.5
|
21.4
|
0.7
|
|
HB2
|
A:ALA52
|
4.5
|
15.7
|
0.7
|
|
C7
|
A:RSR201
|
4.6
|
15.3
|
0.2
|
|
O
|
A:ASP22
|
4.6
|
15.8
|
0.3
|
|
HA
|
A:VAL24
|
4.6
|
25.8
|
0.7
|
|
O
|
A:ASP22
|
4.7
|
22.2
|
0.7
|
|
CB
|
A:ALA52
|
4.7
|
19.1
|
0.3
|
|
CB
|
A:ILE23
|
4.7
|
17.0
|
0.7
|
|
HG23
|
A:ILE23
|
4.7
|
19.1
|
0.3
|
|
HD1
|
A:PHE156
|
4.8
|
30.1
|
0.7
|
|
CG1
|
A:VAL24
|
4.8
|
22.8
|
0.7
|
|
N
|
A:GLU25
|
4.8
|
20.1
|
0.3
|
|
HG13
|
A:VAL24
|
4.8
|
24.9
|
0.3
|
|
N3
|
A:RT5202
|
4.9
|
10.8
|
0.1
|
|
N
|
A:GLU25
|
4.9
|
23.7
|
0.7
|
|
C
|
A:VAL24
|
4.9
|
18.8
|
0.3
|
|
HG11
|
A:VAL24
|
4.9
|
27.3
|
0.7
|
|
HG21
|
A:ILE23
|
4.9
|
19.1
|
0.3
|
|
CB
|
A:ILE23
|
5.0
|
15.2
|
0.3
|
|
Fluorine binding site 4 out
of 4 in 5sso
Go back to
Fluorine Binding Sites List in 5sso
Fluorine binding site 4 out
of 4 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers
 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 -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with Z5198562519 - (R) and (S) Isomers within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F202
b:10.4
occ:0.10
|
F2
|
A:RT5202
|
0.0
|
10.4
|
0.1
|
|
C13
|
A:RT5202
|
1.3
|
10.4
|
0.1
|
|
O
|
A:HOH514
|
1.6
|
31.9
|
0.7
|
|
O
|
A:HOH513
|
2.2
|
34.1
|
0.7
|
|
H16
|
A:RT5202
|
2.3
|
14.4
|
0.1
|
|
C15
|
A:RT5202
|
2.3
|
8.9
|
0.1
|
|
C12
|
A:RT5202
|
2.3
|
11.5
|
0.1
|
|
C14
|
A:RT5202
|
2.4
|
10.3
|
0.1
|
|
O
|
A:HOH447
|
2.4
|
26.6
|
0.9
|
|
O1
|
A:RT5202
|
2.5
|
9.2
|
0.1
|
|
H9
|
A:RT5202
|
2.5
|
12.3
|
0.1
|
|
O
|
A:HOH500
|
2.5
|
29.4
|
0.7
|
|
O
|
A:HOH488
|
2.5
|
14.1
|
0.2
|
|
HB3
|
A:PHE156
|
2.6
|
20.7
|
0.3
|
|
HB3
|
A:PHE156
|
2.7
|
27.4
|
0.7
|
|
C18
|
A:RT5202
|
2.7
|
12.0
|
0.1
|
|
N4
|
A:RT5202
|
2.8
|
10.2
|
0.1
|
|
H10
|
A:RSR201
|
3.0
|
19.1
|
0.2
|
|
C11
|
A:RT5202
|
3.1
|
10.7
|
0.1
|
|
H10
|
A:RT5202
|
3.2
|
12.3
|
0.1
|
|
HD2
|
A:PHE156
|
3.2
|
29.6
|
0.7
|
|
O
|
A:HOH451
|
3.3
|
21.2
|
0.7
|
|
H14
|
A:RT5202
|
3.4
|
14.7
|
0.1
|
|
O2
|
A:RT5202
|
3.4
|
6.9
|
0.1
|
|
C10
|
A:RT5202
|
3.4
|
10.0
|
0.1
|
|
H15
|
A:RT5202
|
3.5
|
14.4
|
0.1
|
|
H8
|
A:RT5202
|
3.5
|
12.8
|
0.1
|
|
O
|
A:HOH484
|
3.5
|
46.5
|
0.9
|
|
C17
|
A:RT5202
|
3.5
|
12.2
|
0.1
|
|
F2
|
A:RSR201
|
3.5
|
16.4
|
0.2
|
|
CB
|
A:PHE156
|
3.5
|
17.3
|
0.3
|
|
N4
|
A:RSR201
|
3.5
|
16.2
|
0.2
|
|
HD1
|
A:PHE156
|
3.6
|
23.6
|
0.3
|
|
C16
|
A:RT5202
|
3.6
|
12.3
|
0.1
|
|
H7
|
A:RSR201
|
3.6
|
20.2
|
0.2
|
|
CB
|
A:PHE156
|
3.6
|
22.9
|
0.7
|
|
C14
|
A:RSR201
|
3.6
|
15.9
|
0.2
|
|
H
|
A:ASP157
|
3.6
|
20.8
|
0.3
|
|
O
|
A:HOH481
|
3.7
|
29.7
|
0.7
|
|
C10
|
A:RSR201
|
3.7
|
15.7
|
0.2
|
|
HB2
|
A:PHE156
|
3.8
|
20.7
|
0.3
|
|
HB2
|
A:PHE156
|
3.8
|
27.4
|
0.7
|
|
HB2
|
A:ASP157
|
3.8
|
22.0
|
0.3
|
|
H11
|
A:RT5202
|
3.9
|
14.8
|
0.1
|
|
H
|
A:ASP157
|
3.9
|
28.2
|
0.7
|
|
N5
|
A:RT5202
|
3.9
|
9.7
|
0.1
|
|
H
|
A:PHE156
|
3.9
|
24.4
|
0.7
|
|
H7
|
A:RT5202
|
4.0
|
12.8
|
0.1
|
|
HB2
|
A:ASP157
|
4.0
|
31.4
|
0.7
|
|
CD2
|
A:PHE156
|
4.0
|
24.7
|
0.7
|
|
CD1
|
A:PHE156
|
4.0
|
19.7
|
0.3
|
|
C11
|
A:RSR201
|
4.1
|
16.9
|
0.2
|
|
CG
|
A:PHE156
|
4.1
|
18.9
|
0.3
|
|
C13
|
A:RSR201
|
4.2
|
16.4
|
0.2
|
|
N5
|
A:RSR201
|
4.2
|
15.9
|
0.2
|
|
C3
|
A:RSR201
|
4.2
|
15.0
|
0.2
|
|
C3
|
A:RT5202
|
4.2
|
10.1
|
0.1
|
|
H
|
A:PHE156
|
4.2
|
19.1
|
0.3
|
|
N
|
A:ASP157
|
4.3
|
17.4
|
0.3
|
|
CG
|
A:PHE156
|
4.3
|
24.0
|
0.7
|
|
O
|
A:HOH515
|
4.3
|
31.1
|
0.7
|
|
H6
|
A:RT5202
|
4.4
|
14.0
|
0.1
|
|
H12
|
A:RT5202
|
4.4
|
14.8
|
0.1
|
|
H13
|
A:RT5202
|
4.4
|
14.7
|
0.1
|
|
N
|
A:ASP157
|
4.5
|
23.5
|
0.7
|
|
H9
|
A:RSR201
|
4.5
|
19.1
|
0.2
|
|
N
|
A:PHE156
|
4.6
|
20.3
|
0.7
|
|
CA
|
A:PHE156
|
4.6
|
22.4
|
0.7
|
|
CA
|
A:PHE156
|
4.6
|
16.8
|
0.3
|
|
H6
|
A:RSR201
|
4.7
|
18.4
|
0.2
|
|
CB
|
A:ASP157
|
4.7
|
18.4
|
0.3
|
|
C4
|
A:RSR201
|
4.7
|
14.9
|
0.2
|
|
HA3
|
A:GLY130
|
4.7
|
16.4
|
0.7
|
|
C4
|
A:RT5202
|
4.8
|
11.1
|
0.1
|
|
N
|
A:PHE156
|
4.8
|
16.0
|
0.3
|
|
HA2
|
A:GLY130
|
4.8
|
16.4
|
0.7
|
|
CB
|
A:ASP157
|
4.8
|
26.2
|
0.7
|
|
C12
|
A:RSR201
|
4.8
|
16.6
|
0.2
|
|
HB3
|
A:ASP157
|
4.8
|
31.4
|
0.7
|
|
C
|
A:PHE156
|
4.8
|
17.6
|
0.3
|
|
C9
|
A:RT5202
|
4.9
|
11.7
|
0.1
|
|
H8
|
A:RSR201
|
4.9
|
20.2
|
0.2
|
|
HB3
|
A:ASP157
|
4.9
|
22.0
|
0.3
|
|
C1
|
A:RSR201
|
4.9
|
16.3
|
0.2
|
|
C9
|
A:RSR201
|
4.9
|
15.3
|
0.2
|
|
C
|
A:PHE156
|
4.9
|
23.6
|
0.7
|
|
O
|
A:HOH312
|
5.0
|
44.9
|
1.0
|
|
C1
|
A:RT5202
|
5.0
|
9.8
|
0.1
|
|
C2
|
A:RSR201
|
5.0
|
15.4
|
0.2
|
|
O
|
A:HOH434
|
5.0
|
17.2
|
0.7
|
|
Reference:
G.J.Correy,
J.S.Fraser.
Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.
Page generated: Thu Aug 1 14:55:48 2024
|
