Fluorine in PDB 5sor: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000110510893
Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000110510893
All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000110510893:
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 ZINC000110510893, PDB code: 5sor
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)
|
39.74 /
1.05
|
|
Space group
|
P 43
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
88.863,
88.863,
39.321,
90,
90,
90
|
|
R / Rfree (%)
|
13.8 /
15.6
|
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 ZINC000110510893
(pdb code 5sor). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the
Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000110510893, PDB code: 5sor:
Jump to Fluorine binding site number:
1;
2;
3;
Fluorine binding site 1 out
of 3 in 5sor
Go back to
Fluorine Binding Sites List in 5sor
Fluorine binding site 1 out
of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000110510893
 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 ZINC000110510893 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:16.1
occ:0.70
|
F14
|
A:WWP201
|
0.0
|
16.1
|
0.7
|
|
C13
|
A:WWP201
|
1.4
|
14.8
|
0.7
|
|
O
|
A:HOH528
|
1.4
|
32.2
|
0.3
|
|
F16
|
A:WWP201
|
2.2
|
15.2
|
0.7
|
|
F15
|
A:WWP201
|
2.2
|
17.4
|
0.7
|
|
HD23
|
A:LEU160
|
2.3
|
21.5
|
0.3
|
|
HD21
|
A:LEU160
|
2.3
|
21.5
|
0.3
|
|
C12
|
A:WWP201
|
2.4
|
12.2
|
0.7
|
|
H111
|
A:WWP201
|
2.4
|
12.7
|
0.7
|
|
HD12
|
A:LEU126
|
2.7
|
16.4
|
0.7
|
|
CD2
|
A:LEU160
|
2.7
|
17.9
|
0.3
|
|
C11
|
A:WWP201
|
2.7
|
10.5
|
0.7
|
|
HG13
|
A:VAL155
|
2.8
|
16.3
|
0.7
|
|
HD12
|
A:LEU126
|
2.9
|
10.7
|
0.3
|
|
HG13
|
A:VAL155
|
3.0
|
15.4
|
0.3
|
|
HB2
|
A:LEU126
|
3.1
|
13.7
|
0.7
|
|
HD22
|
A:LEU160
|
3.2
|
21.5
|
0.3
|
|
HB3
|
A:PRO136
|
3.3
|
23.1
|
0.7
|
|
HB1
|
A:ALA129
|
3.4
|
10.8
|
0.3
|
|
HB1
|
A:ALA129
|
3.4
|
16.2
|
0.7
|
|
O
|
A:HOH385
|
3.4
|
16.2
|
0.7
|
|
HB3
|
A:PRO136
|
3.5
|
13.0
|
0.3
|
|
O
|
A:HOH381
|
3.5
|
6.2
|
0.3
|
|
O
|
A:HOH447
|
3.5
|
27.8
|
0.3
|
|
CD1
|
A:LEU126
|
3.6
|
13.6
|
0.7
|
|
HB2
|
A:LEU126
|
3.6
|
8.9
|
0.3
|
|
C17
|
A:WWP201
|
3.6
|
11.9
|
0.7
|
|
HB3
|
A:ALA129
|
3.6
|
16.2
|
0.7
|
|
HA
|
A:VAL155
|
3.7
|
13.0
|
0.7
|
|
H
|
A:PHE156
|
3.7
|
13.2
|
0.7
|
|
CG1
|
A:VAL155
|
3.7
|
13.5
|
0.7
|
|
HB3
|
A:ALA129
|
3.8
|
10.8
|
0.3
|
|
HD13
|
A:LEU126
|
3.8
|
16.4
|
0.7
|
|
CG1
|
A:VAL155
|
3.8
|
12.8
|
0.3
|
|
HG22
|
A:VAL155
|
3.8
|
14.7
|
0.3
|
|
HD11
|
A:LEU164
|
3.9
|
26.7
|
0.3
|
|
HG11
|
A:VAL155
|
3.9
|
15.4
|
0.3
|
|
H171
|
A:WWP201
|
3.9
|
14.4
|
0.7
|
|
HG12
|
A:VAL155
|
3.9
|
16.3
|
0.7
|
|
CD1
|
A:LEU126
|
3.9
|
8.9
|
0.3
|
|
CB
|
A:ALA129
|
3.9
|
13.5
|
0.7
|
|
HG
|
A:LEU160
|
3.9
|
21.4
|
0.3
|
|
CG
|
A:LEU160
|
3.9
|
17.8
|
0.3
|
|
CB
|
A:ALA129
|
4.0
|
9.0
|
0.3
|
|
CB
|
A:LEU126
|
4.0
|
11.4
|
0.7
|
|
HB2
|
A:PRO136
|
4.0
|
13.0
|
0.3
|
|
HB2
|
A:ALA129
|
4.0
|
16.2
|
0.7
|
|
O
|
A:HOH512
|
4.1
|
34.2
|
0.3
|
|
O
|
A:HOH418
|
4.1
|
15.5
|
0.3
|
|
HD13
|
A:LEU126
|
4.1
|
10.7
|
0.3
|
|
C10
|
A:WWP201
|
4.1
|
10.3
|
0.7
|
|
HD11
|
A:LEU164
|
4.1
|
19.0
|
0.7
|
|
CB
|
A:PRO136
|
4.1
|
19.3
|
0.7
|
|
HB2
|
A:ALA129
|
4.2
|
10.8
|
0.3
|
|
CB
|
A:PRO136
|
4.2
|
10.8
|
0.3
|
|
HG3
|
A:PRO136
|
4.2
|
24.5
|
0.7
|
|
HD11
|
A:LEU126
|
4.2
|
16.4
|
0.7
|
|
HA
|
A:VAL155
|
4.2
|
14.7
|
0.3
|
|
CG
|
A:LEU126
|
4.2
|
12.5
|
0.7
|
|
HB2
|
A:PRO136
|
4.2
|
23.1
|
0.7
|
|
H
|
A:ASP157
|
4.3
|
15.4
|
0.7
|
|
HB3
|
A:LEU126
|
4.3
|
13.7
|
0.7
|
|
HG
|
A:LEU126
|
4.3
|
15.0
|
0.7
|
|
HG22
|
A:VAL155
|
4.3
|
15.3
|
0.7
|
|
HG11
|
A:VAL155
|
4.3
|
16.3
|
0.7
|
|
N
|
A:PHE156
|
4.4
|
11.0
|
0.7
|
|
H
|
A:LEU126
|
4.4
|
12.3
|
0.7
|
|
CB
|
A:LEU126
|
4.4
|
7.4
|
0.3
|
|
HG12
|
A:VAL155
|
4.4
|
15.4
|
0.3
|
|
HD11
|
A:LEU126
|
4.4
|
10.7
|
0.3
|
|
HG3
|
A:PRO136
|
4.5
|
14.1
|
0.3
|
|
CA
|
A:VAL155
|
4.5
|
10.8
|
0.7
|
|
O
|
A:HOH475
|
4.5
|
27.7
|
0.3
|
|
HD23
|
A:LEU160
|
4.5
|
24.4
|
0.7
|
|
CG2
|
A:VAL155
|
4.5
|
12.2
|
0.3
|
|
CB
|
A:VAL155
|
4.6
|
12.1
|
0.7
|
|
H
|
A:GLY130
|
4.6
|
9.8
|
0.3
|
|
CB
|
A:VAL155
|
4.6
|
12.3
|
0.3
|
|
HD11
|
A:LEU160
|
4.6
|
21.1
|
0.3
|
|
HB3
|
A:PHE156
|
4.6
|
14.8
|
0.7
|
|
CG
|
A:LEU126
|
4.6
|
7.8
|
0.3
|
|
HB3
|
A:LEU160
|
4.7
|
19.4
|
0.7
|
|
HB3
|
A:LEU160
|
4.7
|
21.2
|
0.3
|
|
HG21
|
A:VAL155
|
4.7
|
14.7
|
0.3
|
|
CD1
|
A:LEU164
|
4.7
|
22.2
|
0.3
|
|
H
|
A:LEU126
|
4.7
|
8.3
|
0.3
|
|
HG
|
A:LEU126
|
4.7
|
9.4
|
0.3
|
|
C18
|
A:WWP201
|
4.7
|
11.6
|
0.7
|
|
H092
|
A:WWP201
|
4.7
|
11.9
|
0.7
|
|
CG
|
A:PRO136
|
4.7
|
20.4
|
0.7
|
|
HB3
|
A:LEU126
|
4.8
|
8.9
|
0.3
|
|
H
|
A:PHE156
|
4.8
|
17.6
|
0.3
|
|
C
|
A:VAL155
|
4.8
|
10.5
|
0.7
|
|
HD12
|
A:LEU164
|
4.8
|
26.7
|
0.3
|
|
CA
|
A:VAL155
|
4.9
|
12.2
|
0.3
|
|
CD1
|
A:LEU160
|
4.9
|
17.5
|
0.3
|
|
CG
|
A:PRO136
|
4.9
|
11.7
|
0.3
|
|
CG2
|
A:VAL155
|
4.9
|
12.8
|
0.7
|
|
H
|
A:GLY130
|
4.9
|
15.2
|
0.7
|
|
CD1
|
A:LEU164
|
4.9
|
15.8
|
0.7
|
|
CB
|
A:LEU160
|
4.9
|
17.7
|
0.3
|
|
HD12
|
A:LEU164
|
4.9
|
19.0
|
0.7
|
|
C19
|
A:WWP201
|
4.9
|
11.3
|
0.7
|
|
Fluorine binding site 2 out
of 3 in 5sor
Go back to
Fluorine Binding Sites List in 5sor
Fluorine binding site 2 out
of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000110510893
 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 ZINC000110510893 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:17.4
occ:0.70
|
F15
|
A:WWP201
|
0.0
|
17.4
|
0.7
|
|
C13
|
A:WWP201
|
1.4
|
14.8
|
0.7
|
|
HD21
|
A:LEU160
|
1.5
|
21.5
|
0.3
|
|
HD22
|
A:LEU160
|
1.6
|
21.5
|
0.3
|
|
CD2
|
A:LEU160
|
1.8
|
17.9
|
0.3
|
|
HD23
|
A:LEU160
|
2.1
|
21.5
|
0.3
|
|
F16
|
A:WWP201
|
2.2
|
15.2
|
0.7
|
|
F14
|
A:WWP201
|
2.2
|
16.1
|
0.7
|
|
O
|
A:HOH418
|
2.3
|
15.5
|
0.3
|
|
C12
|
A:WWP201
|
2.4
|
12.2
|
0.7
|
|
HG3
|
A:PRO136
|
2.4
|
24.5
|
0.7
|
|
HG3
|
A:PRO136
|
2.7
|
14.1
|
0.3
|
|
HB3
|
A:PRO136
|
2.7
|
23.1
|
0.7
|
|
HD23
|
A:LEU160
|
2.7
|
24.4
|
0.7
|
|
H171
|
A:WWP201
|
2.7
|
14.4
|
0.7
|
|
HB3
|
A:PRO136
|
2.8
|
13.0
|
0.3
|
|
C17
|
A:WWP201
|
2.9
|
11.9
|
0.7
|
|
HB1
|
A:ALA129
|
2.9
|
16.2
|
0.7
|
|
O
|
A:HOH528
|
3.0
|
32.2
|
0.3
|
|
HB1
|
A:ALA129
|
3.2
|
10.8
|
0.3
|
|
CG
|
A:LEU160
|
3.2
|
17.8
|
0.3
|
|
CG
|
A:PRO136
|
3.2
|
20.4
|
0.7
|
|
O
|
A:HOH411
|
3.2
|
20.2
|
0.7
|
|
CB
|
A:PRO136
|
3.3
|
19.3
|
0.7
|
|
CB
|
A:PRO136
|
3.4
|
10.8
|
0.3
|
|
CG
|
A:PRO136
|
3.4
|
11.7
|
0.3
|
|
C11
|
A:WWP201
|
3.5
|
10.5
|
0.7
|
|
HG
|
A:LEU160
|
3.5
|
23.8
|
0.7
|
|
HB2
|
A:PRO136
|
3.5
|
13.0
|
0.3
|
|
HD11
|
A:LEU160
|
3.5
|
21.1
|
0.3
|
|
CD2
|
A:LEU160
|
3.6
|
20.3
|
0.7
|
|
H111
|
A:WWP201
|
3.6
|
12.7
|
0.7
|
|
HG
|
A:LEU160
|
3.7
|
21.4
|
0.3
|
|
HB2
|
A:PRO136
|
3.7
|
23.1
|
0.7
|
|
H
|
A:GLY130
|
3.7
|
9.8
|
0.3
|
|
CD1
|
A:LEU160
|
3.7
|
17.5
|
0.3
|
|
HD13
|
A:LEU160
|
3.7
|
21.1
|
0.3
|
|
HD21
|
A:LEU160
|
3.8
|
24.4
|
0.7
|
|
HB3
|
A:LEU160
|
3.8
|
19.4
|
0.7
|
|
HG2
|
A:PRO136
|
3.8
|
24.5
|
0.7
|
|
H
|
A:GLY130
|
3.8
|
15.2
|
0.7
|
|
CB
|
A:ALA129
|
3.8
|
13.5
|
0.7
|
|
CG
|
A:LEU160
|
3.9
|
19.8
|
0.7
|
|
HD3
|
A:PRO136
|
4.0
|
23.3
|
0.7
|
|
O
|
A:HOH521
|
4.0
|
27.8
|
0.3
|
|
HG2
|
A:PRO136
|
4.0
|
14.1
|
0.3
|
|
HB2
|
A:ALA129
|
4.0
|
16.2
|
0.7
|
|
HB2
|
A:LEU160
|
4.1
|
21.2
|
0.3
|
|
HB3
|
A:ALA129
|
4.1
|
16.2
|
0.7
|
|
HD12
|
A:LEU126
|
4.1
|
16.4
|
0.7
|
|
CB
|
A:ALA129
|
4.1
|
9.0
|
0.3
|
|
CB
|
A:LEU160
|
4.1
|
17.7
|
0.3
|
|
O
|
A:HOH447
|
4.2
|
27.8
|
0.3
|
|
CD
|
A:PRO136
|
4.2
|
19.4
|
0.7
|
|
HG13
|
A:VAL155
|
4.2
|
16.3
|
0.7
|
|
C18
|
A:WWP201
|
4.2
|
11.6
|
0.7
|
|
HB3
|
A:LEU160
|
4.2
|
21.2
|
0.3
|
|
O
|
A:HOH552
|
4.2
|
31.0
|
0.3
|
|
HD3
|
A:PRO136
|
4.2
|
12.9
|
0.3
|
|
CB
|
A:LEU160
|
4.3
|
16.2
|
0.7
|
|
HD22
|
A:LEU160
|
4.3
|
24.4
|
0.7
|
|
HB2
|
A:LEU160
|
4.3
|
19.4
|
0.7
|
|
HB3
|
A:ASP157
|
4.4
|
18.5
|
0.7
|
|
HB2
|
A:ALA129
|
4.4
|
10.8
|
0.3
|
|
HB3
|
A:ALA129
|
4.4
|
10.8
|
0.3
|
|
HG13
|
A:VAL155
|
4.4
|
15.4
|
0.3
|
|
CD
|
A:PRO136
|
4.4
|
10.7
|
0.3
|
|
HD12
|
A:LEU126
|
4.5
|
10.7
|
0.3
|
|
HD11
|
A:LEU164
|
4.5
|
26.7
|
0.3
|
|
N
|
A:GLY130
|
4.5
|
8.1
|
0.3
|
|
HD11
|
A:LEU164
|
4.5
|
19.0
|
0.7
|
|
N
|
A:GLY130
|
4.5
|
12.7
|
0.7
|
|
C10
|
A:WWP201
|
4.6
|
10.3
|
0.7
|
|
HD12
|
A:LEU160
|
4.7
|
21.1
|
0.3
|
|
CA
|
A:PRO136
|
4.7
|
17.4
|
0.7
|
|
HD13
|
A:LEU126
|
4.7
|
16.4
|
0.7
|
|
H
|
A:ASP157
|
4.7
|
15.4
|
0.7
|
|
HA
|
A:PRO136
|
4.7
|
20.9
|
0.7
|
|
HB2
|
A:LEU126
|
4.7
|
13.7
|
0.7
|
|
H181
|
A:WWP201
|
4.8
|
14.0
|
0.7
|
|
CA
|
A:PRO136
|
4.8
|
10.7
|
0.3
|
|
HB2
|
A:ASP157
|
4.8
|
18.5
|
0.7
|
|
HA2
|
A:GLY130
|
4.8
|
10.8
|
0.3
|
|
CD1
|
A:LEU126
|
4.8
|
13.6
|
0.7
|
|
HD2
|
A:PRO136
|
4.9
|
23.3
|
0.7
|
|
C19
|
A:WWP201
|
4.9
|
11.3
|
0.7
|
|
HG12
|
A:VAL155
|
4.9
|
16.3
|
0.7
|
|
HA
|
A:PRO136
|
5.0
|
12.9
|
0.3
|
|
CG1
|
A:VAL155
|
5.0
|
13.5
|
0.7
|
|
HG11
|
A:VAL155
|
5.0
|
15.4
|
0.3
|
|
CA
|
A:ALA129
|
5.0
|
12.7
|
0.7
|
|
Fluorine binding site 3 out
of 3 in 5sor
Go back to
Fluorine Binding Sites List in 5sor
Fluorine binding site 3 out
of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000110510893
 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 ZINC000110510893 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F201
b:15.2
occ:0.70
|
F16
|
A:WWP201
|
0.0
|
15.2
|
0.7
|
|
HD23
|
A:LEU160
|
0.6
|
21.5
|
0.3
|
|
C13
|
A:WWP201
|
1.4
|
14.8
|
0.7
|
|
CD2
|
A:LEU160
|
1.5
|
17.9
|
0.3
|
|
HD22
|
A:LEU160
|
1.9
|
21.5
|
0.3
|
|
HD21
|
A:LEU160
|
2.1
|
21.5
|
0.3
|
|
F14
|
A:WWP201
|
2.2
|
16.1
|
0.7
|
|
F15
|
A:WWP201
|
2.2
|
17.4
|
0.7
|
|
C12
|
A:WWP201
|
2.4
|
12.2
|
0.7
|
|
O
|
A:HOH528
|
2.6
|
32.2
|
0.3
|
|
HG13
|
A:VAL155
|
2.6
|
15.4
|
0.3
|
|
H
|
A:ASP157
|
2.6
|
15.4
|
0.7
|
|
CG
|
A:LEU160
|
2.6
|
17.8
|
0.3
|
|
O
|
A:HOH447
|
2.6
|
27.8
|
0.3
|
|
HB3
|
A:LEU160
|
2.6
|
21.2
|
0.3
|
|
H171
|
A:WWP201
|
2.7
|
14.4
|
0.7
|
|
HG
|
A:LEU160
|
2.9
|
21.4
|
0.3
|
|
HG13
|
A:VAL155
|
2.9
|
16.3
|
0.7
|
|
C17
|
A:WWP201
|
2.9
|
11.9
|
0.7
|
|
HB3
|
A:ASP157
|
2.9
|
18.5
|
0.7
|
|
HD23
|
A:LEU160
|
3.0
|
24.4
|
0.7
|
|
HG12
|
A:VAL155
|
3.0
|
16.3
|
0.7
|
|
CB
|
A:LEU160
|
3.0
|
17.7
|
0.3
|
|
HB3
|
A:LEU160
|
3.2
|
19.4
|
0.7
|
|
HB3
|
A:ASP157
|
3.2
|
19.6
|
0.3
|
|
CG1
|
A:VAL155
|
3.2
|
12.8
|
0.3
|
|
HB2
|
A:LEU160
|
3.2
|
21.2
|
0.3
|
|
HG11
|
A:VAL155
|
3.3
|
15.4
|
0.3
|
|
CG1
|
A:VAL155
|
3.3
|
13.5
|
0.7
|
|
HB2
|
A:ASP157
|
3.4
|
18.5
|
0.7
|
|
HB2
|
A:LEU160
|
3.4
|
19.4
|
0.7
|
|
N
|
A:ASP157
|
3.4
|
12.8
|
0.7
|
|
C11
|
A:WWP201
|
3.4
|
10.5
|
0.7
|
|
HG12
|
A:VAL155
|
3.4
|
15.4
|
0.3
|
|
CB
|
A:ASP157
|
3.5
|
15.4
|
0.7
|
|
H
|
A:ASP157
|
3.6
|
18.9
|
0.3
|
|
H111
|
A:WWP201
|
3.6
|
12.7
|
0.7
|
|
H
|
A:PHE156
|
3.7
|
13.2
|
0.7
|
|
CB
|
A:LEU160
|
3.7
|
16.2
|
0.7
|
|
CD2
|
A:LEU160
|
3.8
|
20.3
|
0.7
|
|
HG11
|
A:VAL155
|
3.8
|
16.3
|
0.7
|
|
CD1
|
A:LEU160
|
3.9
|
17.5
|
0.3
|
|
N
|
A:PHE156
|
4.0
|
11.0
|
0.7
|
|
HB3
|
A:PHE156
|
4.0
|
14.8
|
0.7
|
|
CA
|
A:ASP157
|
4.0
|
13.6
|
0.7
|
|
CB
|
A:ASP157
|
4.0
|
16.3
|
0.3
|
|
HB2
|
A:ASP157
|
4.0
|
19.6
|
0.3
|
|
HG
|
A:LEU160
|
4.1
|
23.8
|
0.7
|
|
HD11
|
A:LEU160
|
4.1
|
21.1
|
0.3
|
|
HD13
|
A:LEU160
|
4.1
|
21.1
|
0.3
|
|
CG
|
A:LEU160
|
4.1
|
19.8
|
0.7
|
|
C18
|
A:WWP201
|
4.2
|
11.6
|
0.7
|
|
O
|
A:ASP157
|
4.2
|
12.5
|
0.7
|
|
HG3
|
A:PRO136
|
4.2
|
24.5
|
0.7
|
|
HD11
|
A:LEU164
|
4.2
|
26.7
|
0.3
|
|
HD12
|
A:LEU126
|
4.2
|
16.4
|
0.7
|
|
HD22
|
A:LEU160
|
4.2
|
24.4
|
0.7
|
|
HA
|
A:VAL155
|
4.3
|
13.0
|
0.7
|
|
O
|
A:HOH418
|
4.3
|
15.5
|
0.3
|
|
HB3
|
A:PRO136
|
4.3
|
23.1
|
0.7
|
|
N
|
A:ASP157
|
4.4
|
15.7
|
0.3
|
|
C
|
A:VAL155
|
4.4
|
10.5
|
0.7
|
|
HD11
|
A:LEU164
|
4.5
|
19.0
|
0.7
|
|
CA
|
A:LEU160
|
4.5
|
17.8
|
0.3
|
|
C
|
A:PHE156
|
4.5
|
12.5
|
0.7
|
|
HG3
|
A:PRO136
|
4.5
|
14.1
|
0.3
|
|
HD21
|
A:LEU160
|
4.5
|
24.4
|
0.7
|
|
HB3
|
A:PRO136
|
4.6
|
13.0
|
0.3
|
|
CB
|
A:VAL155
|
4.6
|
12.3
|
0.3
|
|
H
|
A:PHE156
|
4.6
|
17.6
|
0.3
|
|
CB
|
A:VAL155
|
4.6
|
12.1
|
0.7
|
|
C10
|
A:WWP201
|
4.6
|
10.3
|
0.7
|
|
CA
|
A:PHE156
|
4.6
|
12.0
|
0.7
|
|
O
|
A:ASP157
|
4.6
|
15.8
|
0.3
|
|
C
|
A:ASP157
|
4.6
|
13.0
|
0.7
|
|
HD12
|
A:LEU160
|
4.6
|
21.1
|
0.3
|
|
HA
|
A:VAL155
|
4.6
|
14.7
|
0.3
|
|
HD12
|
A:LEU126
|
4.6
|
10.7
|
0.3
|
|
H
|
A:TYR161
|
4.7
|
15.6
|
0.7
|
|
CA
|
A:VAL155
|
4.7
|
10.8
|
0.7
|
|
HD12
|
A:LEU164
|
4.7
|
26.7
|
0.3
|
|
HD12
|
A:LEU164
|
4.7
|
19.0
|
0.7
|
|
H181
|
A:WWP201
|
4.7
|
14.0
|
0.7
|
|
HG22
|
A:VAL155
|
4.7
|
14.7
|
0.3
|
|
CB
|
A:PHE156
|
4.7
|
12.3
|
0.7
|
|
HB1
|
A:ALA129
|
4.8
|
16.2
|
0.7
|
|
CA
|
A:ASP157
|
4.8
|
16.1
|
0.3
|
|
HB2
|
A:PRO136
|
4.8
|
13.0
|
0.3
|
|
CG
|
A:ASP157
|
4.8
|
18.1
|
0.7
|
|
C19
|
A:WWP201
|
4.9
|
11.3
|
0.7
|
|
HA
|
A:ASP157
|
4.9
|
16.4
|
0.7
|
|
C
|
A:LEU160
|
4.9
|
18.5
|
0.3
|
|
HB2
|
A:PRO136
|
4.9
|
23.1
|
0.7
|
|
N
|
A:PHE156
|
4.9
|
14.7
|
0.3
|
|
H
|
A:LEU160
|
4.9
|
20.8
|
0.3
|
|
H
|
A:TYR161
|
4.9
|
23.1
|
0.3
|
|
CB
|
A:PRO136
|
4.9
|
19.3
|
0.7
|
|
HB1
|
A:ALA129
|
4.9
|
10.8
|
0.3
|
|
CD1
|
A:LEU164
|
4.9
|
22.2
|
0.3
|
|
CG
|
A:PRO136
|
4.9
|
20.4
|
0.7
|
|
O
|
A:HOH552
|
4.9
|
31.0
|
0.3
|
|
CA
|
A:VAL155
|
5.0
|
12.2
|
0.3
|
|
Reference:
S.Gahbauer,
G.J.Correy,
M.Schuller,
M.P.Ferla,
Y.U.Doruk,
M.Rachman,
T.Wu,
M.Diolaiti,
S.Wang,
R.J.Neitz,
D.Fearon,
D.Radchenko,
Y.Moroz,
J.J.Irwin,
A.R.Renslo,
J.C.Taylor,
J.E.Gestwicki,
F.Von Delft,
A.Ashworth,
I.Ahel,
B.K.Shoichet,
J.S.Fraser.
Structure-Based Inhibitor Optimization For the NSP3 Macrodomain of Sars-Cov-2. Biorxiv 2022.
ISSN: ISSN 2692-8205
PubMed: 35794891
DOI: 10.1101/2022.06.27.497816
Page generated: Thu Aug 1 14:46:00 2024
|
