Fluorine in PDB 8eg5: Hucaspase-6 in Complex with Inhibitor 3A
Protein crystallography data
The structure of Hucaspase-6 in Complex with Inhibitor 3A, PDB code: 8eg5
was solved by
Y.Zhao,
P.Fan,
J.Liu,
Y.Wang,
K.Van Horn,
D.Wang,
D.Medina-Cleghorn,
P.Lee,
C.Bryant,
C.Altobelli,
P.Jaishankar,
R.A.Ng,
A.J.Ambrose,
Y.Tang,
M.R.Arkin,
A.R.Renslo,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
49.49 /
2.14
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
84.77,
60.88,
101.26,
90,
91.41,
90
|
|
R / Rfree (%)
|
21.5 /
26.3
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Hucaspase-6 in Complex with Inhibitor 3A
(pdb code 8eg5). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Hucaspase-6 in Complex with Inhibitor 3A, PDB code: 8eg5:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 1 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:43.2
occ:1.00
|
F1
|
B:UCI401
|
0.0
|
43.2
|
1.0
|
|
C1
|
B:UCI401
|
1.3
|
44.9
|
1.0
|
|
F3
|
B:UCI401
|
2.1
|
44.1
|
1.0
|
|
F2
|
B:UCI401
|
2.1
|
48.0
|
1.0
|
|
O1
|
B:UCI401
|
2.2
|
43.3
|
1.0
|
|
C2
|
B:UCI401
|
2.9
|
39.5
|
1.0
|
|
C3
|
B:UCI401
|
2.9
|
39.3
|
1.0
|
|
O
|
A:ARG64
|
3.2
|
31.4
|
1.0
|
|
O
|
A:ARG65
|
3.3
|
36.8
|
1.0
|
|
C
|
A:ARG64
|
3.4
|
34.4
|
1.0
|
|
N
|
A:THR67
|
3.5
|
36.4
|
1.0
|
|
CB
|
A:ARG64
|
3.7
|
32.5
|
1.0
|
|
CA
|
A:ARG64
|
3.7
|
34.2
|
1.0
|
|
C
|
A:ARG65
|
3.8
|
37.7
|
1.0
|
|
CA
|
A:THR67
|
3.9
|
35.8
|
1.0
|
|
CB
|
A:THR67
|
4.0
|
34.8
|
1.0
|
|
C
|
A:GLY66
|
4.0
|
35.0
|
1.0
|
|
N
|
A:ARG65
|
4.1
|
39.2
|
1.0
|
|
NH2
|
A:ARG64
|
4.1
|
25.6
|
1.0
|
|
C7
|
B:UCI401
|
4.2
|
41.9
|
1.0
|
|
NH2
|
B:ARG220
|
4.2
|
52.7
|
1.0
|
|
C4
|
B:UCI401
|
4.2
|
37.4
|
1.0
|
|
CZ
|
A:ARG64
|
4.3
|
26.0
|
1.0
|
|
O
|
B:HOH507
|
4.3
|
44.8
|
1.0
|
|
N
|
A:GLY66
|
4.3
|
34.1
|
1.0
|
|
CA
|
A:GLY66
|
4.4
|
34.1
|
1.0
|
|
CD
|
B:ARG220
|
4.5
|
46.8
|
1.0
|
|
NE
|
A:ARG64
|
4.6
|
27.0
|
1.0
|
|
NH1
|
A:ARG64
|
4.6
|
25.8
|
1.0
|
|
CA
|
A:ARG65
|
4.6
|
44.2
|
1.0
|
|
O
|
A:HOH226
|
4.6
|
30.2
|
1.0
|
|
CG
|
A:ARG64
|
4.7
|
29.4
|
1.0
|
|
CZ
|
B:ARG220
|
4.7
|
54.3
|
1.0
|
|
O
|
A:GLY66
|
4.8
|
37.0
|
1.0
|
|
OG1
|
A:THR67
|
4.8
|
37.6
|
1.0
|
|
NE
|
B:ARG220
|
4.9
|
50.6
|
1.0
|
|
CG2
|
A:THR67
|
5.0
|
35.4
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 2 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:48.0
occ:1.00
|
F2
|
B:UCI401
|
0.0
|
48.0
|
1.0
|
|
C1
|
B:UCI401
|
1.3
|
44.9
|
1.0
|
|
F3
|
B:UCI401
|
2.1
|
44.1
|
1.0
|
|
F1
|
B:UCI401
|
2.1
|
43.2
|
1.0
|
|
O1
|
B:UCI401
|
2.2
|
43.3
|
1.0
|
|
C2
|
B:UCI401
|
2.8
|
39.5
|
1.0
|
|
O
|
B:HOH507
|
3.0
|
44.8
|
1.0
|
|
CB
|
B:ARG220
|
3.2
|
40.4
|
1.0
|
|
N
|
B:SER226
|
3.4
|
26.4
|
1.0
|
|
C
|
B:GLY225
|
3.4
|
30.7
|
1.0
|
|
C3
|
B:UCI401
|
3.5
|
39.3
|
1.0
|
|
C7
|
B:UCI401
|
3.5
|
41.9
|
1.0
|
|
CD
|
B:ARG220
|
3.5
|
46.8
|
1.0
|
|
O
|
A:ARG65
|
3.8
|
36.8
|
1.0
|
|
CA
|
B:GLY225
|
3.8
|
34.4
|
1.0
|
|
O
|
B:GLY225
|
3.8
|
28.4
|
1.0
|
|
CG
|
B:ARG220
|
3.8
|
41.8
|
1.0
|
|
CA
|
B:SER226
|
3.9
|
25.4
|
1.0
|
|
CB
|
B:SER226
|
4.2
|
23.9
|
1.0
|
|
NE
|
B:ARG220
|
4.4
|
50.6
|
1.0
|
|
C
|
A:GLY66
|
4.4
|
35.0
|
1.0
|
|
NH2
|
B:ARG220
|
4.5
|
52.7
|
1.0
|
|
CA
|
B:ARG220
|
4.5
|
36.2
|
1.0
|
|
N
|
A:THR67
|
4.5
|
36.4
|
1.0
|
|
C4
|
B:UCI401
|
4.5
|
37.4
|
1.0
|
|
N
|
B:GLY225
|
4.5
|
38.0
|
1.0
|
|
C6
|
B:UCI401
|
4.5
|
41.2
|
1.0
|
|
CA
|
A:GLY66
|
4.6
|
34.1
|
1.0
|
|
C
|
A:ARG65
|
4.7
|
37.7
|
1.0
|
|
OD2
|
A:ASP70
|
4.8
|
29.6
|
1.0
|
|
O
|
A:GLY66
|
4.8
|
37.0
|
1.0
|
|
CZ
|
B:ARG220
|
4.8
|
54.3
|
1.0
|
|
O
|
B:GLU221
|
4.8
|
60.3
|
1.0
|
|
C5
|
B:UCI401
|
5.0
|
40.6
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 3 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:44.1
occ:1.00
|
F3
|
B:UCI401
|
0.0
|
44.1
|
1.0
|
|
C1
|
B:UCI401
|
1.3
|
44.9
|
1.0
|
|
F2
|
B:UCI401
|
2.1
|
48.0
|
1.0
|
|
F1
|
B:UCI401
|
2.1
|
43.2
|
1.0
|
|
O1
|
B:UCI401
|
2.2
|
43.3
|
1.0
|
|
N
|
A:THR67
|
3.1
|
36.4
|
1.0
|
|
CA
|
A:THR67
|
3.2
|
35.8
|
1.0
|
|
OD2
|
A:ASP70
|
3.3
|
29.6
|
1.0
|
|
C
|
A:GLY66
|
3.4
|
35.0
|
1.0
|
|
N
|
B:SER226
|
3.5
|
26.4
|
1.0
|
|
O
|
A:HOH226
|
3.5
|
30.2
|
1.0
|
|
C2
|
B:UCI401
|
3.5
|
39.5
|
1.0
|
|
O
|
A:GLY66
|
3.6
|
37.0
|
1.0
|
|
CA
|
B:GLY225
|
3.7
|
34.4
|
1.0
|
|
CG
|
A:ASP70
|
3.8
|
27.8
|
1.0
|
|
C
|
B:GLY225
|
3.8
|
30.7
|
1.0
|
|
CB
|
A:THR67
|
3.8
|
34.8
|
1.0
|
|
CB
|
B:SER226
|
4.2
|
23.9
|
1.0
|
|
CA
|
A:GLY66
|
4.2
|
34.1
|
1.0
|
|
NH2
|
A:ARG64
|
4.2
|
25.6
|
1.0
|
|
OD1
|
A:ASP70
|
4.3
|
28.7
|
1.0
|
|
CA
|
B:SER226
|
4.3
|
25.4
|
1.0
|
|
C3
|
B:UCI401
|
4.3
|
39.3
|
1.0
|
|
O
|
B:HOH507
|
4.3
|
44.8
|
1.0
|
|
OG1
|
A:THR67
|
4.4
|
37.6
|
1.0
|
|
C7
|
B:UCI401
|
4.4
|
41.9
|
1.0
|
|
O
|
A:ARG65
|
4.5
|
36.8
|
1.0
|
|
CB
|
A:ASP70
|
4.5
|
26.9
|
1.0
|
|
C
|
A:THR67
|
4.5
|
35.3
|
1.0
|
|
O
|
A:ARG64
|
4.5
|
31.4
|
1.0
|
|
OG
|
B:SER226
|
4.7
|
21.1
|
1.0
|
|
O
|
B:GLY225
|
4.7
|
28.4
|
1.0
|
|
N
|
B:GLY225
|
4.8
|
38.0
|
1.0
|
|
N
|
A:GLY66
|
4.8
|
34.1
|
1.0
|
|
CZ
|
A:ARG64
|
4.8
|
26.0
|
1.0
|
|
C
|
A:ARG65
|
4.9
|
37.7
|
1.0
|
|
O
|
A:THR67
|
5.0
|
33.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 4 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F401
b:47.6
occ:1.00
|
F1
|
D:UCI401
|
0.0
|
47.6
|
1.0
|
|
C1
|
D:UCI401
|
1.3
|
51.0
|
1.0
|
|
F3
|
D:UCI401
|
2.1
|
50.6
|
1.0
|
|
F2
|
D:UCI401
|
2.1
|
50.4
|
1.0
|
|
O1
|
D:UCI401
|
2.2
|
50.7
|
1.0
|
|
C2
|
D:UCI401
|
3.0
|
45.6
|
1.0
|
|
O
|
C:ARG64
|
3.2
|
29.6
|
1.0
|
|
C3
|
D:UCI401
|
3.2
|
47.3
|
1.0
|
|
O
|
C:ARG65
|
3.3
|
38.3
|
1.0
|
|
N
|
C:THR67
|
3.3
|
28.8
|
1.0
|
|
C
|
C:ARG64
|
3.5
|
32.3
|
1.0
|
|
CB
|
C:ARG64
|
3.7
|
30.1
|
1.0
|
|
CA
|
C:THR67
|
3.7
|
27.5
|
1.0
|
|
CB
|
C:THR67
|
3.7
|
25.6
|
1.0
|
|
C
|
C:ARG65
|
3.8
|
34.3
|
1.0
|
|
CA
|
C:ARG64
|
3.8
|
31.9
|
1.0
|
|
NH2
|
C:ARG64
|
3.9
|
23.9
|
1.0
|
|
C
|
C:GLY66
|
3.9
|
29.5
|
1.0
|
|
CZ
|
C:ARG64
|
4.1
|
25.1
|
1.0
|
|
N
|
C:ARG65
|
4.1
|
35.0
|
1.0
|
|
O
|
C:HOH217
|
4.2
|
22.4
|
1.0
|
|
C7
|
D:UCI401
|
4.2
|
45.4
|
1.0
|
|
N
|
C:GLY66
|
4.3
|
32.8
|
1.0
|
|
CA
|
C:GLY66
|
4.3
|
31.0
|
1.0
|
|
NH1
|
C:ARG64
|
4.4
|
25.7
|
1.0
|
|
NE
|
C:ARG64
|
4.5
|
25.9
|
1.0
|
|
C4
|
D:UCI401
|
4.5
|
47.3
|
1.0
|
|
OG1
|
C:THR67
|
4.5
|
22.3
|
1.0
|
|
CD
|
D:ARG220
|
4.6
|
49.9
|
1.0
|
|
O
|
C:GLY66
|
4.6
|
29.9
|
1.0
|
|
CA
|
C:ARG65
|
4.7
|
36.5
|
1.0
|
|
CG
|
C:ARG64
|
4.7
|
28.9
|
1.0
|
|
CG2
|
C:THR67
|
4.8
|
26.4
|
1.0
|
|
NH2
|
D:ARG220
|
4.8
|
57.7
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 5 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F401
b:50.4
occ:1.00
|
F2
|
D:UCI401
|
0.0
|
50.4
|
1.0
|
|
C1
|
D:UCI401
|
1.3
|
51.0
|
1.0
|
|
F1
|
D:UCI401
|
2.1
|
47.6
|
1.0
|
|
F3
|
D:UCI401
|
2.1
|
50.6
|
1.0
|
|
O1
|
D:UCI401
|
2.2
|
50.7
|
1.0
|
|
C2
|
D:UCI401
|
2.6
|
45.6
|
1.0
|
|
CB
|
D:ARG220
|
3.2
|
39.2
|
1.0
|
|
C7
|
D:UCI401
|
3.2
|
45.4
|
1.0
|
|
C3
|
D:UCI401
|
3.3
|
47.3
|
1.0
|
|
CD
|
D:ARG220
|
3.4
|
49.9
|
1.0
|
|
N
|
D:SER226
|
3.5
|
27.1
|
1.0
|
|
C
|
D:GLY225
|
3.6
|
31.3
|
1.0
|
|
O
|
C:ARG65
|
3.7
|
38.3
|
1.0
|
|
CG
|
D:ARG220
|
3.8
|
44.6
|
1.0
|
|
CA
|
D:SER226
|
3.8
|
25.1
|
1.0
|
|
CA
|
D:GLY225
|
4.0
|
36.0
|
1.0
|
|
CB
|
D:SER226
|
4.1
|
24.3
|
1.0
|
|
O
|
D:GLY225
|
4.1
|
28.7
|
1.0
|
|
C6
|
D:UCI401
|
4.3
|
47.3
|
1.0
|
|
C4
|
D:UCI401
|
4.4
|
47.3
|
1.0
|
|
CA
|
D:ARG220
|
4.5
|
38.7
|
1.0
|
|
C
|
C:GLY66
|
4.6
|
29.5
|
1.0
|
|
N
|
C:THR67
|
4.7
|
28.8
|
1.0
|
|
C
|
C:ARG65
|
4.7
|
34.3
|
1.0
|
|
OD2
|
C:ASP70
|
4.7
|
28.4
|
1.0
|
|
NE
|
D:ARG220
|
4.7
|
52.9
|
1.0
|
|
CA
|
C:GLY66
|
4.8
|
31.0
|
1.0
|
|
C5
|
D:UCI401
|
4.8
|
49.9
|
1.0
|
|
O
|
C:HOH217
|
4.8
|
22.4
|
1.0
|
|
NH2
|
D:ARG220
|
4.9
|
57.7
|
1.0
|
|
N
|
D:GLY225
|
4.9
|
37.8
|
1.0
|
|
NH2
|
C:ARG64
|
4.9
|
23.9
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 6 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F401
b:50.6
occ:1.00
|
F3
|
D:UCI401
|
0.0
|
50.6
|
1.0
|
|
C1
|
D:UCI401
|
1.3
|
51.0
|
1.0
|
|
F1
|
D:UCI401
|
2.1
|
47.6
|
1.0
|
|
F2
|
D:UCI401
|
2.1
|
50.4
|
1.0
|
|
O1
|
D:UCI401
|
2.2
|
50.7
|
1.0
|
|
OD2
|
C:ASP70
|
2.9
|
28.4
|
1.0
|
|
O
|
C:HOH217
|
3.0
|
22.4
|
1.0
|
|
N
|
D:SER226
|
3.3
|
27.1
|
1.0
|
|
C2
|
D:UCI401
|
3.5
|
45.6
|
1.0
|
|
CA
|
C:THR67
|
3.5
|
27.5
|
1.0
|
|
N
|
C:THR67
|
3.5
|
28.8
|
1.0
|
|
CG
|
C:ASP70
|
3.6
|
28.6
|
1.0
|
|
C
|
C:GLY66
|
3.7
|
29.5
|
1.0
|
|
CA
|
D:GLY225
|
3.8
|
36.0
|
1.0
|
|
C
|
D:GLY225
|
3.8
|
31.3
|
1.0
|
|
O
|
C:GLY66
|
3.8
|
29.9
|
1.0
|
|
CB
|
D:SER226
|
3.8
|
24.3
|
1.0
|
|
NH2
|
C:ARG64
|
4.0
|
23.9
|
1.0
|
|
CA
|
D:SER226
|
4.0
|
25.1
|
1.0
|
|
CB
|
C:THR67
|
4.0
|
25.6
|
1.0
|
|
OD1
|
C:ASP70
|
4.2
|
29.6
|
1.0
|
|
C7
|
D:UCI401
|
4.3
|
45.4
|
1.0
|
|
OG
|
D:SER226
|
4.3
|
22.4
|
1.0
|
|
OG1
|
C:THR67
|
4.4
|
22.3
|
1.0
|
|
C3
|
D:UCI401
|
4.4
|
47.3
|
1.0
|
|
CB
|
C:ASP70
|
4.4
|
29.4
|
1.0
|
|
CA
|
C:GLY66
|
4.5
|
31.0
|
1.0
|
|
O
|
C:ARG65
|
4.6
|
38.3
|
1.0
|
|
CZ
|
C:ARG64
|
4.7
|
25.1
|
1.0
|
|
O
|
D:GLY225
|
4.8
|
28.7
|
1.0
|
|
C
|
C:THR67
|
4.8
|
28.1
|
1.0
|
|
O
|
C:ARG64
|
4.9
|
29.6
|
1.0
|
|
N
|
D:GLY225
|
5.0
|
37.8
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 7 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F401
b:43.9
occ:1.00
|
F1
|
F:UCI401
|
0.0
|
43.9
|
1.0
|
|
C1
|
F:UCI401
|
1.3
|
43.7
|
1.0
|
|
F2
|
F:UCI401
|
2.1
|
41.4
|
1.0
|
|
F3
|
F:UCI401
|
2.1
|
46.0
|
1.0
|
|
O1
|
F:UCI401
|
2.2
|
46.5
|
1.0
|
|
C2
|
F:UCI401
|
2.9
|
45.7
|
1.0
|
|
C3
|
F:UCI401
|
2.9
|
44.5
|
1.0
|
|
O
|
E:ARG64
|
3.3
|
29.2
|
1.0
|
|
C
|
E:ARG64
|
3.3
|
34.4
|
1.0
|
|
O
|
E:ARG65
|
3.3
|
41.5
|
1.0
|
|
CB
|
E:ARG64
|
3.5
|
34.5
|
1.0
|
|
CA
|
E:ARG64
|
3.5
|
34.9
|
1.0
|
|
N
|
E:THR67
|
3.9
|
29.6
|
1.0
|
|
N
|
E:ARG65
|
3.9
|
37.5
|
1.0
|
|
C
|
E:ARG65
|
3.9
|
38.2
|
1.0
|
|
NH2
|
E:ARG64
|
4.0
|
27.8
|
1.0
|
|
CZ
|
E:ARG64
|
4.1
|
28.8
|
1.0
|
|
NH2
|
F:ARG220
|
4.1
|
58.0
|
1.0
|
|
C7
|
F:UCI401
|
4.1
|
44.0
|
1.0
|
|
CB
|
E:THR67
|
4.1
|
28.9
|
1.0
|
|
C4
|
F:UCI401
|
4.2
|
46.6
|
1.0
|
|
CD
|
F:ARG220
|
4.3
|
49.1
|
1.0
|
|
CA
|
E:THR67
|
4.3
|
30.2
|
1.0
|
|
NE
|
E:ARG64
|
4.3
|
29.8
|
1.0
|
|
O
|
E:HOH227
|
4.3
|
45.0
|
1.0
|
|
CG
|
E:ARG64
|
4.4
|
32.3
|
1.0
|
|
C
|
E:GLY66
|
4.4
|
30.4
|
1.0
|
|
O
|
E:HOH237
|
4.4
|
22.2
|
1.0
|
|
NH1
|
E:ARG64
|
4.5
|
31.0
|
1.0
|
|
N
|
E:GLY66
|
4.5
|
33.4
|
1.0
|
|
CA
|
E:ARG65
|
4.6
|
42.0
|
1.0
|
|
CA
|
E:GLY66
|
4.7
|
32.6
|
1.0
|
|
OG1
|
E:THR67
|
4.9
|
27.6
|
1.0
|
|
N
|
E:ARG64
|
5.0
|
35.8
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 8 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F401
b:41.4
occ:1.00
|
F2
|
F:UCI401
|
0.0
|
41.4
|
1.0
|
|
C1
|
F:UCI401
|
1.3
|
43.7
|
1.0
|
|
F3
|
F:UCI401
|
2.1
|
46.0
|
1.0
|
|
F1
|
F:UCI401
|
2.1
|
43.9
|
1.0
|
|
O1
|
F:UCI401
|
2.2
|
46.5
|
1.0
|
|
C2
|
F:UCI401
|
2.8
|
45.7
|
1.0
|
|
O
|
E:HOH227
|
2.9
|
45.0
|
1.0
|
|
CB
|
F:ARG220
|
3.2
|
42.4
|
1.0
|
|
CD
|
F:ARG220
|
3.3
|
49.1
|
1.0
|
|
O
|
E:ARG65
|
3.4
|
41.5
|
1.0
|
|
C7
|
F:UCI401
|
3.5
|
44.0
|
1.0
|
|
C3
|
F:UCI401
|
3.5
|
44.5
|
1.0
|
|
N
|
F:SER226
|
3.6
|
29.1
|
1.0
|
|
C
|
F:GLY225
|
3.7
|
32.0
|
1.0
|
|
CG
|
F:ARG220
|
3.8
|
45.2
|
1.0
|
|
CA
|
F:SER226
|
4.0
|
27.3
|
1.0
|
|
CA
|
F:GLY225
|
4.1
|
35.4
|
1.0
|
|
O
|
F:GLY225
|
4.1
|
29.1
|
1.0
|
|
CB
|
F:SER226
|
4.3
|
27.1
|
1.0
|
|
C
|
E:ARG65
|
4.4
|
38.2
|
1.0
|
|
NH2
|
F:ARG220
|
4.4
|
58.0
|
1.0
|
|
NE
|
F:ARG220
|
4.5
|
54.9
|
1.0
|
|
C
|
E:GLY66
|
4.5
|
30.4
|
1.0
|
|
C6
|
F:UCI401
|
4.5
|
44.9
|
1.0
|
|
N
|
E:THR67
|
4.5
|
29.6
|
1.0
|
|
CA
|
F:ARG220
|
4.6
|
39.0
|
1.0
|
|
C4
|
F:UCI401
|
4.6
|
46.6
|
1.0
|
|
CA
|
E:GLY66
|
4.6
|
32.6
|
1.0
|
|
OD2
|
E:ASP70
|
4.7
|
35.2
|
1.0
|
|
N
|
F:GLY225
|
4.9
|
39.8
|
1.0
|
|
CZ
|
F:ARG220
|
4.9
|
60.8
|
1.0
|
|
N
|
E:GLY66
|
4.9
|
33.4
|
1.0
|
|
O
|
E:ARG64
|
5.0
|
29.2
|
1.0
|
|
O
|
E:GLY66
|
5.0
|
29.6
|
1.0
|
|
C
|
E:ARG64
|
5.0
|
34.4
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 9 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F401
b:46.0
occ:1.00
|
F3
|
F:UCI401
|
0.0
|
46.0
|
1.0
|
|
C1
|
F:UCI401
|
1.3
|
43.7
|
1.0
|
|
F2
|
F:UCI401
|
2.1
|
41.4
|
1.0
|
|
F1
|
F:UCI401
|
2.1
|
43.9
|
1.0
|
|
O1
|
F:UCI401
|
2.2
|
46.5
|
1.0
|
|
O
|
E:HOH237
|
3.2
|
22.2
|
1.0
|
|
N
|
E:THR67
|
3.2
|
29.6
|
1.0
|
|
OD2
|
E:ASP70
|
3.2
|
35.2
|
1.0
|
|
CA
|
E:THR67
|
3.3
|
30.2
|
1.0
|
|
C
|
E:GLY66
|
3.5
|
30.4
|
1.0
|
|
C2
|
F:UCI401
|
3.5
|
45.7
|
1.0
|
|
N
|
F:SER226
|
3.6
|
29.1
|
1.0
|
|
CB
|
E:THR67
|
3.7
|
28.9
|
1.0
|
|
O
|
E:GLY66
|
3.8
|
29.6
|
1.0
|
|
CA
|
F:GLY225
|
4.0
|
35.4
|
1.0
|
|
NH2
|
E:ARG64
|
4.0
|
27.8
|
1.0
|
|
C
|
F:GLY225
|
4.1
|
32.0
|
1.0
|
|
O
|
E:ARG65
|
4.1
|
41.5
|
1.0
|
|
CG
|
E:ASP70
|
4.1
|
32.7
|
1.0
|
|
CB
|
F:SER226
|
4.2
|
27.1
|
1.0
|
|
O
|
E:HOH227
|
4.2
|
45.0
|
1.0
|
|
CA
|
E:GLY66
|
4.2
|
32.6
|
1.0
|
|
OG1
|
E:THR67
|
4.3
|
27.6
|
1.0
|
|
C3
|
F:UCI401
|
4.3
|
44.5
|
1.0
|
|
O
|
E:ARG64
|
4.3
|
29.2
|
1.0
|
|
CA
|
F:SER226
|
4.3
|
27.3
|
1.0
|
|
C7
|
F:UCI401
|
4.4
|
44.0
|
1.0
|
|
CZ
|
E:ARG64
|
4.6
|
28.8
|
1.0
|
|
C
|
E:ARG65
|
4.6
|
38.2
|
1.0
|
|
C
|
E:THR67
|
4.7
|
30.0
|
1.0
|
|
OG
|
F:SER226
|
4.7
|
27.2
|
1.0
|
|
N
|
E:GLY66
|
4.7
|
33.4
|
1.0
|
|
OD1
|
E:ASP70
|
4.8
|
31.6
|
1.0
|
|
CB
|
E:ASP70
|
4.8
|
30.1
|
1.0
|
|
C
|
E:ARG64
|
4.8
|
34.4
|
1.0
|
|
NH1
|
E:ARG64
|
4.9
|
31.0
|
1.0
|
|
O
|
F:GLY225
|
5.0
|
29.1
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 8eg5
Go back to
Fluorine Binding Sites List in 8eg5
Fluorine binding site 10 out
of 12 in the Hucaspase-6 in Complex with Inhibitor 3A
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Hucaspase-6 in Complex with Inhibitor 3A within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:F401
b:70.6
occ:1.00
|
F1
|
H:UCI401
|
0.0
|
70.6
|
1.0
|
|
C1
|
H:UCI401
|
1.3
|
63.2
|
1.0
|
|
F2
|
H:UCI401
|
2.1
|
66.6
|
1.0
|
|
F3
|
H:UCI401
|
2.1
|
56.3
|
1.0
|
|
O1
|
H:UCI401
|
2.2
|
62.1
|
1.0
|
|
C2
|
H:UCI401
|
2.7
|
58.8
|
1.0
|
|
C3
|
H:UCI401
|
2.9
|
60.1
|
1.0
|
|
O
|
G:ARG65
|
3.0
|
41.2
|
1.0
|
|
C
|
G:ARG64
|
3.5
|
38.7
|
1.0
|
|
O
|
G:ARG64
|
3.5
|
35.7
|
1.0
|
|
CD
|
H:ARG220
|
3.7
|
62.2
|
1.0
|
|
CA
|
G:ARG64
|
3.7
|
35.4
|
1.0
|
|
C
|
G:ARG65
|
3.8
|
42.9
|
1.0
|
|
C7
|
H:UCI401
|
3.9
|
57.7
|
1.0
|
|
CB
|
G:ARG64
|
3.9
|
34.3
|
1.0
|
|
N
|
G:ARG65
|
4.0
|
42.3
|
1.0
|
|
C4
|
H:UCI401
|
4.0
|
61.6
|
1.0
|
|
N
|
G:THR67
|
4.1
|
31.7
|
1.0
|
|
NE
|
H:ARG220
|
4.2
|
68.1
|
1.0
|
|
N
|
G:GLY66
|
4.5
|
38.0
|
1.0
|
|
C
|
G:GLY66
|
4.5
|
33.8
|
1.0
|
|
NH2
|
G:ARG64
|
4.5
|
30.0
|
1.0
|
|
CA
|
G:ARG65
|
4.6
|
47.0
|
1.0
|
|
CA
|
G:GLY66
|
4.6
|
36.7
|
1.0
|
|
CZ
|
G:ARG64
|
4.6
|
31.1
|
1.0
|
|
CA
|
G:THR67
|
4.6
|
32.6
|
1.0
|
|
CB
|
G:THR67
|
4.7
|
32.8
|
1.0
|
|
CB
|
H:ARG220
|
4.7
|
51.4
|
1.0
|
|
CG
|
H:ARG220
|
4.7
|
56.2
|
1.0
|
|
CG
|
G:ARG64
|
4.8
|
33.7
|
1.0
|
|
NE
|
G:ARG64
|
4.8
|
30.1
|
1.0
|
|
C6
|
H:UCI401
|
4.8
|
59.9
|
1.0
|
|
C5
|
H:UCI401
|
4.9
|
62.1
|
1.0
|
|
Reference:
K.S.Van Horn,
D.Wang,
D.Medina-Cleghorn,
P.S.Lee,
C.Bryant,
C.Altobelli,
P.Jaishankar,
K.K.Leung,
R.A.Ng,
A.J.Ambrose,
Y.Tang,
M.R.Arkin,
A.R.Renslo.
Engaging A Non-Catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37104712
DOI: 10.1021/JACS.2C12240
Page generated: Fri Aug 2 18:06:38 2024
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