Fluorine in PDB 5k9c: Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
Enzymatic activity of Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
All present enzymatic activity of Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390:
1.3.5.2;
Protein crystallography data
The structure of Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390, PDB code: 5k9c
was solved by
T.A.Lewis,
D.B.Sykes,
J.M.Law,
B.Munoz,
D.T.Scadden,
J.K.Rustiguel,
M.C.Nonato,
S.L.Schreiber,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
25.95 /
1.66
|
Space group
|
P 32 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.900,
89.900,
121.771,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
13.1 /
15
|
Other elements in 5k9c:
The structure of Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
(pdb code 5k9c). 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 Dihydroorotate Dehydrogenase with ML390, PDB code: 5k9c:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 5k9c
Go back to
Fluorine Binding Sites List in 5k9c
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
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 Dihydroorotate Dehydrogenase with ML390 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:29.7
occ:0.40
|
F01
|
A:MLJ402
|
0.0
|
29.7
|
0.4
|
F03
|
A:MLJ402
|
1.3
|
32.0
|
0.6
|
C02
|
A:MLJ402
|
1.4
|
34.3
|
0.4
|
C02
|
A:MLJ402
|
1.4
|
34.0
|
0.6
|
F01
|
A:MLJ402
|
1.6
|
36.0
|
0.6
|
O05
|
A:MLJ402
|
1.8
|
31.5
|
0.6
|
F03
|
A:MLJ402
|
2.2
|
33.2
|
0.4
|
F04
|
A:MLJ402
|
2.2
|
34.8
|
0.4
|
O05
|
A:MLJ402
|
2.2
|
28.8
|
0.4
|
H071
|
A:MLJ402
|
2.4
|
30.9
|
0.4
|
F04
|
A:MLJ402
|
2.7
|
32.0
|
0.6
|
HD23
|
A:LEU58
|
2.9
|
39.3
|
0.5
|
C07
|
A:MLJ402
|
2.9
|
25.7
|
0.4
|
C06
|
A:MLJ402
|
3.0
|
29.1
|
0.4
|
C06
|
A:MLJ402
|
3.0
|
28.6
|
0.6
|
H071
|
A:MLJ402
|
3.2
|
31.1
|
0.6
|
HE2
|
A:PHE62
|
3.3
|
74.5
|
1.0
|
C07
|
A:MLJ402
|
3.5
|
25.9
|
0.6
|
HD2
|
A:PHE62
|
3.8
|
67.0
|
1.0
|
CD2
|
A:LEU58
|
3.8
|
32.8
|
0.5
|
HD21
|
A:LEU58
|
4.0
|
39.3
|
0.5
|
HG
|
A:LEU58
|
4.0
|
36.9
|
0.5
|
CE2
|
A:PHE62
|
4.0
|
62.0
|
1.0
|
HB3
|
A:LEU58
|
4.0
|
29.6
|
0.5
|
C11
|
A:MLJ402
|
4.1
|
22.4
|
0.6
|
HB3
|
A:LEU58
|
4.2
|
29.6
|
0.5
|
CD2
|
A:PHE62
|
4.2
|
55.9
|
1.0
|
HD11
|
A:LEU50
|
4.2
|
50.3
|
1.0
|
HB2
|
A:LEU58
|
4.3
|
29.6
|
0.5
|
H111
|
A:MLJ402
|
4.3
|
26.9
|
0.6
|
C11
|
A:MLJ402
|
4.3
|
21.7
|
0.4
|
C08
|
A:MLJ402
|
4.3
|
25.1
|
0.4
|
CG
|
A:LEU58
|
4.3
|
30.7
|
0.5
|
HD12
|
A:LEU50
|
4.4
|
50.3
|
1.0
|
HD13
|
A:LEU58
|
4.5
|
34.8
|
0.5
|
HD22
|
A:LEU58
|
4.5
|
39.3
|
0.5
|
HD13
|
A:LEU50
|
4.5
|
50.3
|
1.0
|
CB
|
A:LEU46
|
4.6
|
56.4
|
1.0
|
CD1
|
A:LEU50
|
4.6
|
41.9
|
1.0
|
H081
|
A:MLJ402
|
4.6
|
30.2
|
0.4
|
CB
|
A:LEU58
|
4.7
|
24.7
|
0.5
|
H111
|
A:MLJ402
|
4.7
|
26.1
|
0.4
|
CB
|
A:LEU58
|
4.7
|
24.7
|
0.5
|
HD12
|
A:LEU58
|
4.8
|
34.8
|
0.5
|
HA
|
A:ALA59
|
4.8
|
20.8
|
1.0
|
C08
|
A:MLJ402
|
4.9
|
22.7
|
0.6
|
HB2
|
A:ALA59
|
5.0
|
21.5
|
1.0
|
HA
|
A:ALA55
|
5.0
|
22.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 5k9c
Go back to
Fluorine Binding Sites List in 5k9c
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
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 Dihydroorotate Dehydrogenase with ML390 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:36.0
occ:0.60
|
F01
|
A:MLJ402
|
0.0
|
36.0
|
0.6
|
F04
|
A:MLJ402
|
0.8
|
34.8
|
0.4
|
C02
|
A:MLJ402
|
1.3
|
34.3
|
0.4
|
C02
|
A:MLJ402
|
1.3
|
34.0
|
0.6
|
F01
|
A:MLJ402
|
1.6
|
29.7
|
0.4
|
H071
|
A:MLJ402
|
1.8
|
30.9
|
0.4
|
F04
|
A:MLJ402
|
2.2
|
32.0
|
0.6
|
O05
|
A:MLJ402
|
2.2
|
31.5
|
0.6
|
F03
|
A:MLJ402
|
2.2
|
32.0
|
0.6
|
O05
|
A:MLJ402
|
2.3
|
28.8
|
0.4
|
C07
|
A:MLJ402
|
2.4
|
25.7
|
0.4
|
HD23
|
A:LEU58
|
2.4
|
39.3
|
0.5
|
F03
|
A:MLJ402
|
2.5
|
33.2
|
0.4
|
C06
|
A:MLJ402
|
2.6
|
29.1
|
0.4
|
H071
|
A:MLJ402
|
2.7
|
31.1
|
0.6
|
C06
|
A:MLJ402
|
2.8
|
28.6
|
0.6
|
HB3
|
A:LEU58
|
2.9
|
29.6
|
0.5
|
C07
|
A:MLJ402
|
3.0
|
25.9
|
0.6
|
HB2
|
A:LEU58
|
3.0
|
29.6
|
0.5
|
HD13
|
A:LEU50
|
3.2
|
50.3
|
1.0
|
HA
|
A:ALA55
|
3.4
|
22.8
|
1.0
|
CD2
|
A:LEU58
|
3.4
|
32.8
|
0.5
|
HD11
|
A:LEU50
|
3.4
|
50.3
|
1.0
|
HD12
|
A:LEU50
|
3.5
|
50.3
|
1.0
|
HB3
|
A:LEU58
|
3.5
|
29.6
|
0.5
|
CD1
|
A:LEU50
|
3.5
|
41.9
|
1.0
|
HD12
|
A:LEU58
|
3.6
|
34.8
|
0.5
|
C08
|
A:MLJ402
|
3.7
|
25.1
|
0.4
|
HD13
|
A:LEU58
|
3.7
|
34.8
|
0.5
|
CB
|
A:LEU58
|
3.7
|
24.7
|
0.5
|
CB
|
A:LEU58
|
3.7
|
24.7
|
0.5
|
HG
|
A:LEU58
|
3.8
|
36.9
|
0.5
|
HD22
|
A:LEU58
|
3.8
|
39.3
|
0.5
|
O
|
A:ALA55
|
3.9
|
18.6
|
1.0
|
CG
|
A:LEU58
|
3.9
|
30.7
|
0.5
|
C11
|
A:MLJ402
|
3.9
|
22.4
|
0.6
|
HB1
|
A:ALA55
|
3.9
|
22.9
|
1.0
|
HD21
|
A:LEU58
|
3.9
|
39.3
|
0.5
|
C11
|
A:MLJ402
|
3.9
|
21.7
|
0.4
|
H081
|
A:MLJ402
|
4.0
|
30.2
|
0.4
|
CD1
|
A:LEU58
|
4.1
|
29.0
|
0.5
|
CA
|
A:ALA55
|
4.2
|
19.0
|
1.0
|
HB2
|
A:LEU58
|
4.2
|
29.6
|
0.5
|
C08
|
A:MLJ402
|
4.2
|
22.7
|
0.6
|
H111
|
A:MLJ402
|
4.2
|
26.9
|
0.6
|
H
|
A:ALA59
|
4.3
|
21.5
|
1.0
|
HE2
|
A:PHE62
|
4.3
|
74.5
|
1.0
|
HB2
|
A:ALA59
|
4.4
|
21.5
|
1.0
|
N
|
A:ALA59
|
4.4
|
17.9
|
1.0
|
CB
|
A:ALA55
|
4.4
|
19.1
|
1.0
|
H111
|
A:MLJ402
|
4.4
|
26.1
|
0.4
|
C
|
A:ALA55
|
4.5
|
16.0
|
1.0
|
CG
|
A:LEU58
|
4.6
|
23.6
|
0.5
|
HB2
|
A:ALA55
|
4.6
|
22.9
|
1.0
|
H081
|
A:MLJ402
|
4.7
|
27.2
|
0.6
|
HA
|
A:ALA59
|
4.7
|
20.8
|
1.0
|
HD2
|
A:PHE62
|
4.7
|
67.0
|
1.0
|
C
|
A:LEU58
|
4.7
|
19.3
|
1.0
|
C09
|
A:MLJ402
|
4.7
|
23.4
|
0.4
|
C10
|
A:MLJ402
|
4.8
|
22.1
|
0.4
|
CE2
|
A:PHE62
|
4.8
|
62.0
|
1.0
|
CA
|
A:LEU58
|
4.8
|
20.5
|
0.5
|
CA
|
A:LEU58
|
4.8
|
20.3
|
0.5
|
C10
|
A:MLJ402
|
4.9
|
23.3
|
0.6
|
HD11
|
A:LEU58
|
4.9
|
34.8
|
0.5
|
CB
|
A:LEU46
|
4.9
|
56.4
|
1.0
|
CA
|
A:ALA59
|
5.0
|
17.4
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 5k9c
Go back to
Fluorine Binding Sites List in 5k9c
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
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 Dihydroorotate Dehydrogenase with ML390 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:33.2
occ:0.40
|
F03
|
A:MLJ402
|
0.0
|
33.2
|
0.4
|
F03
|
A:MLJ402
|
1.0
|
32.0
|
0.6
|
C02
|
A:MLJ402
|
1.4
|
34.3
|
0.4
|
C02
|
A:MLJ402
|
1.8
|
34.0
|
0.6
|
F04
|
A:MLJ402
|
2.1
|
32.0
|
0.6
|
F01
|
A:MLJ402
|
2.2
|
29.7
|
0.4
|
F04
|
A:MLJ402
|
2.2
|
34.8
|
0.4
|
O05
|
A:MLJ402
|
2.2
|
28.8
|
0.4
|
F01
|
A:MLJ402
|
2.5
|
36.0
|
0.6
|
HD2
|
A:PHE62
|
2.5
|
67.0
|
1.0
|
HA
|
A:ALA59
|
2.8
|
20.8
|
1.0
|
HG
|
A:LEU58
|
2.9
|
36.9
|
0.5
|
O05
|
A:MLJ402
|
3.0
|
31.5
|
0.6
|
CD2
|
A:PHE62
|
3.0
|
55.9
|
1.0
|
HB3
|
A:LEU58
|
3.2
|
29.6
|
0.5
|
HB3
|
A:LEU58
|
3.2
|
29.6
|
0.5
|
HE2
|
A:PHE62
|
3.2
|
74.5
|
1.0
|
HD23
|
A:LEU58
|
3.2
|
39.3
|
0.5
|
N
|
A:ALA59
|
3.3
|
17.9
|
1.0
|
CE2
|
A:PHE62
|
3.4
|
62.0
|
1.0
|
CA
|
A:ALA59
|
3.4
|
17.4
|
1.0
|
HB2
|
A:LEU58
|
3.5
|
29.6
|
0.5
|
C
|
A:LEU58
|
3.5
|
19.3
|
1.0
|
C06
|
A:MLJ402
|
3.5
|
29.1
|
0.4
|
CG
|
A:LEU58
|
3.6
|
30.7
|
0.5
|
HB2
|
A:ALA59
|
3.6
|
21.5
|
1.0
|
O
|
A:LEU58
|
3.6
|
19.5
|
1.0
|
H
|
A:ALA59
|
3.7
|
21.5
|
1.0
|
CB
|
A:LEU58
|
3.7
|
24.7
|
0.5
|
CB
|
A:LEU58
|
3.7
|
24.7
|
0.5
|
CD2
|
A:LEU58
|
3.8
|
32.8
|
0.5
|
HB2
|
A:PHE62
|
3.8
|
27.1
|
1.0
|
H071
|
A:MLJ402
|
3.9
|
30.9
|
0.4
|
CG
|
A:PHE62
|
4.0
|
35.9
|
1.0
|
CB
|
A:ALA59
|
4.1
|
17.9
|
1.0
|
C06
|
A:MLJ402
|
4.1
|
28.6
|
0.6
|
HD21
|
A:LEU58
|
4.1
|
39.3
|
0.5
|
C07
|
A:MLJ402
|
4.2
|
25.7
|
0.4
|
CA
|
A:LEU58
|
4.2
|
20.5
|
0.5
|
CA
|
A:LEU58
|
4.2
|
20.3
|
0.5
|
O
|
A:ALA55
|
4.4
|
18.6
|
1.0
|
CB
|
A:PHE62
|
4.4
|
22.6
|
1.0
|
CZ
|
A:PHE62
|
4.5
|
61.3
|
1.0
|
HB1
|
A:ALA59
|
4.5
|
21.5
|
1.0
|
C11
|
A:MLJ402
|
4.6
|
21.7
|
0.4
|
H111
|
A:MLJ402
|
4.6
|
26.1
|
0.4
|
HB2
|
A:LEU58
|
4.6
|
29.6
|
0.5
|
H111
|
A:MLJ402
|
4.6
|
26.9
|
0.6
|
HD22
|
A:LEU58
|
4.6
|
39.3
|
0.5
|
HD13
|
A:LEU58
|
4.7
|
34.8
|
0.5
|
C
|
A:ALA59
|
4.7
|
17.0
|
1.0
|
C11
|
A:MLJ402
|
4.8
|
22.4
|
0.6
|
HB3
|
A:ALA59
|
4.8
|
21.5
|
1.0
|
HA
|
A:LEU58
|
4.9
|
24.4
|
1.0
|
HB3
|
A:PHE62
|
4.9
|
27.1
|
1.0
|
H
|
A:PHE62
|
4.9
|
24.6
|
1.0
|
H071
|
A:MLJ402
|
4.9
|
31.1
|
0.6
|
CD1
|
A:LEU58
|
4.9
|
25.1
|
0.5
|
CD1
|
A:PHE62
|
5.0
|
55.4
|
1.0
|
C07
|
A:MLJ402
|
5.0
|
25.9
|
0.6
|
|
Fluorine binding site 4 out
of 6 in 5k9c
Go back to
Fluorine Binding Sites List in 5k9c
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
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 Dihydroorotate Dehydrogenase with ML390 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:32.0
occ:0.60
|
F03
|
A:MLJ402
|
0.0
|
32.0
|
0.6
|
C02
|
A:MLJ402
|
1.0
|
34.3
|
0.4
|
F03
|
A:MLJ402
|
1.0
|
33.2
|
0.4
|
F01
|
A:MLJ402
|
1.3
|
29.7
|
0.4
|
C02
|
A:MLJ402
|
1.4
|
34.0
|
0.6
|
O05
|
A:MLJ402
|
1.9
|
28.8
|
0.4
|
F01
|
A:MLJ402
|
2.2
|
36.0
|
0.6
|
O05
|
A:MLJ402
|
2.2
|
31.5
|
0.6
|
F04
|
A:MLJ402
|
2.2
|
32.0
|
0.6
|
F04
|
A:MLJ402
|
2.3
|
34.8
|
0.4
|
HD2
|
A:PHE62
|
2.8
|
67.0
|
1.0
|
C06
|
A:MLJ402
|
3.1
|
29.1
|
0.4
|
HE2
|
A:PHE62
|
3.1
|
74.5
|
1.0
|
H071
|
A:MLJ402
|
3.2
|
30.9
|
0.4
|
HD23
|
A:LEU58
|
3.3
|
39.3
|
0.5
|
CD2
|
A:PHE62
|
3.4
|
55.9
|
1.0
|
C06
|
A:MLJ402
|
3.5
|
28.6
|
0.6
|
CE2
|
A:PHE62
|
3.5
|
62.0
|
1.0
|
HG
|
A:LEU58
|
3.5
|
36.9
|
0.5
|
C07
|
A:MLJ402
|
3.6
|
25.7
|
0.4
|
HA
|
A:ALA59
|
3.6
|
20.8
|
1.0
|
HB3
|
A:LEU58
|
3.8
|
29.6
|
0.5
|
HB3
|
A:LEU58
|
3.8
|
29.6
|
0.5
|
CD2
|
A:LEU58
|
4.0
|
32.8
|
0.5
|
HB2
|
A:LEU58
|
4.1
|
29.6
|
0.5
|
CG
|
A:LEU58
|
4.1
|
30.7
|
0.5
|
HB2
|
A:ALA59
|
4.2
|
21.5
|
1.0
|
H071
|
A:MLJ402
|
4.2
|
31.1
|
0.6
|
H111
|
A:MLJ402
|
4.2
|
26.9
|
0.6
|
HD21
|
A:LEU58
|
4.2
|
39.3
|
0.5
|
C11
|
A:MLJ402
|
4.3
|
21.7
|
0.4
|
N
|
A:ALA59
|
4.3
|
17.9
|
1.0
|
C11
|
A:MLJ402
|
4.3
|
22.4
|
0.6
|
C07
|
A:MLJ402
|
4.3
|
25.9
|
0.6
|
CA
|
A:ALA59
|
4.3
|
17.4
|
1.0
|
H111
|
A:MLJ402
|
4.4
|
26.1
|
0.4
|
CB
|
A:LEU58
|
4.4
|
24.7
|
0.5
|
CB
|
A:LEU58
|
4.4
|
24.7
|
0.5
|
C
|
A:LEU58
|
4.5
|
19.3
|
1.0
|
H
|
A:ALA59
|
4.5
|
21.5
|
1.0
|
CG
|
A:PHE62
|
4.5
|
35.9
|
1.0
|
HB2
|
A:PHE62
|
4.5
|
27.1
|
1.0
|
O
|
A:LEU58
|
4.7
|
19.5
|
1.0
|
CB
|
A:ALA59
|
4.7
|
17.9
|
1.0
|
CZ
|
A:PHE62
|
4.8
|
61.3
|
1.0
|
HD22
|
A:LEU58
|
4.8
|
39.3
|
0.5
|
HD13
|
A:LEU58
|
4.9
|
34.8
|
0.5
|
O
|
A:ALA55
|
4.9
|
18.6
|
1.0
|
C08
|
A:MLJ402
|
5.0
|
25.1
|
0.4
|
|
Fluorine binding site 5 out
of 6 in 5k9c
Go back to
Fluorine Binding Sites List in 5k9c
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
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 Dihydroorotate Dehydrogenase with ML390 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:34.8
occ:0.40
|
F04
|
A:MLJ402
|
0.0
|
34.8
|
0.4
|
F01
|
A:MLJ402
|
0.8
|
36.0
|
0.6
|
C02
|
A:MLJ402
|
1.4
|
34.3
|
0.4
|
C02
|
A:MLJ402
|
1.5
|
34.0
|
0.6
|
F04
|
A:MLJ402
|
1.8
|
32.0
|
0.6
|
F01
|
A:MLJ402
|
2.2
|
29.7
|
0.4
|
F03
|
A:MLJ402
|
2.2
|
33.2
|
0.4
|
HB3
|
A:LEU58
|
2.2
|
29.6
|
0.5
|
F03
|
A:MLJ402
|
2.3
|
32.0
|
0.6
|
O05
|
A:MLJ402
|
2.3
|
28.8
|
0.4
|
HB2
|
A:LEU58
|
2.4
|
29.6
|
0.5
|
H071
|
A:MLJ402
|
2.5
|
30.9
|
0.4
|
HD23
|
A:LEU58
|
2.5
|
39.3
|
0.5
|
O05
|
A:MLJ402
|
2.6
|
31.5
|
0.6
|
C06
|
A:MLJ402
|
2.8
|
29.1
|
0.4
|
C07
|
A:MLJ402
|
2.8
|
25.7
|
0.4
|
HA
|
A:ALA55
|
3.0
|
22.8
|
1.0
|
HB3
|
A:LEU58
|
3.0
|
29.6
|
0.5
|
CB
|
A:LEU58
|
3.1
|
24.7
|
0.5
|
O
|
A:ALA55
|
3.1
|
18.6
|
1.0
|
CB
|
A:LEU58
|
3.2
|
24.7
|
0.5
|
C06
|
A:MLJ402
|
3.2
|
28.6
|
0.6
|
CD2
|
A:LEU58
|
3.3
|
32.8
|
0.5
|
HD13
|
A:LEU50
|
3.4
|
50.3
|
1.0
|
H071
|
A:MLJ402
|
3.4
|
31.1
|
0.6
|
HD12
|
A:LEU58
|
3.4
|
34.8
|
0.5
|
HG
|
A:LEU58
|
3.4
|
36.9
|
0.5
|
H
|
A:ALA59
|
3.4
|
21.5
|
1.0
|
CG
|
A:LEU58
|
3.5
|
30.7
|
0.5
|
C07
|
A:MLJ402
|
3.5
|
25.9
|
0.6
|
N
|
A:ALA59
|
3.6
|
17.9
|
1.0
|
HD13
|
A:LEU58
|
3.7
|
34.8
|
0.5
|
HB2
|
A:LEU58
|
3.7
|
29.6
|
0.5
|
HB2
|
A:ALA59
|
3.8
|
21.5
|
1.0
|
CA
|
A:ALA55
|
3.8
|
19.0
|
1.0
|
HB1
|
A:ALA55
|
3.8
|
22.9
|
1.0
|
HD22
|
A:LEU58
|
3.8
|
39.3
|
0.5
|
HD11
|
A:LEU50
|
3.8
|
50.3
|
1.0
|
C
|
A:ALA55
|
3.9
|
16.0
|
1.0
|
CD1
|
A:LEU58
|
3.9
|
29.0
|
0.5
|
CD1
|
A:LEU50
|
3.9
|
41.9
|
1.0
|
C11
|
A:MLJ402
|
4.0
|
21.7
|
0.4
|
HD12
|
A:LEU50
|
4.0
|
50.3
|
1.0
|
C
|
A:LEU58
|
4.0
|
19.3
|
1.0
|
HD21
|
A:LEU58
|
4.0
|
39.3
|
0.5
|
C08
|
A:MLJ402
|
4.0
|
25.1
|
0.4
|
HA
|
A:ALA59
|
4.1
|
20.8
|
1.0
|
C11
|
A:MLJ402
|
4.1
|
22.4
|
0.6
|
CA
|
A:LEU58
|
4.1
|
20.5
|
0.5
|
CA
|
A:LEU58
|
4.1
|
20.3
|
0.5
|
CG
|
A:LEU58
|
4.1
|
23.6
|
0.5
|
CB
|
A:ALA55
|
4.3
|
19.1
|
1.0
|
CA
|
A:ALA59
|
4.3
|
17.4
|
1.0
|
H111
|
A:MLJ402
|
4.3
|
26.9
|
0.6
|
H111
|
A:MLJ402
|
4.4
|
26.1
|
0.4
|
H
|
A:LEU58
|
4.4
|
21.9
|
1.0
|
H081
|
A:MLJ402
|
4.4
|
30.2
|
0.4
|
HE2
|
A:PHE62
|
4.5
|
74.5
|
1.0
|
CB
|
A:ALA59
|
4.5
|
17.9
|
1.0
|
HB2
|
A:ALA55
|
4.6
|
22.9
|
1.0
|
HD2
|
A:PHE62
|
4.6
|
67.0
|
1.0
|
HG
|
A:LEU58
|
4.6
|
28.4
|
0.5
|
C08
|
A:MLJ402
|
4.6
|
22.7
|
0.6
|
N
|
A:LEU58
|
4.7
|
18.2
|
1.0
|
O
|
A:LEU58
|
4.7
|
19.5
|
1.0
|
HD11
|
A:LEU58
|
4.8
|
34.8
|
0.5
|
O
|
A:SER54
|
4.8
|
19.0
|
1.0
|
CE2
|
A:PHE62
|
4.8
|
62.0
|
1.0
|
C10
|
A:MLJ402
|
4.9
|
22.1
|
0.4
|
HA
|
A:LEU58
|
4.9
|
24.4
|
1.0
|
H271
|
A:MLJ402
|
4.9
|
20.2
|
0.6
|
CD2
|
A:PHE62
|
4.9
|
55.9
|
1.0
|
HB3
|
A:ALA59
|
5.0
|
21.5
|
1.0
|
C09
|
A:MLJ402
|
5.0
|
23.4
|
0.4
|
N
|
A:ALA55
|
5.0
|
18.5
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 5k9c
Go back to
Fluorine Binding Sites List in 5k9c
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human Dihydroorotate Dehydrogenase with ML390
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 Dihydroorotate Dehydrogenase with ML390 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:32.0
occ:0.60
|
F04
|
A:MLJ402
|
0.0
|
32.0
|
0.6
|
O05
|
A:MLJ402
|
1.1
|
28.8
|
0.4
|
C02
|
A:MLJ402
|
1.4
|
34.0
|
0.6
|
C02
|
A:MLJ402
|
1.4
|
34.3
|
0.4
|
F04
|
A:MLJ402
|
1.8
|
34.8
|
0.4
|
C06
|
A:MLJ402
|
1.9
|
29.1
|
0.4
|
F03
|
A:MLJ402
|
2.1
|
33.2
|
0.4
|
F01
|
A:MLJ402
|
2.2
|
36.0
|
0.6
|
F03
|
A:MLJ402
|
2.2
|
32.0
|
0.6
|
O05
|
A:MLJ402
|
2.3
|
31.5
|
0.6
|
HB2
|
A:ALA59
|
2.3
|
21.5
|
1.0
|
C11
|
A:MLJ402
|
2.7
|
21.7
|
0.4
|
F01
|
A:MLJ402
|
2.7
|
29.7
|
0.4
|
C06
|
A:MLJ402
|
2.8
|
28.6
|
0.6
|
C07
|
A:MLJ402
|
2.8
|
25.7
|
0.4
|
H111
|
A:MLJ402
|
2.8
|
26.1
|
0.4
|
H071
|
A:MLJ402
|
3.0
|
30.9
|
0.4
|
H111
|
A:MLJ402
|
3.0
|
26.9
|
0.6
|
HA
|
A:ALA59
|
3.1
|
20.8
|
1.0
|
O
|
A:ALA55
|
3.1
|
18.6
|
1.0
|
C11
|
A:MLJ402
|
3.1
|
22.4
|
0.6
|
CB
|
A:ALA59
|
3.1
|
17.9
|
1.0
|
H
|
A:ALA59
|
3.2
|
21.5
|
1.0
|
N
|
A:ALA59
|
3.3
|
17.9
|
1.0
|
CA
|
A:ALA59
|
3.3
|
17.4
|
1.0
|
HB3
|
A:LEU58
|
3.5
|
29.6
|
0.5
|
HB2
|
A:LEU58
|
3.6
|
29.6
|
0.5
|
H271
|
A:MLJ402
|
3.7
|
20.2
|
0.6
|
HB1
|
A:ALA59
|
3.7
|
21.5
|
1.0
|
H271
|
A:MLJ402
|
3.7
|
21.5
|
0.4
|
C07
|
A:MLJ402
|
3.7
|
25.9
|
0.6
|
HB3
|
A:ALA59
|
3.8
|
21.5
|
1.0
|
HB1
|
A:ALA55
|
3.9
|
22.9
|
1.0
|
C10
|
A:MLJ402
|
3.9
|
22.1
|
0.4
|
HA
|
A:ALA55
|
4.0
|
22.8
|
1.0
|
H071
|
A:MLJ402
|
4.0
|
31.1
|
0.6
|
C08
|
A:MLJ402
|
4.0
|
25.1
|
0.4
|
C
|
A:ALA55
|
4.0
|
16.0
|
1.0
|
C
|
A:LEU58
|
4.1
|
19.3
|
1.0
|
HD23
|
A:LEU58
|
4.1
|
39.3
|
0.5
|
HB3
|
A:LEU58
|
4.2
|
29.6
|
0.5
|
C10
|
A:MLJ402
|
4.3
|
23.3
|
0.6
|
CB
|
A:LEU58
|
4.3
|
24.7
|
0.5
|
CB
|
A:LEU58
|
4.3
|
24.7
|
0.5
|
HG
|
A:LEU58
|
4.4
|
36.9
|
0.5
|
CA
|
A:ALA55
|
4.4
|
19.0
|
1.0
|
C27
|
A:MLJ402
|
4.4
|
16.9
|
0.6
|
HD2
|
A:PHE62
|
4.5
|
67.0
|
1.0
|
C09
|
A:MLJ402
|
4.5
|
23.4
|
0.4
|
C27
|
A:MLJ402
|
4.5
|
17.9
|
0.4
|
H101
|
A:MLJ402
|
4.6
|
26.6
|
0.4
|
CB
|
A:ALA55
|
4.6
|
19.1
|
1.0
|
H081
|
A:MLJ402
|
4.7
|
30.2
|
0.4
|
O
|
A:LEU58
|
4.7
|
19.5
|
1.0
|
C08
|
A:MLJ402
|
4.7
|
22.7
|
0.6
|
H261
|
A:MLJ402
|
4.7
|
20.7
|
0.6
|
CA
|
A:LEU58
|
4.8
|
20.5
|
0.5
|
CA
|
A:LEU58
|
4.8
|
20.3
|
0.5
|
CG
|
A:LEU58
|
4.8
|
30.7
|
0.5
|
H101
|
A:MLJ402
|
4.8
|
27.9
|
0.6
|
C
|
A:ALA59
|
4.8
|
17.0
|
1.0
|
HD13
|
A:LEU50
|
4.9
|
50.3
|
1.0
|
CD2
|
A:LEU58
|
4.9
|
32.8
|
0.5
|
HE1
|
A:MET43
|
4.9
|
44.5
|
0.9
|
H281
|
A:MLJ402
|
4.9
|
21.5
|
0.4
|
C09
|
A:MLJ402
|
5.0
|
21.1
|
0.6
|
|
Reference:
T.A.Lewis,
D.B.Sykes,
J.M.Law,
B.Munoz,
J.K.Rustiguel,
M.C.Nonato,
D.T.Scadden,
S.L.Schreiber.
Development of ML390: A Human Dhodh Inhibitor That Induces Differentiation in Acute Myeloid Leukemia. Acs Med Chem Lett V. 7 1112 2016.
ISSN: ISSN 1948-5875
PubMed: 27994748
DOI: 10.1021/ACSMEDCHEMLETT.6B00316
Page generated: Thu Aug 1 10:52:09 2024
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