Fluorine in PDB 6wnk: Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Enzymatic activity of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
All present enzymatic activity of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome:
3.4.25.1;
Protein crystallography data
The structure of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome, PDB code: 6wnk
was solved by
H.C.Hsu,
H.Li,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
87.59 /
2.28
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
155.635,
115.949,
208.113,
90,
91.58,
90
|
R / Rfree (%)
|
20 /
23.8
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
14;
Binding sites:
The binding sites of Fluorine atom in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
(pdb code 6wnk). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 14 binding sites of Fluorine where determined in the
Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome, PDB code: 6wnk:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 1 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:F301
b:38.7
occ:1.00
|
F27
|
H:U5Y301
|
0.0
|
38.7
|
1.0
|
C26
|
H:U5Y301
|
1.4
|
28.0
|
1.0
|
C25
|
H:U5Y301
|
2.4
|
26.2
|
1.0
|
C28
|
H:U5Y301
|
2.4
|
27.2
|
1.0
|
C24
|
H:U5Y301
|
2.8
|
27.8
|
1.0
|
CB
|
H:SER20
|
3.2
|
23.6
|
1.0
|
N23
|
H:U5Y301
|
3.2
|
32.2
|
1.0
|
CB
|
H:ALA49
|
3.2
|
26.1
|
1.0
|
C11
|
H:U5Y301
|
3.6
|
30.7
|
1.0
|
C31
|
H:U5Y301
|
3.6
|
28.1
|
1.0
|
C29
|
H:U5Y301
|
3.6
|
29.7
|
1.0
|
C12
|
H:U5Y301
|
3.7
|
34.1
|
1.0
|
C22
|
H:U5Y301
|
3.7
|
31.9
|
1.0
|
O32
|
H:U5Y301
|
3.8
|
25.8
|
1.0
|
CG1
|
H:VAL31
|
3.8
|
27.8
|
1.0
|
CA
|
H:ALA49
|
4.1
|
30.2
|
1.0
|
CA
|
H:SER20
|
4.1
|
28.0
|
1.0
|
C30
|
H:U5Y301
|
4.1
|
26.9
|
1.0
|
CG2
|
H:VAL31
|
4.2
|
27.5
|
1.0
|
OG
|
H:SER20
|
4.3
|
33.8
|
1.0
|
C10
|
H:U5Y301
|
4.3
|
31.4
|
1.0
|
C13
|
H:U5Y301
|
4.3
|
33.5
|
1.0
|
CB
|
H:VAL31
|
4.5
|
28.9
|
1.0
|
O
|
H:ARG19
|
4.6
|
29.7
|
1.0
|
C21
|
H:U5Y301
|
4.8
|
25.3
|
1.0
|
N
|
H:SER20
|
4.8
|
30.8
|
1.0
|
N
|
H:ALA49
|
4.9
|
25.9
|
1.0
|
C09
|
H:U5Y301
|
4.9
|
32.3
|
1.0
|
CE
|
H:LYS33
|
4.9
|
25.4
|
1.0
|
N20
|
H:U5Y301
|
4.9
|
25.6
|
1.0
|
C14
|
H:U5Y301
|
4.9
|
33.5
|
1.0
|
|
Fluorine binding site 2 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 2 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F301
b:32.0
occ:1.00
|
F27
|
I:U5Y301
|
0.0
|
32.0
|
1.0
|
C26
|
I:U5Y301
|
1.4
|
30.6
|
1.0
|
C25
|
I:U5Y301
|
2.4
|
29.7
|
1.0
|
C28
|
I:U5Y301
|
2.4
|
30.3
|
1.0
|
C24
|
I:U5Y301
|
2.8
|
26.6
|
1.0
|
CB
|
I:SER20
|
3.2
|
28.1
|
1.0
|
N23
|
I:U5Y301
|
3.3
|
31.6
|
1.0
|
CB
|
I:ALA49
|
3.3
|
32.3
|
1.0
|
C31
|
I:U5Y301
|
3.6
|
27.5
|
1.0
|
C11
|
I:U5Y301
|
3.6
|
30.8
|
1.0
|
C29
|
I:U5Y301
|
3.6
|
29.4
|
1.0
|
C12
|
I:U5Y301
|
3.7
|
36.9
|
1.0
|
CG1
|
I:VAL31
|
3.8
|
27.2
|
1.0
|
C22
|
I:U5Y301
|
3.8
|
28.2
|
1.0
|
O32
|
I:U5Y301
|
3.9
|
31.1
|
1.0
|
CA
|
I:ALA49
|
4.1
|
33.0
|
1.0
|
CA
|
I:SER20
|
4.1
|
28.1
|
1.0
|
C30
|
I:U5Y301
|
4.1
|
24.9
|
1.0
|
CG2
|
I:VAL31
|
4.2
|
22.9
|
1.0
|
OG
|
I:SER20
|
4.3
|
34.6
|
1.0
|
C10
|
I:U5Y301
|
4.3
|
29.4
|
1.0
|
C13
|
I:U5Y301
|
4.3
|
34.9
|
1.0
|
O
|
I:ARG19
|
4.4
|
26.5
|
1.0
|
CB
|
I:VAL31
|
4.5
|
31.8
|
1.0
|
N
|
I:SER20
|
4.8
|
29.4
|
1.0
|
CE
|
I:LYS33
|
4.8
|
27.0
|
1.0
|
N
|
I:ALA49
|
4.9
|
31.1
|
1.0
|
C21
|
I:U5Y301
|
4.9
|
31.6
|
1.0
|
C09
|
I:U5Y301
|
4.9
|
34.4
|
1.0
|
C14
|
I:U5Y301
|
4.9
|
35.8
|
1.0
|
N20
|
I:U5Y301
|
4.9
|
26.4
|
1.0
|
C
|
I:ARG19
|
5.0
|
28.0
|
1.0
|
|
Fluorine binding site 3 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 3 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:F301
b:39.0
occ:1.00
|
F27
|
J:U5Y301
|
0.0
|
39.0
|
1.0
|
C26
|
J:U5Y301
|
1.4
|
32.9
|
1.0
|
C25
|
J:U5Y301
|
2.4
|
34.1
|
1.0
|
C28
|
J:U5Y301
|
2.4
|
32.5
|
1.0
|
C24
|
J:U5Y301
|
2.8
|
38.7
|
1.0
|
N23
|
J:U5Y301
|
3.2
|
37.9
|
1.0
|
CB
|
J:ALA49
|
3.2
|
35.7
|
1.0
|
CB
|
J:SER20
|
3.5
|
34.2
|
1.0
|
C31
|
J:U5Y301
|
3.6
|
28.7
|
1.0
|
C29
|
J:U5Y301
|
3.6
|
27.8
|
1.0
|
C12
|
J:U5Y301
|
3.7
|
37.8
|
1.0
|
CG1
|
J:VAL31
|
3.8
|
34.3
|
1.0
|
C11
|
J:U5Y301
|
3.8
|
35.4
|
1.0
|
C22
|
J:U5Y301
|
3.8
|
34.0
|
1.0
|
CA
|
J:ALA49
|
4.0
|
35.3
|
1.0
|
O32
|
J:U5Y301
|
4.0
|
33.2
|
1.0
|
C30
|
J:U5Y301
|
4.1
|
27.1
|
1.0
|
C13
|
J:U5Y301
|
4.3
|
31.1
|
1.0
|
CG2
|
J:VAL31
|
4.3
|
33.2
|
1.0
|
CA
|
J:SER20
|
4.4
|
33.4
|
1.0
|
C10
|
J:U5Y301
|
4.5
|
36.5
|
1.0
|
OG
|
J:SER20
|
4.5
|
38.3
|
1.0
|
CB
|
J:VAL31
|
4.5
|
41.0
|
1.0
|
O
|
J:ARG19
|
4.6
|
35.7
|
1.0
|
N
|
J:ALA49
|
4.8
|
32.5
|
1.0
|
C21
|
J:U5Y301
|
4.8
|
37.3
|
1.0
|
C14
|
J:U5Y301
|
4.9
|
33.0
|
1.0
|
CE
|
J:LYS33
|
4.9
|
29.2
|
1.0
|
C09
|
J:U5Y301
|
4.9
|
35.7
|
1.0
|
N20
|
J:U5Y301
|
5.0
|
35.0
|
1.0
|
|
Fluorine binding site 4 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 4 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:F301
b:45.7
occ:1.00
|
F27
|
K:U5Y301
|
0.0
|
45.7
|
1.0
|
C26
|
K:U5Y301
|
1.4
|
40.4
|
1.0
|
C25
|
K:U5Y301
|
2.4
|
32.0
|
1.0
|
C28
|
K:U5Y301
|
2.4
|
37.9
|
1.0
|
C24
|
K:U5Y301
|
2.8
|
38.3
|
1.0
|
CB
|
K:SER20
|
3.2
|
41.4
|
1.0
|
N23
|
K:U5Y301
|
3.2
|
36.5
|
1.0
|
CB
|
K:ALA49
|
3.3
|
38.9
|
1.0
|
O32
|
K:U5Y301
|
3.4
|
35.3
|
1.0
|
C22
|
K:U5Y301
|
3.5
|
34.6
|
1.0
|
C12
|
K:U5Y301
|
3.6
|
36.6
|
1.0
|
C31
|
K:U5Y301
|
3.6
|
31.2
|
1.0
|
C29
|
K:U5Y301
|
3.7
|
36.1
|
1.0
|
C11
|
K:U5Y301
|
3.7
|
39.0
|
1.0
|
CG1
|
K:VAL31
|
3.9
|
37.5
|
1.0
|
CA
|
K:SER20
|
4.1
|
38.3
|
1.0
|
CA
|
K:ALA49
|
4.1
|
39.9
|
1.0
|
C30
|
K:U5Y301
|
4.1
|
37.1
|
1.0
|
C13
|
K:U5Y301
|
4.2
|
33.2
|
1.0
|
OG
|
K:SER20
|
4.2
|
38.5
|
1.0
|
CG2
|
K:VAL31
|
4.2
|
40.7
|
1.0
|
C10
|
K:U5Y301
|
4.4
|
39.1
|
1.0
|
O
|
K:ARG19
|
4.5
|
36.1
|
1.0
|
CB
|
K:VAL31
|
4.5
|
42.4
|
1.0
|
C21
|
K:U5Y301
|
4.6
|
37.2
|
1.0
|
N20
|
K:U5Y301
|
4.7
|
30.2
|
1.0
|
CE
|
K:LYS33
|
4.7
|
31.3
|
1.0
|
C14
|
K:U5Y301
|
4.8
|
36.6
|
1.0
|
N
|
K:ALA49
|
4.9
|
35.4
|
1.0
|
C09
|
K:U5Y301
|
4.9
|
39.8
|
1.0
|
N
|
K:SER20
|
4.9
|
38.5
|
1.0
|
C05
|
K:U5Y301
|
5.0
|
34.3
|
1.0
|
|
Fluorine binding site 5 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 5 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
L:F301
b:48.5
occ:1.00
|
F27
|
L:U5Y301
|
0.0
|
48.5
|
1.0
|
C26
|
L:U5Y301
|
1.4
|
29.2
|
1.0
|
C28
|
L:U5Y301
|
2.4
|
31.4
|
1.0
|
C25
|
L:U5Y301
|
2.4
|
29.3
|
1.0
|
C24
|
L:U5Y301
|
2.8
|
34.2
|
1.0
|
CB
|
L:ALA49
|
3.2
|
32.8
|
1.0
|
CB
|
L:SER20
|
3.3
|
36.8
|
1.0
|
N23
|
L:U5Y301
|
3.3
|
40.5
|
1.0
|
C12
|
L:U5Y301
|
3.6
|
36.8
|
1.0
|
C13
|
L:U5Y301
|
3.6
|
41.1
|
1.0
|
C29
|
L:U5Y301
|
3.6
|
34.1
|
1.0
|
C31
|
L:U5Y301
|
3.6
|
33.0
|
1.0
|
CG1
|
L:VAL31
|
3.7
|
35.3
|
1.0
|
C22
|
L:U5Y301
|
3.8
|
35.4
|
1.0
|
O32
|
L:U5Y301
|
3.9
|
35.4
|
1.0
|
CA
|
L:ALA49
|
4.0
|
38.5
|
1.0
|
C30
|
L:U5Y301
|
4.1
|
32.5
|
1.0
|
CG2
|
L:VAL31
|
4.2
|
33.9
|
1.0
|
CA
|
L:SER20
|
4.2
|
38.0
|
1.0
|
OG
|
L:SER20
|
4.3
|
39.6
|
1.0
|
C11
|
L:U5Y301
|
4.4
|
37.5
|
1.0
|
C14
|
L:U5Y301
|
4.4
|
42.4
|
1.0
|
CB
|
L:VAL31
|
4.4
|
42.5
|
1.0
|
O
|
L:ARG19
|
4.6
|
31.5
|
1.0
|
CE
|
L:LYS33
|
4.6
|
30.4
|
1.0
|
N
|
L:ALA49
|
4.8
|
34.6
|
1.0
|
C21
|
L:U5Y301
|
4.9
|
39.4
|
1.0
|
N
|
L:SER20
|
4.9
|
29.9
|
1.0
|
N20
|
L:U5Y301
|
4.9
|
33.7
|
1.0
|
C10
|
L:U5Y301
|
5.0
|
38.7
|
1.0
|
C09
|
L:U5Y301
|
5.0
|
43.6
|
1.0
|
|
Fluorine binding site 6 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 6 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
M:F301
b:45.7
occ:1.00
|
F27
|
M:U5Y301
|
0.0
|
45.7
|
1.0
|
C26
|
M:U5Y301
|
1.4
|
33.2
|
1.0
|
C25
|
M:U5Y301
|
2.4
|
35.0
|
1.0
|
C28
|
M:U5Y301
|
2.4
|
34.5
|
1.0
|
C24
|
M:U5Y301
|
2.8
|
39.9
|
1.0
|
CB
|
M:ALA49
|
3.3
|
37.8
|
1.0
|
N23
|
M:U5Y301
|
3.3
|
34.9
|
1.0
|
CB
|
M:SER20
|
3.3
|
32.0
|
1.0
|
CG1
|
M:VAL31
|
3.6
|
35.6
|
1.0
|
C31
|
M:U5Y301
|
3.6
|
34.6
|
1.0
|
C29
|
M:U5Y301
|
3.7
|
36.7
|
1.0
|
C22
|
M:U5Y301
|
3.7
|
37.0
|
1.0
|
O32
|
M:U5Y301
|
3.8
|
33.0
|
1.0
|
C13
|
M:U5Y301
|
3.8
|
38.6
|
1.0
|
C12
|
M:U5Y301
|
3.8
|
38.5
|
1.0
|
CA
|
M:ALA49
|
4.1
|
36.8
|
1.0
|
C30
|
M:U5Y301
|
4.1
|
40.2
|
1.0
|
CA
|
M:SER20
|
4.2
|
39.0
|
1.0
|
CG2
|
M:VAL31
|
4.2
|
34.1
|
1.0
|
CB
|
M:VAL31
|
4.4
|
43.0
|
1.0
|
C14
|
M:U5Y301
|
4.5
|
37.1
|
1.0
|
OG
|
M:SER20
|
4.5
|
41.5
|
1.0
|
C11
|
M:U5Y301
|
4.5
|
40.4
|
1.0
|
O
|
M:ARG19
|
4.5
|
38.7
|
1.0
|
CE
|
M:LYS33
|
4.8
|
29.6
|
1.0
|
C21
|
M:U5Y301
|
4.8
|
37.5
|
1.0
|
N
|
M:ALA49
|
4.9
|
33.3
|
1.0
|
N20
|
M:U5Y301
|
4.9
|
32.8
|
1.0
|
N
|
M:SER20
|
4.9
|
39.7
|
1.0
|
|
Fluorine binding site 7 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 7 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
N:F301
b:43.3
occ:1.00
|
F27
|
N:U5Y301
|
0.0
|
43.3
|
1.0
|
C26
|
N:U5Y301
|
1.4
|
35.1
|
1.0
|
C28
|
N:U5Y301
|
2.4
|
27.7
|
1.0
|
C25
|
N:U5Y301
|
2.4
|
35.6
|
1.0
|
C24
|
N:U5Y301
|
2.8
|
36.3
|
1.0
|
CB
|
N:ALA49
|
3.3
|
33.4
|
1.0
|
N23
|
N:U5Y301
|
3.3
|
41.4
|
1.0
|
C12
|
N:U5Y301
|
3.5
|
36.6
|
1.0
|
C11
|
N:U5Y301
|
3.6
|
40.5
|
1.0
|
CG1
|
N:VAL31
|
3.6
|
38.0
|
1.0
|
C29
|
N:U5Y301
|
3.6
|
37.6
|
1.0
|
C31
|
N:U5Y301
|
3.6
|
31.5
|
1.0
|
CB
|
N:SER20
|
3.7
|
37.2
|
1.0
|
OG
|
N:SER20
|
4.0
|
49.0
|
1.0
|
C22
|
N:U5Y301
|
4.0
|
33.7
|
1.0
|
CA
|
N:ALA49
|
4.0
|
33.1
|
1.0
|
CG2
|
N:VAL31
|
4.1
|
39.4
|
1.0
|
O32
|
N:U5Y301
|
4.1
|
31.7
|
1.0
|
C13
|
N:U5Y301
|
4.1
|
36.4
|
1.0
|
C30
|
N:U5Y301
|
4.1
|
35.6
|
1.0
|
CA
|
N:SER20
|
4.3
|
36.1
|
1.0
|
C10
|
N:U5Y301
|
4.3
|
32.7
|
1.0
|
CB
|
N:VAL31
|
4.4
|
37.8
|
1.0
|
O
|
N:ARG19
|
4.7
|
36.6
|
1.0
|
C14
|
N:U5Y301
|
4.8
|
31.7
|
1.0
|
CE
|
N:LYS33
|
4.8
|
31.1
|
1.0
|
C09
|
N:U5Y301
|
4.9
|
38.8
|
1.0
|
N
|
N:ALA49
|
4.9
|
31.9
|
1.0
|
|
Fluorine binding site 8 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 8 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
V:F301
b:38.0
occ:1.00
|
F27
|
V:U5Y301
|
0.0
|
38.0
|
1.0
|
C26
|
V:U5Y301
|
1.4
|
34.4
|
1.0
|
C28
|
V:U5Y301
|
2.4
|
29.5
|
1.0
|
C25
|
V:U5Y301
|
2.4
|
33.2
|
1.0
|
C24
|
V:U5Y301
|
2.8
|
30.1
|
1.0
|
CB
|
V:ALA49
|
3.3
|
30.0
|
1.0
|
N23
|
V:U5Y301
|
3.3
|
32.2
|
1.0
|
CB
|
V:SER20
|
3.3
|
39.4
|
1.0
|
C11
|
V:U5Y301
|
3.6
|
34.3
|
1.0
|
C12
|
V:U5Y301
|
3.6
|
32.2
|
1.0
|
C29
|
V:U5Y301
|
3.6
|
35.2
|
1.0
|
C31
|
V:U5Y301
|
3.7
|
31.4
|
1.0
|
CG1
|
V:VAL31
|
3.8
|
31.8
|
1.0
|
C22
|
V:U5Y301
|
3.8
|
34.4
|
1.0
|
O32
|
V:U5Y301
|
3.9
|
37.1
|
1.0
|
CG2
|
V:VAL31
|
4.0
|
36.5
|
1.0
|
CA
|
V:ALA49
|
4.1
|
29.2
|
1.0
|
CA
|
V:SER20
|
4.1
|
36.4
|
1.0
|
C30
|
V:U5Y301
|
4.1
|
34.5
|
1.0
|
C10
|
V:U5Y301
|
4.3
|
31.0
|
1.0
|
C13
|
V:U5Y301
|
4.3
|
34.1
|
1.0
|
OG
|
V:SER20
|
4.4
|
34.4
|
1.0
|
CB
|
V:VAL31
|
4.4
|
40.6
|
1.0
|
O
|
V:ARG19
|
4.4
|
34.4
|
1.0
|
N
|
V:SER20
|
4.8
|
34.9
|
1.0
|
CE
|
V:LYS33
|
4.8
|
27.3
|
1.0
|
C21
|
V:U5Y301
|
4.9
|
38.9
|
1.0
|
C09
|
V:U5Y301
|
4.9
|
34.0
|
1.0
|
C14
|
V:U5Y301
|
4.9
|
34.6
|
1.0
|
N
|
V:ALA49
|
4.9
|
24.6
|
1.0
|
N20
|
V:U5Y301
|
5.0
|
29.5
|
1.0
|
|
Fluorine binding site 9 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 9 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
W:F302
b:39.0
occ:1.00
|
F27
|
W:U5Y302
|
0.0
|
39.0
|
1.0
|
C26
|
W:U5Y302
|
1.4
|
29.9
|
1.0
|
C25
|
W:U5Y302
|
2.4
|
31.6
|
1.0
|
C28
|
W:U5Y302
|
2.4
|
32.3
|
1.0
|
C24
|
W:U5Y302
|
2.8
|
33.8
|
1.0
|
N23
|
W:U5Y302
|
3.2
|
31.7
|
1.0
|
CB
|
W:SER20
|
3.2
|
32.0
|
1.0
|
CB
|
W:ALA49
|
3.3
|
29.6
|
1.0
|
C12
|
W:U5Y302
|
3.6
|
30.2
|
1.0
|
C13
|
W:U5Y302
|
3.6
|
34.3
|
1.0
|
C31
|
W:U5Y302
|
3.6
|
30.1
|
1.0
|
C29
|
W:U5Y302
|
3.7
|
31.7
|
1.0
|
C22
|
W:U5Y302
|
3.7
|
32.1
|
1.0
|
CG1
|
W:VAL31
|
3.8
|
32.1
|
1.0
|
O32
|
W:U5Y302
|
3.8
|
29.1
|
1.0
|
CA
|
W:ALA49
|
4.0
|
29.7
|
1.0
|
CA
|
W:SER20
|
4.1
|
31.7
|
1.0
|
C30
|
W:U5Y302
|
4.1
|
29.1
|
1.0
|
CG2
|
W:VAL31
|
4.2
|
31.2
|
1.0
|
C11
|
W:U5Y302
|
4.3
|
32.0
|
1.0
|
C14
|
W:U5Y302
|
4.3
|
29.9
|
1.0
|
OG
|
W:SER20
|
4.3
|
34.5
|
1.0
|
O
|
W:ARG19
|
4.5
|
35.2
|
1.0
|
CB
|
W:VAL31
|
4.5
|
32.3
|
1.0
|
C21
|
W:U5Y302
|
4.8
|
34.8
|
1.0
|
N
|
W:ALA49
|
4.8
|
27.5
|
1.0
|
N20
|
W:U5Y302
|
4.8
|
32.1
|
1.0
|
CE
|
W:LYS33
|
4.8
|
27.6
|
1.0
|
N
|
W:SER20
|
4.8
|
34.1
|
1.0
|
C10
|
W:U5Y302
|
4.9
|
32.4
|
1.0
|
C09
|
W:U5Y302
|
4.9
|
32.4
|
1.0
|
C05
|
W:U5Y302
|
4.9
|
30.4
|
1.0
|
|
Fluorine binding site 10 out
of 14 in 6wnk
Go back to
Fluorine Binding Sites List in 6wnk
Fluorine binding site 10 out
of 14 in the Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Macrocyclic Peptides TDI5575 That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
X:F302
b:32.0
occ:1.00
|
F27
|
X:U5Y302
|
0.0
|
32.0
|
1.0
|
C26
|
X:U5Y302
|
1.4
|
26.6
|
1.0
|
C25
|
X:U5Y302
|
2.4
|
24.2
|
1.0
|
C28
|
X:U5Y302
|
2.4
|
26.6
|
1.0
|
C24
|
X:U5Y302
|
2.8
|
22.4
|
1.0
|
CB
|
X:SER20
|
3.2
|
23.7
|
1.0
|
N23
|
X:U5Y302
|
3.2
|
31.6
|
1.0
|
CB
|
X:ALA49
|
3.3
|
30.6
|
1.0
|
C11
|
X:U5Y302
|
3.6
|
25.8
|
1.0
|
C31
|
X:U5Y302
|
3.6
|
25.3
|
1.0
|
C29
|
X:U5Y302
|
3.7
|
28.5
|
1.0
|
C12
|
X:U5Y302
|
3.7
|
27.3
|
1.0
|
C22
|
X:U5Y302
|
3.7
|
30.6
|
1.0
|
O32
|
X:U5Y302
|
3.8
|
29.9
|
1.0
|
CG1
|
X:VAL31
|
3.9
|
23.8
|
1.0
|
CA
|
X:ALA49
|
4.1
|
27.3
|
1.0
|
CA
|
X:SER20
|
4.1
|
32.3
|
1.0
|
CG2
|
X:VAL31
|
4.1
|
27.3
|
1.0
|
C30
|
X:U5Y302
|
4.1
|
28.1
|
1.0
|
C10
|
X:U5Y302
|
4.3
|
27.6
|
1.0
|
OG
|
X:SER20
|
4.3
|
35.0
|
1.0
|
C13
|
X:U5Y302
|
4.3
|
25.5
|
1.0
|
CB
|
X:VAL31
|
4.5
|
30.3
|
1.0
|
O
|
X:ARG19
|
4.5
|
28.1
|
1.0
|
C21
|
X:U5Y302
|
4.8
|
29.6
|
1.0
|
N
|
X:ALA49
|
4.8
|
26.2
|
1.0
|
C09
|
X:U5Y302
|
4.8
|
23.4
|
1.0
|
N20
|
X:U5Y302
|
4.8
|
26.9
|
1.0
|
N
|
X:SER20
|
4.8
|
29.5
|
1.0
|
C14
|
X:U5Y302
|
4.9
|
27.4
|
1.0
|
CE
|
X:LYS33
|
4.9
|
25.6
|
1.0
|
C05
|
X:U5Y302
|
5.0
|
26.7
|
1.0
|
|
Reference:
H.Zhang,
H.C.Hsu,
R.Hara,
H.Li,
G.Lin.
Macrocyclic Peptides That Selectively Inhibit the Mycobacterium Tuberculosis Proteasome J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00296
Page generated: Fri Aug 2 03:49:49 2024
|