Fluorine in PDB 4rx0: Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
Enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265:
1.3.5.2;
Protein crystallography data
The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265, PDB code: 4rx0
was solved by
X.Deng,
M.Phillips,
D.Tomchick,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
37.00 /
2.25
|
|
Space group
|
P 64
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
85.933,
85.933,
138.425,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
16.3 /
18
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
(pdb code 4rx0). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the
Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265, PDB code: 4rx0:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
Fluorine binding site 1 out
of 7 in 4rx0
Go back to
Fluorine Binding Sites List in 4rx0
Fluorine binding site 1 out
of 7 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
 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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:59.8
occ:0.70
|
F7
|
A:D651001
|
0.0
|
59.8
|
0.7
|
|
S1
|
A:D651001
|
1.6
|
60.0
|
0.7
|
|
F3
|
A:D651001
|
2.3
|
59.6
|
0.7
|
|
F6
|
A:D651001
|
2.3
|
59.7
|
0.7
|
|
F5
|
A:D651001
|
2.3
|
59.4
|
0.7
|
|
C5
|
A:D651001
|
2.3
|
51.1
|
0.7
|
|
H3
|
A:D651001
|
2.3
|
55.8
|
0.3
|
|
C5
|
A:D651001
|
2.4
|
51.1
|
0.3
|
|
H3
|
A:D651001
|
2.5
|
55.8
|
0.7
|
|
C6
|
A:D651001
|
2.6
|
46.5
|
0.3
|
|
C6
|
A:D651001
|
2.7
|
46.5
|
0.7
|
|
HG2
|
A:MET536
|
2.8
|
33.5
|
1.0
|
|
HD22
|
A:LEU531
|
3.1
|
32.2
|
1.0
|
|
F4
|
A:D651001
|
3.2
|
59.5
|
0.7
|
|
HD11
|
A:LEU240
|
3.2
|
13.9
|
1.0
|
|
C4
|
A:D651001
|
3.4
|
46.5
|
0.7
|
|
HA
|
A:MET536
|
3.4
|
33.1
|
1.0
|
|
HD13
|
A:LEU240
|
3.5
|
13.9
|
1.0
|
|
C4
|
A:D651001
|
3.6
|
46.5
|
0.3
|
|
CG
|
A:MET536
|
3.7
|
27.9
|
1.0
|
|
CD1
|
A:LEU240
|
3.7
|
11.6
|
1.0
|
|
HB3
|
A:LEU531
|
3.7
|
17.8
|
1.0
|
|
HG3
|
A:MET536
|
3.8
|
33.5
|
1.0
|
|
H1
|
A:D651001
|
3.8
|
55.8
|
0.7
|
|
C1
|
A:D651001
|
3.9
|
46.5
|
0.3
|
|
HD12
|
A:LEU240
|
3.9
|
13.9
|
1.0
|
|
HZ
|
A:PHE227
|
3.9
|
15.9
|
1.0
|
|
C1
|
A:D651001
|
3.9
|
46.5
|
0.7
|
|
H1
|
A:D651001
|
3.9
|
55.8
|
0.3
|
|
HD13
|
A:LEU531
|
4.0
|
20.1
|
1.0
|
|
CD2
|
A:LEU531
|
4.1
|
26.8
|
1.0
|
|
CA
|
A:MET536
|
4.2
|
27.6
|
1.0
|
|
HE2
|
A:MET536
|
4.3
|
49.2
|
1.0
|
|
H4
|
A:D651001
|
4.4
|
55.8
|
0.3
|
|
CB
|
A:MET536
|
4.4
|
31.8
|
1.0
|
|
HD23
|
A:LEU531
|
4.5
|
32.2
|
1.0
|
|
C3
|
A:D651001
|
4.5
|
46.5
|
0.7
|
|
N
|
A:MET536
|
4.5
|
19.5
|
1.0
|
|
HD21
|
A:LEU531
|
4.6
|
32.2
|
1.0
|
|
C3
|
A:D651001
|
4.6
|
46.5
|
0.3
|
|
HD11
|
A:LEU172
|
4.6
|
31.9
|
1.0
|
|
H4
|
A:D651001
|
4.6
|
55.8
|
0.7
|
|
CB
|
A:LEU531
|
4.6
|
14.8
|
1.0
|
|
HB3
|
A:MET536
|
4.6
|
38.2
|
1.0
|
|
C2
|
A:D651001
|
4.7
|
47.0
|
0.3
|
|
CZ
|
A:PHE227
|
4.7
|
13.2
|
1.0
|
|
CG
|
A:LEU531
|
4.7
|
14.0
|
1.0
|
|
C
|
A:GLY535
|
4.7
|
15.9
|
1.0
|
|
C2
|
A:D651001
|
4.7
|
47.0
|
0.7
|
|
HD13
|
A:LEU197
|
4.7
|
36.5
|
1.0
|
|
CD1
|
A:LEU531
|
4.7
|
16.8
|
1.0
|
|
HD13
|
A:LEU172
|
4.8
|
31.9
|
1.0
|
|
O
|
A:GLY535
|
4.8
|
17.0
|
1.0
|
|
HE1
|
A:PHE227
|
4.9
|
14.4
|
1.0
|
|
HG12
|
A:ILE237
|
4.9
|
23.2
|
1.0
|
|
SD
|
A:MET536
|
4.9
|
25.6
|
1.0
|
|
H
|
A:MET536
|
4.9
|
23.4
|
1.0
|
|
HA2
|
A:GLY535
|
4.9
|
23.9
|
1.0
|
|
CE
|
A:MET536
|
5.0
|
41.0
|
1.0
|
|
O
|
A:LEU531
|
5.0
|
19.4
|
1.0
|
|
Fluorine binding site 2 out
of 7 in 4rx0
Go back to
Fluorine Binding Sites List in 4rx0
Fluorine binding site 2 out
of 7 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
 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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:59.5
occ:0.70
|
F4
|
A:D651001
|
0.0
|
59.5
|
0.7
|
|
S1
|
A:D651001
|
1.6
|
60.0
|
0.7
|
|
C5
|
A:D651001
|
2.2
|
51.1
|
0.3
|
|
F3
|
A:D651001
|
2.2
|
59.6
|
0.7
|
|
F5
|
A:D651001
|
2.3
|
59.4
|
0.7
|
|
F6
|
A:D651001
|
2.3
|
59.7
|
0.7
|
|
HB3
|
A:PHE188
|
2.3
|
32.4
|
1.0
|
|
C5
|
A:D651001
|
2.3
|
51.1
|
0.7
|
|
H1
|
A:D651001
|
2.4
|
55.8
|
0.3
|
|
C4
|
A:D651001
|
2.5
|
46.5
|
0.3
|
|
H1
|
A:D651001
|
2.6
|
55.8
|
0.7
|
|
C4
|
A:D651001
|
2.7
|
46.5
|
0.7
|
|
HD11
|
A:LEU197
|
3.2
|
36.5
|
1.0
|
|
F7
|
A:D651001
|
3.2
|
59.8
|
0.7
|
|
CB
|
A:PHE188
|
3.2
|
27.0
|
1.0
|
|
HD13
|
A:LEU197
|
3.2
|
36.5
|
1.0
|
|
C6
|
A:D651001
|
3.4
|
46.5
|
0.3
|
|
C6
|
A:D651001
|
3.4
|
46.5
|
0.7
|
|
O
|
A:PHE188
|
3.5
|
21.9
|
1.0
|
|
HE2
|
A:MET536
|
3.5
|
49.2
|
1.0
|
|
HB2
|
A:PHE188
|
3.5
|
32.4
|
1.0
|
|
CD1
|
A:LEU197
|
3.7
|
30.4
|
1.0
|
|
H3
|
A:D651001
|
3.7
|
55.8
|
0.3
|
|
C
|
A:PHE188
|
3.7
|
17.4
|
1.0
|
|
H3
|
A:D651001
|
3.8
|
55.8
|
0.7
|
|
HD1
|
A:PHE188
|
3.8
|
40.0
|
1.0
|
|
C3
|
A:D651001
|
3.8
|
46.5
|
0.3
|
|
C3
|
A:D651001
|
4.0
|
46.5
|
0.7
|
|
CA
|
A:PHE188
|
4.0
|
18.1
|
1.0
|
|
CG
|
A:PHE188
|
4.1
|
31.7
|
1.0
|
|
HD12
|
A:LEU197
|
4.2
|
36.5
|
1.0
|
|
HG2
|
A:MET536
|
4.2
|
33.5
|
1.0
|
|
HD21
|
A:LEU197
|
4.3
|
31.0
|
1.0
|
|
CD1
|
A:PHE188
|
4.3
|
33.3
|
1.0
|
|
HD22
|
A:LEU197
|
4.3
|
31.0
|
1.0
|
|
HA
|
A:PHE188
|
4.3
|
21.7
|
1.0
|
|
C1
|
A:D651001
|
4.4
|
46.5
|
0.3
|
|
N
|
A:LEU189
|
4.4
|
23.4
|
1.0
|
|
H2
|
A:D651001
|
4.4
|
55.8
|
0.3
|
|
CE
|
A:MET536
|
4.4
|
41.0
|
1.0
|
|
C1
|
A:D651001
|
4.5
|
46.5
|
0.7
|
|
HD11
|
A:LEU240
|
4.5
|
13.9
|
1.0
|
|
HA
|
A:LEU189
|
4.6
|
22.9
|
1.0
|
|
C2
|
A:D651001
|
4.6
|
47.0
|
0.3
|
|
CD2
|
A:LEU197
|
4.6
|
25.8
|
1.0
|
|
H2
|
A:D651001
|
4.7
|
55.8
|
0.7
|
|
HG
|
A:CYS233
|
4.7
|
26.7
|
1.0
|
|
C2
|
A:D651001
|
4.7
|
47.0
|
0.7
|
|
HZ
|
A:PHE227
|
4.8
|
15.9
|
1.0
|
|
CG
|
A:LEU197
|
4.8
|
26.0
|
1.0
|
|
HD11
|
A:LEU172
|
4.8
|
31.9
|
1.0
|
|
H
|
A:LEU189
|
4.8
|
28.0
|
1.0
|
|
HE1
|
A:PHE227
|
4.8
|
14.4
|
1.0
|
|
HE1
|
A:MET536
|
4.8
|
49.2
|
1.0
|
|
HG12
|
A:ILE237
|
4.9
|
23.2
|
1.0
|
|
HE3
|
A:MET536
|
5.0
|
49.2
|
1.0
|
|
CG
|
A:MET536
|
5.0
|
27.9
|
1.0
|
|
Fluorine binding site 3 out
of 7 in 4rx0
Go back to
Fluorine Binding Sites List in 4rx0
Fluorine binding site 3 out
of 7 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
 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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:59.4
occ:0.70
|
F5
|
A:D651001
|
0.0
|
59.4
|
0.7
|
|
S1
|
A:D651001
|
1.6
|
60.0
|
0.7
|
|
F4
|
A:D651001
|
2.3
|
59.5
|
0.7
|
|
F3
|
A:D651001
|
2.3
|
59.6
|
0.7
|
|
F6
|
A:D651001
|
2.3
|
59.7
|
0.7
|
|
F7
|
A:D651001
|
2.3
|
59.8
|
0.7
|
|
HD11
|
A:LEU240
|
2.4
|
13.9
|
1.0
|
|
HD13
|
A:LEU197
|
2.5
|
36.5
|
1.0
|
|
HG2
|
A:MET536
|
2.6
|
33.5
|
1.0
|
|
C5
|
A:D651001
|
3.2
|
51.1
|
0.3
|
|
C5
|
A:D651001
|
3.2
|
51.1
|
0.7
|
|
CD1
|
A:LEU240
|
3.3
|
11.6
|
1.0
|
|
HE2
|
A:MET536
|
3.3
|
49.2
|
1.0
|
|
CD1
|
A:LEU197
|
3.3
|
30.4
|
1.0
|
|
HD11
|
A:LEU197
|
3.5
|
36.5
|
1.0
|
|
CG
|
A:MET536
|
3.5
|
27.9
|
1.0
|
|
HD12
|
A:LEU240
|
3.6
|
13.9
|
1.0
|
|
HD13
|
A:LEU240
|
3.6
|
13.9
|
1.0
|
|
HD12
|
A:LEU197
|
3.8
|
36.5
|
1.0
|
|
SD
|
A:MET536
|
3.9
|
25.6
|
1.0
|
|
H3
|
A:D651001
|
3.9
|
55.8
|
0.3
|
|
HD21
|
A:LEU240
|
3.9
|
33.9
|
1.0
|
|
HG3
|
A:MET536
|
4.0
|
33.5
|
1.0
|
|
HD22
|
A:LEU197
|
4.0
|
31.0
|
1.0
|
|
H3
|
A:D651001
|
4.0
|
55.8
|
0.7
|
|
CE
|
A:MET536
|
4.0
|
41.0
|
1.0
|
|
C6
|
A:D651001
|
4.0
|
46.5
|
0.3
|
|
H1
|
A:D651001
|
4.0
|
55.8
|
0.3
|
|
H1
|
A:D651001
|
4.1
|
55.8
|
0.7
|
|
C6
|
A:D651001
|
4.1
|
46.5
|
0.7
|
|
C4
|
A:D651001
|
4.1
|
46.5
|
0.3
|
|
C4
|
A:D651001
|
4.1
|
46.5
|
0.7
|
|
HB3
|
A:LEU197
|
4.3
|
29.7
|
1.0
|
|
CG
|
A:LEU240
|
4.3
|
11.5
|
1.0
|
|
HB3
|
A:PHE188
|
4.4
|
32.4
|
1.0
|
|
HA
|
A:MET536
|
4.4
|
33.1
|
1.0
|
|
HG
|
A:LEU240
|
4.4
|
13.8
|
1.0
|
|
HB3
|
A:MET536
|
4.4
|
38.2
|
1.0
|
|
CG
|
A:LEU197
|
4.4
|
26.0
|
1.0
|
|
HG12
|
A:ILE237
|
4.5
|
23.2
|
1.0
|
|
CB
|
A:MET536
|
4.5
|
31.8
|
1.0
|
|
CD2
|
A:LEU240
|
4.5
|
28.2
|
1.0
|
|
CD2
|
A:LEU197
|
4.6
|
25.8
|
1.0
|
|
HE1
|
A:MET536
|
4.6
|
49.2
|
1.0
|
|
HE3
|
A:MET536
|
4.6
|
49.2
|
1.0
|
|
HD21
|
A:LEU197
|
4.7
|
31.0
|
1.0
|
|
HD22
|
A:LEU240
|
4.8
|
33.9
|
1.0
|
|
HA
|
A:ILE237
|
4.8
|
13.6
|
1.0
|
|
CB
|
A:LEU197
|
4.9
|
24.8
|
1.0
|
|
CA
|
A:MET536
|
5.0
|
27.6
|
1.0
|
|
Fluorine binding site 4 out
of 7 in 4rx0
Go back to
Fluorine Binding Sites List in 4rx0
Fluorine binding site 4 out
of 7 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
 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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:59.6
occ:0.70
|
F3
|
A:D651001
|
0.0
|
59.6
|
0.7
|
|
S1
|
A:D651001
|
1.6
|
60.0
|
0.7
|
|
H3
|
A:D651001
|
2.2
|
55.8
|
0.3
|
|
H3
|
A:D651001
|
2.2
|
55.8
|
0.7
|
|
F4
|
A:D651001
|
2.2
|
59.5
|
0.7
|
|
F5
|
A:D651001
|
2.3
|
59.4
|
0.7
|
|
F7
|
A:D651001
|
2.3
|
59.8
|
0.7
|
|
C5
|
A:D651001
|
2.3
|
51.1
|
0.3
|
|
C5
|
A:D651001
|
2.3
|
51.1
|
0.7
|
|
HE2
|
A:MET536
|
2.3
|
49.2
|
1.0
|
|
C6
|
A:D651001
|
2.5
|
46.5
|
0.3
|
|
HG2
|
A:MET536
|
2.5
|
33.5
|
1.0
|
|
C6
|
A:D651001
|
2.5
|
46.5
|
0.7
|
|
HG3
|
A:MET536
|
3.0
|
33.5
|
1.0
|
|
CG
|
A:MET536
|
3.1
|
27.9
|
1.0
|
|
CE
|
A:MET536
|
3.1
|
41.0
|
1.0
|
|
F6
|
A:D651001
|
3.2
|
59.7
|
0.7
|
|
HD11
|
A:LEU172
|
3.3
|
31.9
|
1.0
|
|
HE3
|
A:MET536
|
3.4
|
49.2
|
1.0
|
|
HB3
|
A:PHE188
|
3.4
|
32.4
|
1.0
|
|
HD13
|
A:LEU172
|
3.4
|
31.9
|
1.0
|
|
C4
|
A:D651001
|
3.5
|
46.5
|
0.3
|
|
C4
|
A:D651001
|
3.6
|
46.5
|
0.7
|
|
CD1
|
A:LEU172
|
3.6
|
26.6
|
1.0
|
|
HD12
|
A:LEU172
|
3.7
|
31.9
|
1.0
|
|
SD
|
A:MET536
|
3.7
|
25.6
|
1.0
|
|
C1
|
A:D651001
|
3.8
|
46.5
|
0.3
|
|
HD1
|
A:PHE188
|
3.8
|
40.0
|
1.0
|
|
C1
|
A:D651001
|
3.8
|
46.5
|
0.7
|
|
H1
|
A:D651001
|
3.9
|
55.8
|
0.3
|
|
HE1
|
A:MET536
|
3.9
|
49.2
|
1.0
|
|
HD13
|
A:LEU197
|
4.0
|
36.5
|
1.0
|
|
H1
|
A:D651001
|
4.0
|
55.8
|
0.7
|
|
CD1
|
A:PHE188
|
4.1
|
33.3
|
1.0
|
|
CB
|
A:PHE188
|
4.2
|
27.0
|
1.0
|
|
HD11
|
A:LEU240
|
4.3
|
13.9
|
1.0
|
|
H4
|
A:D651001
|
4.3
|
55.8
|
0.3
|
|
HD22
|
A:LEU197
|
4.3
|
31.0
|
1.0
|
|
CG
|
A:PHE188
|
4.3
|
31.7
|
1.0
|
|
H4
|
A:D651001
|
4.4
|
55.8
|
0.7
|
|
HA
|
A:MET536
|
4.4
|
33.1
|
1.0
|
|
HB2
|
A:PHE188
|
4.5
|
32.4
|
1.0
|
|
CB
|
A:MET536
|
4.5
|
31.8
|
1.0
|
|
C3
|
A:D651001
|
4.5
|
46.5
|
0.3
|
|
C3
|
A:D651001
|
4.6
|
46.5
|
0.7
|
|
C2
|
A:D651001
|
4.6
|
47.0
|
0.3
|
|
HD11
|
A:LEU197
|
4.6
|
36.5
|
1.0
|
|
C2
|
A:D651001
|
4.7
|
47.0
|
0.7
|
|
CD1
|
A:LEU197
|
4.8
|
30.4
|
1.0
|
|
CA
|
A:MET536
|
4.8
|
27.6
|
1.0
|
|
HB3
|
A:MET536
|
4.8
|
38.2
|
1.0
|
|
H
|
A:MET536
|
4.9
|
23.4
|
1.0
|
|
N
|
A:MET536
|
4.9
|
19.5
|
1.0
|
|
HD21
|
A:LEU197
|
4.9
|
31.0
|
1.0
|
|
CE1
|
A:PHE188
|
4.9
|
32.7
|
1.0
|
|
Fluorine binding site 5 out
of 7 in 4rx0
Go back to
Fluorine Binding Sites List in 4rx0
Fluorine binding site 5 out
of 7 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
 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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:59.7
occ:0.70
|
F6
|
A:D651001
|
0.0
|
59.7
|
0.7
|
|
S1
|
A:D651001
|
1.6
|
60.0
|
0.7
|
|
H1
|
A:D651001
|
2.2
|
55.8
|
0.7
|
|
F4
|
A:D651001
|
2.3
|
59.5
|
0.7
|
|
F5
|
A:D651001
|
2.3
|
59.4
|
0.7
|
|
F7
|
A:D651001
|
2.3
|
59.8
|
0.7
|
|
C5
|
A:D651001
|
2.3
|
51.1
|
0.3
|
|
C5
|
A:D651001
|
2.3
|
51.1
|
0.7
|
|
H1
|
A:D651001
|
2.4
|
55.8
|
0.3
|
|
C4
|
A:D651001
|
2.6
|
46.5
|
0.7
|
|
C4
|
A:D651001
|
2.6
|
46.5
|
0.3
|
|
HG12
|
A:ILE237
|
3.1
|
23.2
|
1.0
|
|
F3
|
A:D651001
|
3.2
|
59.6
|
0.7
|
|
HE1
|
A:PHE227
|
3.2
|
14.4
|
1.0
|
|
HZ
|
A:PHE227
|
3.3
|
15.9
|
1.0
|
|
C6
|
A:D651001
|
3.4
|
46.5
|
0.3
|
|
C6
|
A:D651001
|
3.5
|
46.5
|
0.7
|
|
HD11
|
A:LEU240
|
3.6
|
13.9
|
1.0
|
|
H3
|
A:D651001
|
3.8
|
55.8
|
0.3
|
|
CE1
|
A:PHE227
|
3.9
|
12.0
|
1.0
|
|
C3
|
A:D651001
|
3.9
|
46.5
|
0.7
|
|
C3
|
A:D651001
|
3.9
|
46.5
|
0.3
|
|
HD12
|
A:LEU240
|
3.9
|
13.9
|
1.0
|
|
CZ
|
A:PHE227
|
3.9
|
13.2
|
1.0
|
|
CG1
|
A:ILE237
|
4.0
|
19.3
|
1.0
|
|
H3
|
A:D651001
|
4.0
|
55.8
|
0.7
|
|
HD13
|
A:LEU197
|
4.1
|
36.5
|
1.0
|
|
HG13
|
A:ILE237
|
4.1
|
23.2
|
1.0
|
|
HD11
|
A:ILE237
|
4.1
|
26.6
|
1.0
|
|
CD1
|
A:LEU240
|
4.1
|
11.6
|
1.0
|
|
HD13
|
A:LEU531
|
4.2
|
20.1
|
1.0
|
|
HB3
|
A:PHE188
|
4.3
|
32.4
|
1.0
|
|
HG2
|
A:MET536
|
4.4
|
33.5
|
1.0
|
|
HD13
|
A:LEU240
|
4.4
|
13.9
|
1.0
|
|
HD11
|
A:LEU197
|
4.5
|
36.5
|
1.0
|
|
H2
|
A:D651001
|
4.5
|
55.8
|
0.7
|
|
H2
|
A:D651001
|
4.5
|
55.8
|
0.3
|
|
C1
|
A:D651001
|
4.5
|
46.5
|
0.3
|
|
CD1
|
A:ILE237
|
4.5
|
22.1
|
1.0
|
|
C1
|
A:D651001
|
4.6
|
46.5
|
0.7
|
|
HA
|
A:ILE237
|
4.6
|
13.6
|
1.0
|
|
HD22
|
A:LEU531
|
4.6
|
32.2
|
1.0
|
|
CD1
|
A:LEU197
|
4.7
|
30.4
|
1.0
|
|
C2
|
A:D651001
|
4.7
|
47.0
|
0.3
|
|
HG23
|
A:ILE237
|
4.7
|
29.6
|
1.0
|
|
HD13
|
A:ILE237
|
4.7
|
26.6
|
1.0
|
|
C2
|
A:D651001
|
4.7
|
47.0
|
0.7
|
|
HG
|
A:CYS233
|
4.8
|
26.7
|
1.0
|
|
HD12
|
A:LEU197
|
4.8
|
36.5
|
1.0
|
|
HD23
|
A:LEU189
|
4.9
|
18.8
|
1.0
|
|
HB3
|
A:LEU531
|
4.9
|
17.8
|
1.0
|
|
Fluorine binding site 6 out
of 7 in 4rx0
Go back to
Fluorine Binding Sites List in 4rx0
Fluorine binding site 6 out
of 7 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
 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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:53.0
occ:0.70
|
F1
|
A:D651001
|
0.0
|
53.0
|
0.7
|
|
C13
|
A:D651001
|
1.3
|
46.5
|
0.7
|
|
C13
|
A:D651001
|
1.3
|
46.5
|
0.3
|
|
F2
|
A:D651001
|
2.2
|
66.4
|
0.7
|
|
C12
|
A:D651001
|
2.2
|
46.5
|
0.3
|
|
C12
|
A:D651001
|
2.3
|
46.5
|
0.7
|
|
C14
|
A:D651001
|
2.3
|
46.5
|
0.7
|
|
C14
|
A:D651001
|
2.4
|
46.5
|
0.3
|
|
H12
|
A:D651001
|
2.5
|
55.8
|
0.7
|
|
H12
|
A:D651001
|
2.5
|
55.8
|
0.3
|
|
H10
|
A:D651001
|
2.6
|
55.8
|
0.7
|
|
N3
|
A:D651001
|
2.6
|
46.5
|
0.3
|
|
N3
|
A:D651001
|
2.6
|
46.5
|
0.7
|
|
H10
|
A:D651001
|
2.7
|
55.8
|
0.3
|
|
HG21
|
A:ILE263
|
3.1
|
31.0
|
1.0
|
|
H11
|
A:D651001
|
3.2
|
55.8
|
0.3
|
|
HB2
|
A:HIS185
|
3.2
|
21.0
|
1.0
|
|
H11
|
A:D651001
|
3.2
|
55.8
|
0.7
|
|
HD13
|
A:ILE263
|
3.4
|
21.0
|
1.0
|
|
N4
|
A:D651001
|
3.5
|
46.5
|
0.3
|
|
N4
|
A:D651001
|
3.6
|
46.5
|
0.7
|
|
HD12
|
A:ILE263
|
3.8
|
21.0
|
1.0
|
|
HE1
|
A:TYR528
|
3.8
|
19.0
|
1.0
|
|
HM73
|
A:FMN1002
|
3.9
|
37.9
|
1.0
|
|
HM71
|
A:FMN1002
|
3.9
|
37.9
|
1.0
|
|
CB
|
A:HIS185
|
4.0
|
17.5
|
1.0
|
|
N2
|
A:D651001
|
4.0
|
46.5
|
0.3
|
|
N2
|
A:D651001
|
4.0
|
46.5
|
0.7
|
|
CG
|
A:HIS185
|
4.0
|
17.0
|
1.0
|
|
CD1
|
A:ILE263
|
4.0
|
17.5
|
1.0
|
|
CG2
|
A:ILE263
|
4.0
|
25.8
|
1.0
|
|
ND1
|
A:HIS185
|
4.1
|
16.9
|
1.0
|
|
OH
|
A:TYR528
|
4.2
|
25.9
|
1.0
|
|
HA
|
A:GLU182
|
4.2
|
27.9
|
1.0
|
|
HG22
|
A:ILE263
|
4.2
|
31.0
|
1.0
|
|
H5
|
A:D651001
|
4.3
|
63.3
|
0.7
|
|
HB3
|
A:HIS185
|
4.3
|
21.0
|
1.0
|
|
O
|
A:GLY181
|
4.4
|
29.4
|
1.0
|
|
C11
|
A:D651001
|
4.4
|
46.5
|
0.3
|
|
C11
|
A:D651001
|
4.4
|
46.5
|
0.7
|
|
C7M
|
A:FMN1002
|
4.4
|
31.6
|
1.0
|
|
H5
|
A:D651001
|
4.4
|
63.3
|
0.3
|
|
HG21
|
A:VAL532
|
4.5
|
33.3
|
1.0
|
|
HB
|
A:ILE263
|
4.5
|
26.0
|
1.0
|
|
C
|
A:GLY181
|
4.6
|
25.1
|
1.0
|
|
HG22
|
A:VAL532
|
4.6
|
33.3
|
1.0
|
|
HM83
|
A:FMN1002
|
4.6
|
56.8
|
1.0
|
|
HD13
|
A:ILE272
|
4.6
|
23.6
|
1.0
|
|
CE1
|
A:TYR528
|
4.6
|
15.9
|
1.0
|
|
CD2
|
A:HIS185
|
4.6
|
20.6
|
1.0
|
|
HA3
|
A:GLY181
|
4.7
|
26.2
|
1.0
|
|
HG23
|
A:ILE263
|
4.7
|
31.0
|
1.0
|
|
HD11
|
A:ILE263
|
4.7
|
21.0
|
1.0
|
|
CE1
|
A:HIS185
|
4.7
|
16.5
|
1.0
|
|
HG21
|
A:ILE272
|
4.7
|
32.9
|
1.0
|
|
CB
|
A:ILE263
|
4.8
|
21.6
|
1.0
|
|
HH
|
A:TYR528
|
4.8
|
31.1
|
1.0
|
|
N
|
A:GLU182
|
4.8
|
25.7
|
1.0
|
|
CZ
|
A:TYR528
|
4.9
|
15.8
|
1.0
|
|
HD3
|
A:ARG265
|
4.9
|
33.8
|
1.0
|
|
CA
|
A:GLU182
|
4.9
|
23.2
|
1.0
|
|
H
|
A:HIS185
|
5.0
|
22.5
|
1.0
|
|
CG2
|
A:VAL532
|
5.0
|
27.8
|
1.0
|
|
HM72
|
A:FMN1002
|
5.0
|
37.9
|
1.0
|
|
Fluorine binding site 7 out
of 7 in 4rx0
Go back to
Fluorine Binding Sites List in 4rx0
Fluorine binding site 7 out
of 7 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM265 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:66.4
occ:0.70
|
F2
|
A:D651001
|
0.0
|
66.4
|
0.7
|
|
C13
|
A:D651001
|
1.3
|
46.5
|
0.3
|
|
C13
|
A:D651001
|
1.3
|
46.5
|
0.7
|
|
F1
|
A:D651001
|
2.2
|
53.0
|
0.7
|
|
C12
|
A:D651001
|
2.2
|
46.5
|
0.3
|
|
C12
|
A:D651001
|
2.3
|
46.5
|
0.7
|
|
C14
|
A:D651001
|
2.3
|
46.5
|
0.7
|
|
C14
|
A:D651001
|
2.4
|
46.5
|
0.3
|
|
HA3
|
A:GLY181
|
2.5
|
26.2
|
1.0
|
|
H10
|
A:D651001
|
2.6
|
55.8
|
0.7
|
|
H11
|
A:D651001
|
2.6
|
55.8
|
0.7
|
|
H11
|
A:D651001
|
2.7
|
55.8
|
0.3
|
|
H10
|
A:D651001
|
2.7
|
55.8
|
0.3
|
|
N4
|
A:D651001
|
2.8
|
46.5
|
0.3
|
|
C
|
A:GLY181
|
2.9
|
25.1
|
1.0
|
|
HG21
|
A:ILE263
|
2.9
|
31.0
|
1.0
|
|
N4
|
A:D651001
|
2.9
|
46.5
|
0.7
|
|
CA
|
A:GLY181
|
3.1
|
21.9
|
1.0
|
|
HB
|
A:ILE263
|
3.1
|
26.0
|
1.0
|
|
N
|
A:GLU182
|
3.2
|
25.7
|
1.0
|
|
H12
|
A:D651001
|
3.2
|
55.8
|
0.3
|
|
O
|
A:GLY181
|
3.2
|
29.4
|
1.0
|
|
H12
|
A:D651001
|
3.2
|
55.8
|
0.7
|
|
HD12
|
A:ILE263
|
3.3
|
21.0
|
1.0
|
|
N3
|
A:D651001
|
3.3
|
46.5
|
0.3
|
|
HA2
|
A:GLY181
|
3.4
|
26.2
|
1.0
|
|
HG22
|
A:ILE263
|
3.4
|
31.0
|
1.0
|
|
N3
|
A:D651001
|
3.4
|
46.5
|
0.7
|
|
HA
|
A:GLU182
|
3.4
|
27.9
|
1.0
|
|
H
|
A:GLU182
|
3.5
|
30.8
|
1.0
|
|
CG2
|
A:ILE263
|
3.5
|
25.8
|
1.0
|
|
HD13
|
A:ILE263
|
3.6
|
21.0
|
1.0
|
|
CB
|
A:ILE263
|
3.7
|
21.6
|
1.0
|
|
HB2
|
A:HIS185
|
3.7
|
21.0
|
1.0
|
|
HD3
|
A:ARG265
|
3.8
|
33.8
|
1.0
|
|
CD1
|
A:ILE263
|
3.9
|
17.5
|
1.0
|
|
CA
|
A:GLU182
|
3.9
|
23.2
|
1.0
|
|
C11
|
A:D651001
|
4.1
|
46.5
|
0.3
|
|
C11
|
A:D651001
|
4.1
|
46.5
|
0.7
|
|
HG2
|
A:ARG265
|
4.3
|
28.2
|
1.0
|
|
N2
|
A:D651001
|
4.3
|
46.5
|
0.3
|
|
HB2
|
A:GLU182
|
4.3
|
29.9
|
1.0
|
|
N2
|
A:D651001
|
4.3
|
46.5
|
0.7
|
|
HG3
|
A:ARG265
|
4.4
|
28.2
|
1.0
|
|
HG23
|
A:ILE263
|
4.4
|
31.0
|
1.0
|
|
CG1
|
A:ILE263
|
4.4
|
27.3
|
1.0
|
|
N
|
A:GLY181
|
4.4
|
27.4
|
1.0
|
|
CD
|
A:ARG265
|
4.5
|
28.1
|
1.0
|
|
H
|
A:GLY181
|
4.6
|
32.8
|
1.0
|
|
H
|
A:HIS185
|
4.6
|
22.5
|
1.0
|
|
CG
|
A:ARG265
|
4.6
|
23.5
|
1.0
|
|
CB
|
A:HIS185
|
4.7
|
17.5
|
1.0
|
|
CB
|
A:GLU182
|
4.7
|
24.9
|
1.0
|
|
HD11
|
A:ILE263
|
4.7
|
21.0
|
1.0
|
|
HB3
|
A:HIS185
|
4.8
|
21.0
|
1.0
|
|
NE
|
A:ARG265
|
4.9
|
26.6
|
1.0
|
|
HG13
|
A:ILE263
|
4.9
|
32.7
|
1.0
|
|
O
|
A:ILE263
|
4.9
|
25.0
|
1.0
|
|
O
|
A:HOH1109
|
5.0
|
15.7
|
1.0
|
|
C
|
A:ILE263
|
5.0
|
23.1
|
1.0
|
|
Reference:
M.A.Phillips,
J.Lotharius,
K.Marsh,
J.White,
A.Dayan,
K.L.White,
J.W.Njoroge,
F.El Mazouni,
Y.Lao,
S.Kokkonda,
D.R.Tomchick,
X.Deng,
T.Laird,
S.N.Bhatia,
S.March,
C.L.Ng,
D.A.Fidock,
S.Wittlin,
M.Lafuente-Monasterio,
F.J.Benito,
L.M.Alonso,
M.S.Martinez,
M.B.Jimenez-Diaz,
S.F.Bazaga,
I.Angulo-Barturen,
J.N.Haselden,
J.Louttit,
Y.Cui,
A.Sridhar,
A.M.Zeeman,
C.Kocken,
R.Sauerwein,
K.Dechering,
V.M.Avery,
S.Duffy,
M.Delves,
R.Sinden,
A.Ruecker,
K.S.Wickham,
R.Rochford,
J.Gahagen,
L.Iyer,
E.Riccio,
J.Mirsalis,
I.Bathhurst,
T.Rueckle,
X.Ding,
B.Campo,
D.Leroy,
M.J.Rogers,
P.K.Rathod,
J.N.Burrows,
S.A.Charman.
A Long-Duration Dihydroorotate Dehydrogenase Inhibitor (DSM265) For Prevention and Treatment of Malaria. Sci Transl Med V. 7 RA111 2015.
ISSN: ISSN 1946-6234
PubMed: 26180101
DOI: 10.1126/SCITRANSLMED.AAA6645
Page generated: Sun Dec 13 12:12:22 2020
|
