Fluorine in PDB 6jme: Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
Enzymatic activity of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
All present enzymatic activity of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946:
1.3.5.2;
Protein crystallography data
The structure of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946, PDB code: 6jme
was solved by
Y.Yu,
Q.Chen,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
41.02 /
1.80
|
Space group
|
P 32 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.605,
90.605,
123.057,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
14.8 /
17
|
Other elements in 6jme:
The structure of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
(pdb code 6jme). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Human Dhodh in Complex with Inhibitor 0946, PDB code: 6jme:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6jme
Go back to
Fluorine Binding Sites List in 6jme
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F409
b:38.4
occ:0.50
|
F1
|
A:BVU409
|
0.0
|
38.4
|
0.5
|
F1
|
A:BVU409
|
0.2
|
38.6
|
0.5
|
C2
|
A:BVU409
|
1.3
|
40.2
|
0.5
|
C2
|
A:BVU409
|
1.3
|
40.2
|
0.5
|
C8
|
A:BVU409
|
2.3
|
37.0
|
0.5
|
C8
|
A:BVU409
|
2.3
|
36.9
|
0.5
|
C3
|
A:BVU409
|
2.3
|
36.4
|
0.5
|
C3
|
A:BVU409
|
2.4
|
36.4
|
0.5
|
H031
|
A:BVU409
|
2.5
|
43.7
|
0.5
|
H031
|
A:BVU409
|
2.6
|
43.7
|
0.5
|
H151
|
A:BVU409
|
2.7
|
48.8
|
0.5
|
HD13
|
A:LEU46
|
2.7
|
74.3
|
1.0
|
HD22
|
A:LEU58
|
2.7
|
71.3
|
1.0
|
C9
|
A:BVU409
|
2.7
|
35.5
|
0.5
|
C9
|
A:BVU409
|
2.8
|
35.4
|
0.5
|
F11
|
A:BVU409
|
2.8
|
34.3
|
0.5
|
C15
|
A:BVU409
|
2.9
|
40.6
|
0.5
|
C10
|
A:BVU409
|
3.0
|
40.8
|
0.5
|
HD11
|
A:LEU46
|
3.2
|
74.3
|
1.0
|
HD23
|
A:LEU58
|
3.3
|
71.3
|
1.0
|
CD1
|
A:LEU46
|
3.3
|
61.9
|
1.0
|
CD2
|
A:LEU58
|
3.3
|
59.5
|
1.0
|
C6
|
A:BVU409
|
3.5
|
34.2
|
0.5
|
HD21
|
A:LEU58
|
3.6
|
71.3
|
1.0
|
C6
|
A:BVU409
|
3.6
|
34.2
|
0.5
|
HB2
|
A:ALA59
|
3.6
|
24.2
|
1.0
|
HA
|
A:ALA59
|
3.6
|
22.0
|
1.0
|
C4
|
A:BVU409
|
3.6
|
37.4
|
0.5
|
C4
|
A:BVU409
|
3.6
|
37.4
|
0.5
|
HD12
|
A:LEU46
|
3.7
|
74.3
|
1.0
|
C10
|
A:BVU409
|
3.9
|
35.4
|
0.5
|
C15
|
A:BVU409
|
3.9
|
35.7
|
0.5
|
C5
|
A:BVU409
|
4.0
|
35.0
|
0.5
|
C5
|
A:BVU409
|
4.0
|
35.0
|
0.5
|
C14
|
A:BVU409
|
4.1
|
39.5
|
0.5
|
HE1
|
A:MET43
|
4.2
|
40.2
|
1.0
|
HD2
|
A:PHE62
|
4.2
|
75.9
|
1.0
|
C12
|
A:BVU409
|
4.2
|
39.7
|
0.5
|
CA
|
A:ALA59
|
4.2
|
18.3
|
1.0
|
CB
|
A:ALA59
|
4.3
|
20.1
|
1.0
|
H151
|
A:BVU409
|
4.3
|
42.8
|
0.5
|
F11
|
A:BVU409
|
4.4
|
34.0
|
0.5
|
N
|
A:ALA59
|
4.4
|
19.5
|
1.0
|
HD22
|
A:LEU46
|
4.5
|
91.0
|
1.0
|
HB1
|
A:ALA59
|
4.5
|
24.2
|
1.0
|
HB3
|
A:LEU58
|
4.5
|
31.4
|
1.0
|
H
|
A:ALA59
|
4.5
|
23.4
|
1.0
|
F7
|
A:BVU409
|
4.6
|
31.7
|
0.5
|
F7
|
A:BVU409
|
4.6
|
31.7
|
0.5
|
CG
|
A:LEU46
|
4.7
|
74.1
|
1.0
|
CD2
|
A:PHE62
|
4.7
|
63.2
|
1.0
|
H141
|
A:BVU409
|
4.7
|
47.5
|
0.5
|
CG
|
A:LEU58
|
4.7
|
45.9
|
1.0
|
HD21
|
A:LEU46
|
4.8
|
91.0
|
1.0
|
H121
|
A:BVU409
|
4.8
|
47.6
|
0.5
|
O
|
A:ALA55
|
4.8
|
20.9
|
1.0
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
C12
|
A:BVU409
|
4.8
|
41.5
|
0.5
|
HE2
|
A:PHE62
|
4.8
|
84.5
|
1.0
|
C14
|
A:BVU409
|
4.8
|
41.3
|
0.5
|
CD2
|
A:LEU46
|
4.9
|
75.9
|
1.0
|
HB3
|
A:LEU46
|
4.9
|
59.7
|
1.0
|
C13
|
A:BVU409
|
4.9
|
41.4
|
0.5
|
C
|
A:LEU58
|
5.0
|
21.1
|
1.0
|
HB2
|
A:PHE62
|
5.0
|
29.2
|
1.0
|
C13
|
A:BVU409
|
5.0
|
41.5
|
0.5
|
|
Fluorine binding site 2 out
of 6 in 6jme
Go back to
Fluorine Binding Sites List in 6jme
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F409
b:38.6
occ:0.50
|
F1
|
A:BVU409
|
0.0
|
38.6
|
0.5
|
F1
|
A:BVU409
|
0.2
|
38.4
|
0.5
|
C2
|
A:BVU409
|
1.3
|
40.2
|
0.5
|
C2
|
A:BVU409
|
1.3
|
40.2
|
0.5
|
C3
|
A:BVU409
|
2.3
|
36.4
|
0.5
|
C8
|
A:BVU409
|
2.3
|
37.0
|
0.5
|
C3
|
A:BVU409
|
2.3
|
36.4
|
0.5
|
C8
|
A:BVU409
|
2.4
|
36.9
|
0.5
|
H031
|
A:BVU409
|
2.5
|
43.7
|
0.5
|
H031
|
A:BVU409
|
2.5
|
43.7
|
0.5
|
HD13
|
A:LEU46
|
2.5
|
74.3
|
1.0
|
H151
|
A:BVU409
|
2.7
|
48.8
|
0.5
|
HD22
|
A:LEU58
|
2.8
|
71.3
|
1.0
|
F11
|
A:BVU409
|
2.8
|
34.3
|
0.5
|
C9
|
A:BVU409
|
2.8
|
35.5
|
0.5
|
C9
|
A:BVU409
|
2.9
|
35.4
|
0.5
|
C15
|
A:BVU409
|
3.0
|
40.6
|
0.5
|
HD11
|
A:LEU46
|
3.1
|
74.3
|
1.0
|
C10
|
A:BVU409
|
3.1
|
40.8
|
0.5
|
CD1
|
A:LEU46
|
3.2
|
61.9
|
1.0
|
HD23
|
A:LEU58
|
3.4
|
71.3
|
1.0
|
CD2
|
A:LEU58
|
3.4
|
59.5
|
1.0
|
HD12
|
A:LEU46
|
3.5
|
74.3
|
1.0
|
C6
|
A:BVU409
|
3.6
|
34.2
|
0.5
|
HD21
|
A:LEU58
|
3.6
|
71.3
|
1.0
|
C6
|
A:BVU409
|
3.6
|
34.2
|
0.5
|
C4
|
A:BVU409
|
3.6
|
37.4
|
0.5
|
C4
|
A:BVU409
|
3.6
|
37.4
|
0.5
|
HB2
|
A:ALA59
|
3.7
|
24.2
|
1.0
|
HA
|
A:ALA59
|
3.7
|
22.0
|
1.0
|
C10
|
A:BVU409
|
4.0
|
35.4
|
0.5
|
C15
|
A:BVU409
|
4.0
|
35.7
|
0.5
|
C5
|
A:BVU409
|
4.0
|
35.0
|
0.5
|
C5
|
A:BVU409
|
4.1
|
35.0
|
0.5
|
HE1
|
A:MET43
|
4.1
|
40.2
|
1.0
|
C14
|
A:BVU409
|
4.1
|
39.5
|
0.5
|
HD2
|
A:PHE62
|
4.2
|
75.9
|
1.0
|
C12
|
A:BVU409
|
4.2
|
39.7
|
0.5
|
HD22
|
A:LEU46
|
4.4
|
91.0
|
1.0
|
CA
|
A:ALA59
|
4.4
|
18.3
|
1.0
|
CB
|
A:ALA59
|
4.4
|
20.1
|
1.0
|
H151
|
A:BVU409
|
4.4
|
42.8
|
0.5
|
CG
|
A:LEU46
|
4.5
|
74.1
|
1.0
|
HB3
|
A:LEU58
|
4.6
|
31.4
|
1.0
|
F11
|
A:BVU409
|
4.6
|
34.0
|
0.5
|
N
|
A:ALA59
|
4.6
|
19.5
|
1.0
|
HB1
|
A:ALA59
|
4.6
|
24.2
|
1.0
|
HD21
|
A:LEU46
|
4.6
|
91.0
|
1.0
|
F7
|
A:BVU409
|
4.6
|
31.7
|
0.5
|
H
|
A:ALA59
|
4.7
|
23.4
|
1.0
|
H141
|
A:BVU409
|
4.7
|
47.5
|
0.5
|
F7
|
A:BVU409
|
4.7
|
31.7
|
0.5
|
CD2
|
A:PHE62
|
4.7
|
63.2
|
1.0
|
CD2
|
A:LEU46
|
4.7
|
75.9
|
1.0
|
CG
|
A:LEU58
|
4.8
|
45.9
|
1.0
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
H121
|
A:BVU409
|
4.8
|
47.6
|
0.5
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
HB3
|
A:LEU46
|
4.8
|
59.7
|
1.0
|
HE2
|
A:PHE62
|
4.8
|
84.5
|
1.0
|
O
|
A:ALA55
|
4.9
|
20.9
|
1.0
|
C12
|
A:BVU409
|
4.9
|
41.5
|
0.5
|
C14
|
A:BVU409
|
4.9
|
41.3
|
0.5
|
CE
|
A:MET43
|
5.0
|
33.5
|
1.0
|
HD13
|
A:LEU58
|
5.0
|
59.7
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6jme
Go back to
Fluorine Binding Sites List in 6jme
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F409
b:31.7
occ:0.50
|
F7
|
A:BVU409
|
0.0
|
31.7
|
0.5
|
F7
|
A:BVU409
|
0.1
|
31.7
|
0.5
|
C6
|
A:BVU409
|
1.3
|
34.2
|
0.5
|
C6
|
A:BVU409
|
1.3
|
34.2
|
0.5
|
C8
|
A:BVU409
|
2.3
|
36.9
|
0.5
|
C5
|
A:BVU409
|
2.3
|
35.0
|
0.5
|
C5
|
A:BVU409
|
2.4
|
35.0
|
0.5
|
C8
|
A:BVU409
|
2.4
|
37.0
|
0.5
|
H051
|
A:BVU409
|
2.5
|
42.0
|
0.5
|
H051
|
A:BVU409
|
2.5
|
42.0
|
0.5
|
F11
|
A:BVU409
|
2.7
|
34.0
|
0.5
|
HD3
|
A:PRO364
|
2.7
|
29.4
|
1.0
|
C9
|
A:BVU409
|
2.9
|
35.4
|
0.5
|
C9
|
A:BVU409
|
2.9
|
35.5
|
0.5
|
H151
|
A:BVU409
|
2.9
|
42.8
|
0.5
|
C10
|
A:BVU409
|
3.1
|
35.4
|
0.5
|
C15
|
A:BVU409
|
3.2
|
35.7
|
0.5
|
HA2
|
A:GLY363
|
3.3
|
22.9
|
1.0
|
HD22
|
A:LEU359
|
3.4
|
25.0
|
1.0
|
HB1
|
A:ALA59
|
3.5
|
24.2
|
1.0
|
HB3
|
A:LEU359
|
3.5
|
28.6
|
1.0
|
C2
|
A:BVU409
|
3.6
|
40.2
|
0.5
|
HG3
|
A:PRO364
|
3.6
|
33.0
|
1.0
|
C2
|
A:BVU409
|
3.6
|
40.2
|
0.5
|
C4
|
A:BVU409
|
3.6
|
37.4
|
0.5
|
C4
|
A:BVU409
|
3.7
|
37.4
|
0.5
|
CD
|
A:PRO364
|
3.7
|
24.5
|
1.0
|
HB2
|
A:ALA59
|
3.9
|
24.2
|
1.0
|
C10
|
A:BVU409
|
4.0
|
40.8
|
0.5
|
O
|
A:LEU359
|
4.0
|
23.5
|
1.0
|
HD13
|
A:LEU359
|
4.0
|
28.5
|
1.0
|
C3
|
A:BVU409
|
4.1
|
36.4
|
0.5
|
C3
|
A:BVU409
|
4.1
|
36.4
|
0.5
|
C15
|
A:BVU409
|
4.1
|
40.6
|
0.5
|
CG
|
A:PRO364
|
4.1
|
27.5
|
1.0
|
CB
|
A:ALA59
|
4.2
|
20.1
|
1.0
|
CA
|
A:GLY363
|
4.2
|
19.1
|
1.0
|
HE1
|
A:MET43
|
4.3
|
40.2
|
1.0
|
HD2
|
A:PRO364
|
4.3
|
29.4
|
1.0
|
C12
|
A:BVU409
|
4.3
|
41.5
|
0.5
|
CD2
|
A:LEU359
|
4.3
|
20.8
|
1.0
|
C14
|
A:BVU409
|
4.3
|
41.3
|
0.5
|
N
|
A:PRO364
|
4.3
|
18.7
|
1.0
|
CB
|
A:LEU359
|
4.4
|
23.8
|
1.0
|
F11
|
A:BVU409
|
4.4
|
34.3
|
0.5
|
H151
|
A:BVU409
|
4.6
|
48.8
|
0.5
|
HA3
|
A:GLY363
|
4.6
|
22.9
|
1.0
|
HG2
|
A:PRO364
|
4.6
|
33.0
|
1.0
|
HE2
|
A:MET43
|
4.6
|
40.2
|
1.0
|
C
|
A:GLY363
|
4.6
|
17.4
|
1.0
|
C
|
A:LEU359
|
4.6
|
26.4
|
1.0
|
HE1
|
A:PHE98
|
4.6
|
24.1
|
1.0
|
O22
|
A:BVU409
|
4.6
|
28.9
|
0.5
|
F1
|
A:BVU409
|
4.6
|
38.4
|
0.5
|
O22
|
A:BVU409
|
4.7
|
28.8
|
0.5
|
HD23
|
A:LEU359
|
4.7
|
25.0
|
1.0
|
F1
|
A:BVU409
|
4.7
|
38.6
|
0.5
|
CG
|
A:LEU359
|
4.8
|
23.0
|
1.0
|
HZ
|
A:PHE98
|
4.8
|
24.1
|
1.0
|
HB3
|
A:ALA59
|
4.8
|
24.2
|
1.0
|
CD1
|
A:LEU359
|
4.8
|
23.8
|
1.0
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
CE
|
A:MET43
|
4.8
|
33.5
|
1.0
|
H121
|
A:BVU409
|
4.8
|
49.8
|
0.5
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
HA
|
A:ALA59
|
4.9
|
22.0
|
1.0
|
HA
|
A:LEU359
|
4.9
|
22.7
|
1.0
|
H141
|
A:BVU409
|
4.9
|
49.6
|
0.5
|
HD21
|
A:LEU359
|
4.9
|
25.0
|
1.0
|
C12
|
A:BVU409
|
5.0
|
39.7
|
0.5
|
CA
|
A:LEU359
|
5.0
|
18.9
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6jme
Go back to
Fluorine Binding Sites List in 6jme
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F409
b:31.7
occ:0.50
|
F7
|
A:BVU409
|
0.0
|
31.7
|
0.5
|
F7
|
A:BVU409
|
0.1
|
31.7
|
0.5
|
C6
|
A:BVU409
|
1.2
|
34.2
|
0.5
|
C6
|
A:BVU409
|
1.3
|
34.2
|
0.5
|
C8
|
A:BVU409
|
2.3
|
36.9
|
0.5
|
C5
|
A:BVU409
|
2.3
|
35.0
|
0.5
|
C5
|
A:BVU409
|
2.3
|
35.0
|
0.5
|
C8
|
A:BVU409
|
2.3
|
37.0
|
0.5
|
H051
|
A:BVU409
|
2.5
|
42.0
|
0.5
|
H051
|
A:BVU409
|
2.6
|
42.0
|
0.5
|
HD3
|
A:PRO364
|
2.7
|
29.4
|
1.0
|
F11
|
A:BVU409
|
2.7
|
34.0
|
0.5
|
C9
|
A:BVU409
|
2.8
|
35.4
|
0.5
|
C9
|
A:BVU409
|
2.9
|
35.5
|
0.5
|
H151
|
A:BVU409
|
3.0
|
42.8
|
0.5
|
C10
|
A:BVU409
|
3.1
|
35.4
|
0.5
|
C15
|
A:BVU409
|
3.1
|
35.7
|
0.5
|
HA2
|
A:GLY363
|
3.3
|
22.9
|
1.0
|
HD22
|
A:LEU359
|
3.4
|
25.0
|
1.0
|
C2
|
A:BVU409
|
3.5
|
40.2
|
0.5
|
HB3
|
A:LEU359
|
3.5
|
28.6
|
1.0
|
HB1
|
A:ALA59
|
3.5
|
24.2
|
1.0
|
C2
|
A:BVU409
|
3.6
|
40.2
|
0.5
|
CD
|
A:PRO364
|
3.6
|
24.5
|
1.0
|
HG3
|
A:PRO364
|
3.6
|
33.0
|
1.0
|
C4
|
A:BVU409
|
3.6
|
37.4
|
0.5
|
C4
|
A:BVU409
|
3.6
|
37.4
|
0.5
|
C10
|
A:BVU409
|
3.9
|
40.8
|
0.5
|
O
|
A:LEU359
|
3.9
|
23.5
|
1.0
|
HB2
|
A:ALA59
|
4.0
|
24.2
|
1.0
|
C3
|
A:BVU409
|
4.0
|
36.4
|
0.5
|
C15
|
A:BVU409
|
4.0
|
40.6
|
0.5
|
C3
|
A:BVU409
|
4.1
|
36.4
|
0.5
|
CG
|
A:PRO364
|
4.1
|
27.5
|
1.0
|
HD13
|
A:LEU359
|
4.1
|
28.5
|
1.0
|
CA
|
A:GLY363
|
4.2
|
19.1
|
1.0
|
HE1
|
A:MET43
|
4.2
|
40.2
|
1.0
|
HD2
|
A:PRO364
|
4.2
|
29.4
|
1.0
|
CB
|
A:ALA59
|
4.2
|
20.1
|
1.0
|
C12
|
A:BVU409
|
4.3
|
41.5
|
0.5
|
N
|
A:PRO364
|
4.3
|
18.7
|
1.0
|
C14
|
A:BVU409
|
4.3
|
41.3
|
0.5
|
F11
|
A:BVU409
|
4.3
|
34.3
|
0.5
|
CD2
|
A:LEU359
|
4.4
|
20.8
|
1.0
|
CB
|
A:LEU359
|
4.4
|
23.8
|
1.0
|
H151
|
A:BVU409
|
4.5
|
48.8
|
0.5
|
HA3
|
A:GLY363
|
4.5
|
22.9
|
1.0
|
HE2
|
A:MET43
|
4.5
|
40.2
|
1.0
|
HG2
|
A:PRO364
|
4.5
|
33.0
|
1.0
|
C
|
A:GLY363
|
4.6
|
17.4
|
1.0
|
F1
|
A:BVU409
|
4.6
|
38.4
|
0.5
|
C
|
A:LEU359
|
4.6
|
26.4
|
1.0
|
F1
|
A:BVU409
|
4.6
|
38.6
|
0.5
|
HD23
|
A:LEU359
|
4.7
|
25.0
|
1.0
|
O22
|
A:BVU409
|
4.7
|
28.9
|
0.5
|
O22
|
A:BVU409
|
4.7
|
28.8
|
0.5
|
CE
|
A:MET43
|
4.7
|
33.5
|
1.0
|
HE1
|
A:PHE98
|
4.7
|
24.1
|
1.0
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
N16
|
A:BVU409
|
4.8
|
36.3
|
0.5
|
CG
|
A:LEU359
|
4.8
|
23.0
|
1.0
|
H121
|
A:BVU409
|
4.8
|
49.8
|
0.5
|
HB3
|
A:ALA59
|
4.9
|
24.2
|
1.0
|
HA
|
A:ALA59
|
4.9
|
22.0
|
1.0
|
HZ
|
A:PHE98
|
4.9
|
24.1
|
1.0
|
C12
|
A:BVU409
|
4.9
|
39.7
|
0.5
|
CD1
|
A:LEU359
|
4.9
|
23.8
|
1.0
|
HA
|
A:LEU359
|
4.9
|
22.7
|
1.0
|
H141
|
A:BVU409
|
4.9
|
49.6
|
0.5
|
CA
|
A:LEU359
|
5.0
|
18.9
|
1.0
|
HD21
|
A:LEU359
|
5.0
|
25.0
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6jme
Go back to
Fluorine Binding Sites List in 6jme
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F409
b:34.3
occ:0.50
|
F11
|
A:BVU409
|
0.0
|
34.3
|
0.5
|
H151
|
A:BVU409
|
0.3
|
48.8
|
0.5
|
C15
|
A:BVU409
|
1.2
|
40.6
|
0.5
|
C10
|
A:BVU409
|
1.3
|
40.8
|
0.5
|
C9
|
A:BVU409
|
2.2
|
35.5
|
0.5
|
C14
|
A:BVU409
|
2.2
|
39.5
|
0.5
|
C12
|
A:BVU409
|
2.3
|
39.7
|
0.5
|
C9
|
A:BVU409
|
2.3
|
35.4
|
0.5
|
H141
|
A:BVU409
|
2.5
|
47.5
|
0.5
|
H121
|
A:BVU409
|
2.6
|
47.6
|
0.5
|
C8
|
A:BVU409
|
2.7
|
37.0
|
0.5
|
F1
|
A:BVU409
|
2.8
|
38.6
|
0.5
|
C8
|
A:BVU409
|
2.8
|
36.9
|
0.5
|
F1
|
A:BVU409
|
2.8
|
38.4
|
0.5
|
C2
|
A:BVU409
|
3.0
|
40.2
|
0.5
|
C2
|
A:BVU409
|
3.0
|
40.2
|
0.5
|
HE2
|
A:TYR38
|
3.1
|
47.9
|
1.0
|
HD11
|
A:LEU46
|
3.3
|
74.3
|
1.0
|
C10
|
A:BVU409
|
3.4
|
35.4
|
0.5
|
C13
|
A:BVU409
|
3.4
|
41.4
|
0.5
|
C15
|
A:BVU409
|
3.6
|
35.7
|
0.5
|
C13
|
A:BVU409
|
3.6
|
41.5
|
0.5
|
HD21
|
A:LEU42
|
3.7
|
64.0
|
1.0
|
HD12
|
A:LEU46
|
3.8
|
74.3
|
1.0
|
C6
|
A:BVU409
|
3.8
|
34.2
|
0.5
|
CD1
|
A:LEU46
|
3.9
|
61.9
|
1.0
|
C12
|
A:BVU409
|
3.9
|
41.5
|
0.5
|
HD3
|
A:PRO364
|
3.9
|
29.4
|
1.0
|
C6
|
A:BVU409
|
3.9
|
34.2
|
0.5
|
CE2
|
A:TYR38
|
3.9
|
39.9
|
1.0
|
HD13
|
A:LEU46
|
3.9
|
74.3
|
1.0
|
HD2
|
A:PRO364
|
4.0
|
29.4
|
1.0
|
C14
|
A:BVU409
|
4.1
|
41.3
|
0.5
|
SD
|
A:MET43
|
4.2
|
31.9
|
1.0
|
HD23
|
A:LEU42
|
4.2
|
64.0
|
1.0
|
C3
|
A:BVU409
|
4.2
|
36.4
|
0.5
|
C3
|
A:BVU409
|
4.2
|
36.4
|
0.5
|
HD2
|
A:TYR38
|
4.2
|
46.7
|
1.0
|
HE1
|
A:MET43
|
4.3
|
40.2
|
1.0
|
HG
|
A:LEU42
|
4.3
|
65.0
|
1.0
|
HH
|
A:TYR38
|
4.3
|
63.7
|
1.0
|
CD
|
A:PRO364
|
4.3
|
24.5
|
1.0
|
HD2
|
A:PHE62
|
4.3
|
75.9
|
1.0
|
F7
|
A:BVU409
|
4.3
|
31.7
|
0.5
|
HG2
|
A:PRO364
|
4.3
|
33.0
|
1.0
|
CD2
|
A:LEU42
|
4.3
|
53.3
|
1.0
|
H131
|
A:BVU409
|
4.4
|
49.7
|
0.5
|
F7
|
A:BVU409
|
4.4
|
31.7
|
0.5
|
H131
|
A:BVU409
|
4.5
|
49.8
|
0.5
|
H151
|
A:BVU409
|
4.5
|
42.8
|
0.5
|
F11
|
A:BVU409
|
4.5
|
34.0
|
0.5
|
CD2
|
A:TYR38
|
4.5
|
38.9
|
1.0
|
H031
|
A:BVU409
|
4.7
|
43.7
|
0.5
|
H031
|
A:BVU409
|
4.8
|
43.7
|
0.5
|
CG
|
A:PRO364
|
4.8
|
27.5
|
1.0
|
CE
|
A:MET43
|
4.8
|
33.5
|
1.0
|
C5
|
A:BVU409
|
4.8
|
35.0
|
0.5
|
CG
|
A:LEU42
|
4.9
|
54.1
|
1.0
|
C5
|
A:BVU409
|
4.9
|
35.0
|
0.5
|
CZ
|
A:TYR38
|
4.9
|
50.2
|
1.0
|
HG3
|
A:PRO364
|
5.0
|
33.0
|
1.0
|
H121
|
A:BVU409
|
5.0
|
49.8
|
0.5
|
HD11
|
A:LEU42
|
5.0
|
79.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6jme
Go back to
Fluorine Binding Sites List in 6jme
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human Dhodh in Complex with Inhibitor 0946
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human Dhodh in Complex with Inhibitor 0946 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F409
b:34.0
occ:0.50
|
F11
|
A:BVU409
|
0.0
|
34.0
|
0.5
|
H151
|
A:BVU409
|
0.3
|
42.8
|
0.5
|
C15
|
A:BVU409
|
1.2
|
35.7
|
0.5
|
C10
|
A:BVU409
|
1.3
|
35.4
|
0.5
|
C9
|
A:BVU409
|
2.2
|
35.4
|
0.5
|
C14
|
A:BVU409
|
2.2
|
41.3
|
0.5
|
C12
|
A:BVU409
|
2.3
|
41.5
|
0.5
|
C9
|
A:BVU409
|
2.4
|
35.5
|
0.5
|
H141
|
A:BVU409
|
2.5
|
49.6
|
0.5
|
H121
|
A:BVU409
|
2.6
|
49.8
|
0.5
|
HB1
|
A:ALA59
|
2.6
|
24.2
|
1.0
|
F7
|
A:BVU409
|
2.7
|
31.7
|
0.5
|
F7
|
A:BVU409
|
2.7
|
31.7
|
0.5
|
C8
|
A:BVU409
|
2.8
|
36.9
|
0.5
|
HG1
|
A:THR63
|
2.9
|
23.6
|
1.0
|
C8
|
A:BVU409
|
2.9
|
37.0
|
0.5
|
C6
|
A:BVU409
|
3.0
|
34.2
|
0.5
|
C6
|
A:BVU409
|
3.1
|
34.2
|
0.5
|
HA
|
A:ALA59
|
3.1
|
22.0
|
1.0
|
OG1
|
A:THR63
|
3.3
|
19.7
|
1.0
|
CB
|
A:ALA59
|
3.4
|
20.1
|
1.0
|
C10
|
A:BVU409
|
3.4
|
40.8
|
0.5
|
C13
|
A:BVU409
|
3.5
|
41.5
|
0.5
|
O
|
A:ALA59
|
3.5
|
19.4
|
1.0
|
HG3
|
A:PRO364
|
3.6
|
33.0
|
1.0
|
C15
|
A:BVU409
|
3.6
|
40.6
|
0.5
|
C13
|
A:BVU409
|
3.6
|
41.4
|
0.5
|
CA
|
A:ALA59
|
3.6
|
18.3
|
1.0
|
HB2
|
A:ALA59
|
3.6
|
24.2
|
1.0
|
HZ
|
A:PHE98
|
3.7
|
24.1
|
1.0
|
HE3
|
A:MET111
|
3.9
|
28.4
|
1.0
|
C
|
A:ALA59
|
3.9
|
18.4
|
1.0
|
C12
|
A:BVU409
|
3.9
|
39.7
|
0.5
|
C2
|
A:BVU409
|
3.9
|
40.2
|
0.5
|
C2
|
A:BVU409
|
4.0
|
40.2
|
0.5
|
HD3
|
A:PRO364
|
4.1
|
29.4
|
1.0
|
C14
|
A:BVU409
|
4.1
|
39.5
|
0.5
|
HE1
|
A:MET111
|
4.1
|
28.4
|
1.0
|
HB3
|
A:ALA59
|
4.2
|
24.2
|
1.0
|
HB2
|
A:PHE62
|
4.3
|
29.2
|
1.0
|
C5
|
A:BVU409
|
4.3
|
35.0
|
0.5
|
C5
|
A:BVU409
|
4.3
|
35.0
|
0.5
|
CG
|
A:PRO364
|
4.3
|
27.5
|
1.0
|
HG2
|
A:PRO364
|
4.3
|
33.0
|
1.0
|
HD21
|
A:LEU68
|
4.4
|
47.2
|
1.0
|
H131
|
A:BVU409
|
4.4
|
49.8
|
0.5
|
F1
|
A:BVU409
|
4.4
|
38.4
|
0.5
|
CE
|
A:MET111
|
4.5
|
23.7
|
1.0
|
H131
|
A:BVU409
|
4.5
|
49.7
|
0.5
|
H151
|
A:BVU409
|
4.5
|
48.8
|
0.5
|
F11
|
A:BVU409
|
4.5
|
34.3
|
0.5
|
H
|
A:THR63
|
4.5
|
24.2
|
1.0
|
F1
|
A:BVU409
|
4.6
|
38.6
|
0.5
|
CZ
|
A:PHE98
|
4.6
|
20.1
|
1.0
|
HD23
|
A:LEU68
|
4.6
|
47.2
|
1.0
|
CB
|
A:THR63
|
4.7
|
18.8
|
1.0
|
CD
|
A:PRO364
|
4.7
|
24.5
|
1.0
|
H051
|
A:BVU409
|
4.8
|
42.0
|
0.5
|
H051
|
A:BVU409
|
4.8
|
42.0
|
0.5
|
HE1
|
A:PHE98
|
4.8
|
24.1
|
1.0
|
CD2
|
A:LEU68
|
4.8
|
39.3
|
1.0
|
C3
|
A:BVU409
|
5.0
|
36.4
|
0.5
|
N
|
A:THR63
|
5.0
|
20.2
|
1.0
|
HB3
|
A:PHE62
|
5.0
|
29.2
|
1.0
|
HD22
|
A:LEU68
|
5.0
|
47.2
|
1.0
|
N
|
A:ALA59
|
5.0
|
19.5
|
1.0
|
HB
|
A:THR63
|
5.0
|
22.5
|
1.0
|
|
Reference:
Q.Chen,
Y.Yu,
Q.Chen.
N/A N/A.
Page generated: Thu Aug 1 21:36:36 2024
|