Fluorine in PDB 7ut5: Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
Enzymatic activity of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
All present enzymatic activity of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186:
1.3.5.2;
Protein crystallography data
The structure of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186, PDB code: 7ut5
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)
|
28.20 /
1.40
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
45.53,
89.77,
84.417,
90,
90.04,
90
|
|
R / Rfree (%)
|
16.6 /
17.4
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
(pdb code 7ut5). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the
Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186, PDB code: 7ut5:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 1 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:21.2
occ:1.00
|
F16
|
A:OBR1001
|
0.0
|
21.2
|
1.0
|
|
S15
|
A:OBR1001
|
1.5
|
20.0
|
1.0
|
|
F18
|
A:OBR1001
|
2.2
|
30.3
|
1.0
|
|
F19
|
A:OBR1001
|
2.2
|
24.3
|
1.0
|
|
F20
|
A:OBR1001
|
2.2
|
22.6
|
1.0
|
|
C14
|
A:OBR1001
|
2.3
|
17.7
|
1.0
|
|
H211
|
A:OBR1001
|
2.4
|
21.2
|
1.0
|
|
HD22
|
A:LEU26
|
2.6
|
34.0
|
1.0
|
|
C21
|
A:OBR1001
|
2.7
|
17.6
|
1.0
|
|
HG22
|
A:THR22
|
2.7
|
26.6
|
1.0
|
|
F17
|
A:OBR1001
|
3.0
|
20.7
|
1.0
|
|
HB2
|
A:LEU26
|
3.3
|
28.6
|
1.0
|
|
HD23
|
A:LEU23
|
3.4
|
29.2
|
1.0
|
|
CG2
|
A:THR22
|
3.5
|
22.2
|
1.0
|
|
C13
|
A:OBR1001
|
3.5
|
18.9
|
1.0
|
|
HD13
|
A:LEU26
|
3.6
|
38.0
|
1.0
|
|
CD2
|
A:LEU26
|
3.6
|
28.3
|
1.0
|
|
HG21
|
A:THR22
|
3.6
|
26.6
|
1.0
|
|
HG23
|
A:THR22
|
3.8
|
26.6
|
1.0
|
|
H131
|
A:OBR1001
|
3.9
|
22.6
|
1.0
|
|
C22
|
A:OBR1001
|
4.0
|
17.0
|
1.0
|
|
HA
|
A:LEU23
|
4.0
|
24.9
|
1.0
|
|
HD23
|
A:LEU26
|
4.0
|
34.0
|
1.0
|
|
CB
|
A:LEU26
|
4.0
|
23.8
|
1.0
|
|
HD21
|
A:LEU26
|
4.1
|
34.0
|
1.0
|
|
CG
|
A:LEU26
|
4.2
|
29.8
|
1.0
|
|
HB3
|
A:LEU26
|
4.2
|
28.6
|
1.0
|
|
HD21
|
A:LEU71
|
4.2
|
21.2
|
1.0
|
|
CD2
|
A:LEU23
|
4.3
|
24.3
|
1.0
|
|
CD1
|
A:LEU26
|
4.3
|
31.6
|
1.0
|
|
O
|
A:THR22
|
4.3
|
22.4
|
1.0
|
|
HD11
|
A:LEU74
|
4.4
|
31.4
|
1.0
|
|
HD21
|
A:LEU23
|
4.4
|
29.2
|
1.0
|
|
HD23
|
A:LEU71
|
4.5
|
21.2
|
1.0
|
|
HG3
|
A:PRO323
|
4.5
|
40.3
|
1.0
|
|
H221
|
A:OBR1001
|
4.5
|
20.4
|
1.0
|
|
HD21
|
A:LEU61
|
4.6
|
30.8
|
1.0
|
|
C
|
A:THR22
|
4.6
|
19.9
|
1.0
|
|
C12
|
A:OBR1001
|
4.6
|
18.4
|
1.0
|
|
HG
|
A:LEU23
|
4.6
|
25.3
|
1.0
|
|
HB
|
A:THR22
|
4.7
|
23.4
|
1.0
|
|
CB
|
A:THR22
|
4.7
|
19.5
|
1.0
|
|
HD11
|
A:LEU26
|
4.7
|
38.0
|
1.0
|
|
C11
|
A:OBR1001
|
4.8
|
18.0
|
1.0
|
|
CA
|
A:LEU23
|
4.8
|
20.8
|
1.0
|
|
CD2
|
A:LEU71
|
4.8
|
17.6
|
1.0
|
|
N
|
A:LEU23
|
4.8
|
18.3
|
1.0
|
|
HD22
|
A:LEU23
|
4.9
|
29.2
|
1.0
|
|
Fluorine binding site 2 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 2 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:20.7
occ:1.00
|
F17
|
A:OBR1001
|
0.0
|
20.7
|
1.0
|
|
S15
|
A:OBR1001
|
1.5
|
20.0
|
1.0
|
|
F18
|
A:OBR1001
|
2.1
|
30.3
|
1.0
|
|
F19
|
A:OBR1001
|
2.2
|
24.3
|
1.0
|
|
F20
|
A:OBR1001
|
2.2
|
22.6
|
1.0
|
|
C14
|
A:OBR1001
|
2.4
|
17.7
|
1.0
|
|
H131
|
A:OBR1001
|
2.5
|
22.6
|
1.0
|
|
HB3
|
A:LEU318
|
2.6
|
23.0
|
1.0
|
|
C13
|
A:OBR1001
|
2.8
|
18.9
|
1.0
|
|
F16
|
A:OBR1001
|
3.0
|
21.2
|
1.0
|
|
HG3
|
A:PRO323
|
3.1
|
40.3
|
1.0
|
|
HD22
|
A:LEU318
|
3.2
|
24.6
|
1.0
|
|
HD13
|
A:LEU318
|
3.3
|
23.1
|
1.0
|
|
C21
|
A:OBR1001
|
3.6
|
17.6
|
1.0
|
|
CB
|
A:LEU318
|
3.6
|
19.2
|
1.0
|
|
HD3
|
A:PRO323
|
3.8
|
30.4
|
1.0
|
|
H211
|
A:OBR1001
|
3.9
|
21.2
|
1.0
|
|
HB2
|
A:LEU318
|
3.9
|
23.0
|
1.0
|
|
CG
|
A:PRO323
|
4.0
|
33.5
|
1.0
|
|
CD2
|
A:LEU318
|
4.0
|
20.4
|
1.0
|
|
CG
|
A:LEU318
|
4.1
|
18.1
|
1.0
|
|
C12
|
A:OBR1001
|
4.1
|
18.4
|
1.0
|
|
CD1
|
A:LEU318
|
4.1
|
19.3
|
1.0
|
|
O
|
A:LEU318
|
4.1
|
22.1
|
1.0
|
|
HA
|
A:PRO323
|
4.2
|
28.2
|
1.0
|
|
HD11
|
A:LEU74
|
4.2
|
31.4
|
1.0
|
|
HD13
|
A:LEU74
|
4.2
|
31.4
|
1.0
|
|
CD
|
A:PRO323
|
4.3
|
25.3
|
1.0
|
|
HD23
|
A:LEU318
|
4.4
|
24.6
|
1.0
|
|
HD21
|
A:LEU61
|
4.5
|
30.8
|
1.0
|
|
N
|
A:PRO323
|
4.5
|
22.6
|
1.0
|
|
CA
|
A:LEU318
|
4.5
|
17.6
|
1.0
|
|
HA2
|
A:GLY322
|
4.5
|
29.6
|
1.0
|
|
C
|
A:LEU318
|
4.5
|
18.6
|
1.0
|
|
HB3
|
A:PRO323
|
4.6
|
40.8
|
1.0
|
|
CD1
|
A:LEU74
|
4.6
|
26.1
|
1.0
|
|
HA
|
A:LEU318
|
4.6
|
21.2
|
1.0
|
|
HG2
|
A:PRO323
|
4.6
|
40.3
|
1.0
|
|
HD12
|
A:LEU318
|
4.6
|
23.1
|
1.0
|
|
C22
|
A:OBR1001
|
4.6
|
17.0
|
1.0
|
|
HD12
|
A:LEU74
|
4.7
|
31.4
|
1.0
|
|
HD21
|
A:LEU318
|
4.7
|
24.6
|
1.0
|
|
CA
|
A:PRO323
|
4.7
|
23.5
|
1.0
|
|
H121
|
A:OBR1001
|
4.7
|
22.2
|
1.0
|
|
CB
|
A:PRO323
|
4.7
|
34.0
|
1.0
|
|
HD11
|
A:LEU318
|
4.8
|
23.1
|
1.0
|
|
HG21
|
A:THR22
|
4.8
|
26.6
|
1.0
|
|
HG22
|
A:THR22
|
4.8
|
26.6
|
1.0
|
|
HD22
|
A:LEU26
|
4.9
|
34.0
|
1.0
|
|
C11
|
A:OBR1001
|
4.9
|
18.0
|
1.0
|
|
C
|
A:GLY322
|
5.0
|
23.0
|
1.0
|
|
Fluorine binding site 3 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 3 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:30.3
occ:1.00
|
F18
|
A:OBR1001
|
0.0
|
30.3
|
1.0
|
|
S15
|
A:OBR1001
|
1.6
|
20.0
|
1.0
|
|
F17
|
A:OBR1001
|
2.1
|
20.7
|
1.0
|
|
F16
|
A:OBR1001
|
2.2
|
21.2
|
1.0
|
|
F20
|
A:OBR1001
|
2.2
|
22.6
|
1.0
|
|
F19
|
A:OBR1001
|
2.2
|
24.3
|
1.0
|
|
HD11
|
A:LEU74
|
2.6
|
31.4
|
1.0
|
|
HG3
|
A:PRO323
|
2.7
|
40.3
|
1.0
|
|
HD22
|
A:LEU26
|
3.1
|
34.0
|
1.0
|
|
HD13
|
A:LEU26
|
3.2
|
38.0
|
1.0
|
|
CD1
|
A:LEU74
|
3.3
|
26.1
|
1.0
|
|
HD13
|
A:LEU74
|
3.3
|
31.4
|
1.0
|
|
C14
|
A:OBR1001
|
3.3
|
17.7
|
1.0
|
|
HD12
|
A:LEU74
|
3.6
|
31.4
|
1.0
|
|
CG
|
A:PRO323
|
3.7
|
33.5
|
1.0
|
|
HD23
|
A:LEU71
|
3.9
|
21.2
|
1.0
|
|
CD2
|
A:LEU26
|
3.9
|
28.3
|
1.0
|
|
HB3
|
A:PRO323
|
4.0
|
40.8
|
1.0
|
|
CD1
|
A:LEU26
|
4.0
|
31.6
|
1.0
|
|
HG2
|
A:PRO323
|
4.0
|
40.3
|
1.0
|
|
HD21
|
A:LEU26
|
4.0
|
34.0
|
1.0
|
|
HD11
|
A:LEU26
|
4.0
|
38.0
|
1.0
|
|
H211
|
A:OBR1001
|
4.1
|
21.2
|
1.0
|
|
H131
|
A:OBR1001
|
4.1
|
22.6
|
1.0
|
|
C21
|
A:OBR1001
|
4.2
|
17.6
|
1.0
|
|
C13
|
A:OBR1001
|
4.2
|
18.9
|
1.0
|
|
HD21
|
A:LEU74
|
4.2
|
34.2
|
1.0
|
|
HD21
|
A:LEU71
|
4.3
|
21.2
|
1.0
|
|
HB2
|
A:LEU26
|
4.4
|
28.6
|
1.0
|
|
HD22
|
A:LEU318
|
4.4
|
24.6
|
1.0
|
|
CB
|
A:PRO323
|
4.4
|
34.0
|
1.0
|
|
HD3
|
A:PRO323
|
4.5
|
30.4
|
1.0
|
|
CG
|
A:LEU26
|
4.5
|
29.8
|
1.0
|
|
HE2
|
A:MET35
|
4.5
|
45.8
|
1.0
|
|
CD2
|
A:LEU71
|
4.5
|
17.6
|
1.0
|
|
CG
|
A:LEU74
|
4.6
|
23.4
|
1.0
|
|
HD13
|
A:LEU318
|
4.6
|
23.1
|
1.0
|
|
HG22
|
A:THR22
|
4.6
|
26.6
|
1.0
|
|
HB3
|
A:LEU318
|
4.6
|
23.0
|
1.0
|
|
HA
|
A:PRO323
|
4.7
|
28.2
|
1.0
|
|
CD
|
A:PRO323
|
4.7
|
25.3
|
1.0
|
|
HD23
|
A:LEU26
|
4.7
|
34.0
|
1.0
|
|
HD12
|
A:LEU26
|
4.8
|
38.0
|
1.0
|
|
HE3
|
A:MET35
|
4.8
|
45.8
|
1.0
|
|
HE1
|
A:MET35
|
4.8
|
45.8
|
1.0
|
|
HD22
|
A:LEU71
|
4.8
|
21.2
|
1.0
|
|
CD2
|
A:LEU74
|
4.8
|
28.5
|
1.0
|
|
HG
|
A:LEU74
|
4.9
|
28.1
|
1.0
|
|
CE
|
A:MET35
|
4.9
|
38.1
|
1.0
|
|
CB
|
A:LEU26
|
5.0
|
23.8
|
1.0
|
|
HD22
|
A:LEU74
|
5.0
|
34.2
|
1.0
|
|
Fluorine binding site 4 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 4 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:24.3
occ:1.00
|
F19
|
A:OBR1001
|
0.0
|
24.3
|
1.0
|
|
S15
|
A:OBR1001
|
1.6
|
20.0
|
1.0
|
|
F17
|
A:OBR1001
|
2.2
|
20.7
|
1.0
|
|
F16
|
A:OBR1001
|
2.2
|
21.2
|
1.0
|
|
F18
|
A:OBR1001
|
2.2
|
30.3
|
1.0
|
|
C14
|
A:OBR1001
|
2.4
|
17.7
|
1.0
|
|
H211
|
A:OBR1001
|
2.5
|
21.2
|
1.0
|
|
C21
|
A:OBR1001
|
2.7
|
17.6
|
1.0
|
|
HD21
|
A:LEU61
|
2.8
|
30.8
|
1.0
|
|
HD21
|
A:LEU71
|
3.1
|
21.2
|
1.0
|
|
F20
|
A:OBR1001
|
3.2
|
22.6
|
1.0
|
|
HD13
|
A:LEU318
|
3.4
|
23.1
|
1.0
|
|
HD22
|
A:LEU26
|
3.4
|
34.0
|
1.0
|
|
HD23
|
A:LEU71
|
3.5
|
21.2
|
1.0
|
|
C13
|
A:OBR1001
|
3.6
|
18.9
|
1.0
|
|
CD2
|
A:LEU71
|
3.6
|
17.6
|
1.0
|
|
CD2
|
A:LEU61
|
3.7
|
25.6
|
1.0
|
|
HD22
|
A:LEU71
|
3.8
|
21.2
|
1.0
|
|
HD23
|
A:LEU23
|
3.9
|
29.2
|
1.0
|
|
H131
|
A:OBR1001
|
3.9
|
22.6
|
1.0
|
|
HD11
|
A:LEU74
|
4.0
|
31.4
|
1.0
|
|
HD23
|
A:LEU61
|
4.0
|
30.8
|
1.0
|
|
C22
|
A:OBR1001
|
4.0
|
17.0
|
1.0
|
|
HD22
|
A:LEU61
|
4.0
|
30.8
|
1.0
|
|
HB3
|
A:LEU318
|
4.1
|
23.0
|
1.0
|
|
HD21
|
A:LEU23
|
4.2
|
29.2
|
1.0
|
|
HD11
|
A:LEU61
|
4.2
|
29.0
|
1.0
|
|
HD12
|
A:LEU74
|
4.2
|
31.4
|
1.0
|
|
CD2
|
A:LEU26
|
4.3
|
28.3
|
1.0
|
|
CD1
|
A:LEU318
|
4.3
|
19.3
|
1.0
|
|
HD22
|
A:LEU318
|
4.4
|
24.6
|
1.0
|
|
CD1
|
A:LEU74
|
4.4
|
26.1
|
1.0
|
|
HD21
|
A:LEU26
|
4.5
|
34.0
|
1.0
|
|
HG22
|
A:THR22
|
4.5
|
26.6
|
1.0
|
|
CD2
|
A:LEU23
|
4.5
|
24.3
|
1.0
|
|
HD13
|
A:LEU74
|
4.6
|
31.4
|
1.0
|
|
H221
|
A:OBR1001
|
4.6
|
20.4
|
1.0
|
|
HG3
|
A:PRO323
|
4.6
|
40.3
|
1.0
|
|
HD12
|
A:LEU318
|
4.6
|
23.1
|
1.0
|
|
C12
|
A:OBR1001
|
4.7
|
18.4
|
1.0
|
|
HD23
|
A:LEU26
|
4.7
|
34.0
|
1.0
|
|
CB
|
A:LEU318
|
4.8
|
19.2
|
1.0
|
|
HB2
|
A:LEU318
|
4.8
|
23.0
|
1.0
|
|
CG
|
A:LEU61
|
4.8
|
18.3
|
1.0
|
|
HD11
|
A:LEU318
|
4.8
|
23.1
|
1.0
|
|
HD13
|
A:LEU26
|
4.9
|
38.0
|
1.0
|
|
C11
|
A:OBR1001
|
4.9
|
18.0
|
1.0
|
|
HG
|
A:LEU61
|
4.9
|
22.0
|
1.0
|
|
CD1
|
A:LEU61
|
5.0
|
24.1
|
1.0
|
|
Fluorine binding site 5 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 5 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:22.6
occ:1.00
|
F20
|
A:OBR1001
|
0.0
|
22.6
|
1.0
|
|
S15
|
A:OBR1001
|
1.6
|
20.0
|
1.0
|
|
F18
|
A:OBR1001
|
2.2
|
30.3
|
1.0
|
|
F17
|
A:OBR1001
|
2.2
|
20.7
|
1.0
|
|
F16
|
A:OBR1001
|
2.2
|
21.2
|
1.0
|
|
C14
|
A:OBR1001
|
2.4
|
17.7
|
1.0
|
|
H131
|
A:OBR1001
|
2.5
|
22.6
|
1.0
|
|
C13
|
A:OBR1001
|
2.7
|
18.9
|
1.0
|
|
HG3
|
A:PRO323
|
3.0
|
40.3
|
1.0
|
|
F19
|
A:OBR1001
|
3.2
|
24.3
|
1.0
|
|
HG21
|
A:THR22
|
3.2
|
26.6
|
1.0
|
|
HG22
|
A:THR22
|
3.2
|
26.6
|
1.0
|
|
CG2
|
A:THR22
|
3.5
|
22.2
|
1.0
|
|
HD3
|
A:PRO323
|
3.6
|
30.4
|
1.0
|
|
C21
|
A:OBR1001
|
3.6
|
17.6
|
1.0
|
|
HG23
|
A:THR22
|
3.6
|
26.6
|
1.0
|
|
HD1
|
A:TYR3
|
3.6
|
23.9
|
1.0
|
|
HB2
|
A:TYR3
|
3.7
|
32.0
|
1.0
|
|
CD1
|
A:TYR3
|
3.7
|
19.9
|
1.0
|
|
CG
|
A:PRO323
|
3.8
|
33.5
|
1.0
|
|
H211
|
A:OBR1001
|
3.9
|
21.2
|
1.0
|
|
HG2
|
A:PRO323
|
4.0
|
40.3
|
1.0
|
|
CG
|
A:TYR3
|
4.0
|
22.5
|
1.0
|
|
C12
|
A:OBR1001
|
4.1
|
18.4
|
1.0
|
|
CE1
|
A:TYR3
|
4.1
|
20.9
|
1.0
|
|
CD
|
A:PRO323
|
4.2
|
25.3
|
1.0
|
|
HD13
|
A:LEU26
|
4.2
|
38.0
|
1.0
|
|
HE1
|
A:TYR3
|
4.3
|
25.1
|
1.0
|
|
CB
|
A:TYR3
|
4.3
|
26.6
|
1.0
|
|
HD22
|
A:LEU26
|
4.5
|
34.0
|
1.0
|
|
HB3
|
A:LEU318
|
4.5
|
23.0
|
1.0
|
|
HB2
|
A:LEU26
|
4.6
|
28.6
|
1.0
|
|
H121
|
A:OBR1001
|
4.6
|
22.2
|
1.0
|
|
C22
|
A:OBR1001
|
4.7
|
17.0
|
1.0
|
|
HD11
|
A:LEU74
|
4.7
|
31.4
|
1.0
|
|
HB3
|
A:TYR3
|
4.7
|
32.0
|
1.0
|
|
CD2
|
A:TYR3
|
4.8
|
22.8
|
1.0
|
|
HE2
|
A:MET35
|
4.8
|
45.8
|
1.0
|
|
HD2
|
A:PRO323
|
4.8
|
30.4
|
1.0
|
|
CZ
|
A:TYR3
|
4.9
|
21.5
|
1.0
|
|
C11
|
A:OBR1001
|
4.9
|
18.0
|
1.0
|
|
O
|
A:LEU318
|
4.9
|
22.1
|
1.0
|
|
HA2
|
A:GLY322
|
5.0
|
29.6
|
1.0
|
|
HE1
|
A:MET35
|
5.0
|
45.8
|
1.0
|
|
Fluorine binding site 6 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 6 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:41.9
occ:1.00
|
F16
|
B:OBR1001
|
0.0
|
41.9
|
1.0
|
|
S15
|
B:OBR1001
|
1.6
|
40.6
|
1.0
|
|
F19
|
B:OBR1001
|
2.2
|
43.7
|
1.0
|
|
F18
|
B:OBR1001
|
2.2
|
50.2
|
1.0
|
|
F20
|
B:OBR1001
|
2.3
|
42.3
|
1.0
|
|
H211
|
B:OBR1001
|
2.3
|
40.5
|
1.0
|
|
C14
|
B:OBR1001
|
2.3
|
33.2
|
1.0
|
|
C21
|
B:OBR1001
|
2.6
|
33.8
|
1.0
|
|
HG22
|
B:THR22
|
2.6
|
44.3
|
1.0
|
|
HD22
|
B:LEU26
|
2.8
|
53.8
|
1.0
|
|
F17
|
B:OBR1001
|
3.1
|
40.9
|
1.0
|
|
HD23
|
B:LEU23
|
3.3
|
48.4
|
1.0
|
|
CG2
|
B:THR22
|
3.5
|
36.9
|
1.0
|
|
HG21
|
B:THR22
|
3.5
|
44.3
|
1.0
|
|
C13
|
B:OBR1001
|
3.6
|
34.1
|
1.0
|
|
HB2
|
B:LEU26
|
3.7
|
48.3
|
1.0
|
|
CD2
|
B:LEU26
|
3.7
|
44.8
|
1.0
|
|
C22
|
B:OBR1001
|
3.9
|
33.9
|
1.0
|
|
HG23
|
B:THR22
|
3.9
|
44.3
|
1.0
|
|
H131
|
B:OBR1001
|
4.0
|
40.9
|
1.0
|
|
HD13
|
B:LEU26
|
4.0
|
56.1
|
1.0
|
|
HD11
|
B:LEU74
|
4.0
|
52.3
|
1.0
|
|
HD21
|
B:LEU71
|
4.0
|
46.0
|
1.0
|
|
HD23
|
B:LEU26
|
4.1
|
53.8
|
1.0
|
|
HD23
|
B:LEU71
|
4.1
|
46.0
|
1.0
|
|
HA
|
B:LEU23
|
4.2
|
45.0
|
1.0
|
|
CD2
|
B:LEU23
|
4.2
|
40.3
|
1.0
|
|
HD21
|
B:LEU26
|
4.3
|
53.8
|
1.0
|
|
HD21
|
B:LEU23
|
4.3
|
48.4
|
1.0
|
|
CB
|
B:LEU26
|
4.4
|
40.3
|
1.0
|
|
H221
|
B:OBR1001
|
4.4
|
40.7
|
1.0
|
|
HB
|
B:THR22
|
4.5
|
41.0
|
1.0
|
|
HB3
|
B:LEU26
|
4.5
|
48.3
|
1.0
|
|
CG
|
B:LEU26
|
4.5
|
43.3
|
1.0
|
|
O
|
B:THR22
|
4.5
|
38.4
|
1.0
|
|
CD2
|
B:LEU71
|
4.5
|
38.3
|
1.0
|
|
CB
|
B:THR22
|
4.6
|
34.2
|
1.0
|
|
HG
|
B:LEU23
|
4.6
|
43.3
|
1.0
|
|
C12
|
B:OBR1001
|
4.6
|
32.6
|
1.0
|
|
HD13
|
B:LEU74
|
4.6
|
52.3
|
1.0
|
|
C
|
B:THR22
|
4.6
|
36.6
|
1.0
|
|
HD21
|
B:LEU61
|
4.7
|
45.7
|
1.0
|
|
CD1
|
B:LEU26
|
4.7
|
46.7
|
1.0
|
|
C11
|
B:OBR1001
|
4.7
|
35.9
|
1.0
|
|
HG3
|
B:PRO323
|
4.7
|
45.6
|
1.0
|
|
CD1
|
B:LEU74
|
4.8
|
43.6
|
1.0
|
|
HD22
|
B:LEU23
|
4.8
|
48.4
|
1.0
|
|
N
|
B:LEU23
|
4.9
|
37.3
|
1.0
|
|
HD22
|
B:LEU71
|
4.9
|
46.0
|
1.0
|
|
CA
|
B:LEU23
|
5.0
|
37.5
|
1.0
|
|
Fluorine binding site 7 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 7 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:40.9
occ:1.00
|
F17
|
B:OBR1001
|
0.0
|
40.9
|
1.0
|
|
S15
|
B:OBR1001
|
1.6
|
40.6
|
1.0
|
|
F20
|
B:OBR1001
|
2.2
|
42.3
|
1.0
|
|
F19
|
B:OBR1001
|
2.2
|
43.7
|
1.0
|
|
F18
|
B:OBR1001
|
2.2
|
50.2
|
1.0
|
|
C14
|
B:OBR1001
|
2.4
|
33.2
|
1.0
|
|
H131
|
B:OBR1001
|
2.4
|
40.9
|
1.0
|
|
HB3
|
B:LEU318
|
2.6
|
37.8
|
1.0
|
|
C13
|
B:OBR1001
|
2.7
|
34.1
|
1.0
|
|
HD22
|
B:LEU318
|
2.9
|
38.6
|
1.0
|
|
HG3
|
B:PRO323
|
3.1
|
45.6
|
1.0
|
|
F16
|
B:OBR1001
|
3.1
|
41.9
|
1.0
|
|
HD13
|
B:LEU318
|
3.5
|
43.7
|
1.0
|
|
CB
|
B:LEU318
|
3.5
|
31.5
|
1.0
|
|
C21
|
B:OBR1001
|
3.6
|
33.8
|
1.0
|
|
HD3
|
B:PRO323
|
3.7
|
44.1
|
1.0
|
|
HD13
|
B:LEU74
|
3.7
|
52.3
|
1.0
|
|
CD2
|
B:LEU318
|
3.8
|
32.2
|
1.0
|
|
H211
|
B:OBR1001
|
3.9
|
40.5
|
1.0
|
|
CG
|
B:PRO323
|
4.0
|
38.0
|
1.0
|
|
HB2
|
B:LEU318
|
4.0
|
37.8
|
1.0
|
|
HD11
|
B:LEU74
|
4.0
|
52.3
|
1.0
|
|
C12
|
B:OBR1001
|
4.0
|
32.6
|
1.0
|
|
CG
|
B:LEU318
|
4.0
|
30.4
|
1.0
|
|
O
|
B:LEU318
|
4.1
|
34.6
|
1.0
|
|
HA
|
B:PRO323
|
4.2
|
43.4
|
1.0
|
|
CD1
|
B:LEU318
|
4.2
|
36.4
|
1.0
|
|
CD1
|
B:LEU74
|
4.2
|
43.6
|
1.0
|
|
CD
|
B:PRO323
|
4.2
|
36.7
|
1.0
|
|
HD23
|
B:LEU318
|
4.3
|
38.6
|
1.0
|
|
HD12
|
B:LEU74
|
4.4
|
52.3
|
1.0
|
|
HD21
|
B:LEU318
|
4.4
|
38.6
|
1.0
|
|
CA
|
B:LEU318
|
4.4
|
32.4
|
1.0
|
|
HA
|
B:LEU318
|
4.4
|
38.9
|
1.0
|
|
C
|
B:LEU318
|
4.5
|
33.8
|
1.0
|
|
N
|
B:PRO323
|
4.5
|
35.4
|
1.0
|
|
H121
|
B:OBR1001
|
4.6
|
39.1
|
1.0
|
|
HD11
|
B:LEU61
|
4.6
|
41.0
|
1.0
|
|
HG2
|
B:PRO323
|
4.6
|
45.6
|
1.0
|
|
HA2
|
B:GLY322
|
4.6
|
43.6
|
1.0
|
|
C22
|
B:OBR1001
|
4.7
|
33.9
|
1.0
|
|
HG21
|
B:THR22
|
4.7
|
44.3
|
1.0
|
|
CA
|
B:PRO323
|
4.7
|
36.1
|
1.0
|
|
HB3
|
B:PRO323
|
4.8
|
51.2
|
1.0
|
|
HD12
|
B:LEU318
|
4.8
|
43.7
|
1.0
|
|
CB
|
B:PRO323
|
4.8
|
42.6
|
1.0
|
|
C11
|
B:OBR1001
|
4.8
|
35.9
|
1.0
|
|
HD11
|
B:LEU318
|
4.9
|
43.7
|
1.0
|
|
HG22
|
B:THR22
|
4.9
|
44.3
|
1.0
|
|
HG
|
B:LEU318
|
5.0
|
36.5
|
1.0
|
|
Fluorine binding site 8 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 8 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:50.2
occ:1.00
|
F18
|
B:OBR1001
|
0.0
|
50.2
|
1.0
|
|
S15
|
B:OBR1001
|
1.6
|
40.6
|
1.0
|
|
F16
|
B:OBR1001
|
2.2
|
41.9
|
1.0
|
|
F19
|
B:OBR1001
|
2.2
|
43.7
|
1.0
|
|
F20
|
B:OBR1001
|
2.2
|
42.3
|
1.0
|
|
F17
|
B:OBR1001
|
2.2
|
40.9
|
1.0
|
|
HD11
|
B:LEU74
|
2.4
|
52.3
|
1.0
|
|
HD13
|
B:LEU74
|
2.5
|
52.3
|
1.0
|
|
CD1
|
B:LEU74
|
2.9
|
43.6
|
1.0
|
|
HG3
|
B:PRO323
|
3.0
|
45.6
|
1.0
|
|
HD22
|
B:LEU26
|
3.2
|
53.8
|
1.0
|
|
C14
|
B:OBR1001
|
3.3
|
33.2
|
1.0
|
|
HD12
|
B:LEU74
|
3.4
|
52.3
|
1.0
|
|
HD21
|
B:LEU74
|
3.6
|
52.8
|
1.0
|
|
HD13
|
B:LEU26
|
3.7
|
56.1
|
1.0
|
|
HD23
|
B:LEU71
|
3.9
|
46.0
|
1.0
|
|
CG
|
B:PRO323
|
3.9
|
38.0
|
1.0
|
|
H211
|
B:OBR1001
|
4.0
|
40.5
|
1.0
|
|
CD2
|
B:LEU26
|
4.1
|
44.8
|
1.0
|
|
CG
|
B:LEU74
|
4.1
|
43.0
|
1.0
|
|
HD21
|
B:LEU26
|
4.1
|
53.8
|
1.0
|
|
C21
|
B:OBR1001
|
4.1
|
33.8
|
1.0
|
|
H131
|
B:OBR1001
|
4.2
|
40.9
|
1.0
|
|
CD2
|
B:LEU74
|
4.2
|
44.0
|
1.0
|
|
HD22
|
B:LEU318
|
4.2
|
38.6
|
1.0
|
|
C13
|
B:OBR1001
|
4.2
|
34.1
|
1.0
|
|
HG2
|
B:PRO323
|
4.2
|
45.6
|
1.0
|
|
HB3
|
B:PRO323
|
4.3
|
51.2
|
1.0
|
|
HD22
|
B:LEU74
|
4.3
|
52.8
|
1.0
|
|
HG
|
B:LEU74
|
4.4
|
51.6
|
1.0
|
|
CD1
|
B:LEU26
|
4.5
|
46.7
|
1.0
|
|
HD21
|
B:LEU71
|
4.5
|
46.0
|
1.0
|
|
HD11
|
B:LEU26
|
4.5
|
56.1
|
1.0
|
|
HG22
|
B:THR22
|
4.5
|
44.3
|
1.0
|
|
CD2
|
B:LEU71
|
4.5
|
38.3
|
1.0
|
|
HD22
|
B:LEU71
|
4.6
|
46.0
|
1.0
|
|
HD3
|
B:PRO323
|
4.6
|
44.1
|
1.0
|
|
CB
|
B:PRO323
|
4.6
|
42.6
|
1.0
|
|
HB2
|
B:LEU26
|
4.7
|
48.3
|
1.0
|
|
HD13
|
B:LEU318
|
4.7
|
43.7
|
1.0
|
|
HB3
|
B:LEU318
|
4.7
|
37.8
|
1.0
|
|
HD23
|
B:LEU26
|
4.7
|
53.8
|
1.0
|
|
HA
|
B:PRO323
|
4.8
|
43.4
|
1.0
|
|
CG
|
B:LEU26
|
4.8
|
43.3
|
1.0
|
|
CD
|
B:PRO323
|
4.9
|
36.7
|
1.0
|
|
HG21
|
B:THR22
|
5.0
|
44.3
|
1.0
|
|
Fluorine binding site 9 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 9 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:43.7
occ:1.00
|
F19
|
B:OBR1001
|
0.0
|
43.7
|
1.0
|
|
S15
|
B:OBR1001
|
1.6
|
40.6
|
1.0
|
|
F16
|
B:OBR1001
|
2.2
|
41.9
|
1.0
|
|
F18
|
B:OBR1001
|
2.2
|
50.2
|
1.0
|
|
F17
|
B:OBR1001
|
2.2
|
40.9
|
1.0
|
|
C14
|
B:OBR1001
|
2.3
|
33.2
|
1.0
|
|
H211
|
B:OBR1001
|
2.5
|
40.5
|
1.0
|
|
C21
|
B:OBR1001
|
2.7
|
33.8
|
1.0
|
|
F20
|
B:OBR1001
|
3.1
|
42.3
|
1.0
|
|
HD21
|
B:LEU71
|
3.3
|
46.0
|
1.0
|
|
HD11
|
B:LEU74
|
3.3
|
52.3
|
1.0
|
|
HD13
|
B:LEU318
|
3.3
|
43.7
|
1.0
|
|
HD11
|
B:LEU61
|
3.4
|
41.0
|
1.0
|
|
HD21
|
B:LEU61
|
3.5
|
45.7
|
1.0
|
|
C13
|
B:OBR1001
|
3.5
|
34.1
|
1.0
|
|
HD23
|
B:LEU71
|
3.5
|
46.0
|
1.0
|
|
HD22
|
B:LEU71
|
3.6
|
46.0
|
1.0
|
|
CD2
|
B:LEU71
|
3.7
|
38.3
|
1.0
|
|
HD22
|
B:LEU26
|
3.8
|
53.8
|
1.0
|
|
H131
|
B:OBR1001
|
3.8
|
40.9
|
1.0
|
|
HB3
|
B:LEU318
|
3.9
|
37.8
|
1.0
|
|
HD13
|
B:LEU74
|
4.0
|
52.3
|
1.0
|
|
C22
|
B:OBR1001
|
4.0
|
33.9
|
1.0
|
|
CD1
|
B:LEU74
|
4.0
|
43.6
|
1.0
|
|
HD23
|
B:LEU23
|
4.1
|
48.4
|
1.0
|
|
HD12
|
B:LEU74
|
4.1
|
52.3
|
1.0
|
|
HD22
|
B:LEU318
|
4.2
|
38.6
|
1.0
|
|
HD13
|
B:LEU61
|
4.2
|
41.0
|
1.0
|
|
CD1
|
B:LEU61
|
4.2
|
34.1
|
1.0
|
|
CD1
|
B:LEU318
|
4.3
|
36.4
|
1.0
|
|
HD21
|
B:LEU23
|
4.3
|
48.4
|
1.0
|
|
CD2
|
B:LEU61
|
4.4
|
38.1
|
1.0
|
|
HD22
|
B:LEU61
|
4.5
|
45.7
|
1.0
|
|
HG22
|
B:THR22
|
4.5
|
44.3
|
1.0
|
|
H221
|
B:OBR1001
|
4.6
|
40.7
|
1.0
|
|
C12
|
B:OBR1001
|
4.6
|
32.6
|
1.0
|
|
CD2
|
B:LEU26
|
4.7
|
44.8
|
1.0
|
|
CD2
|
B:LEU23
|
4.7
|
40.3
|
1.0
|
|
HD12
|
B:LEU318
|
4.7
|
43.7
|
1.0
|
|
CB
|
B:LEU318
|
4.7
|
31.5
|
1.0
|
|
HG3
|
B:PRO323
|
4.8
|
45.6
|
1.0
|
|
C11
|
B:OBR1001
|
4.8
|
35.9
|
1.0
|
|
HD21
|
B:LEU26
|
4.8
|
53.8
|
1.0
|
|
HB2
|
B:LEU318
|
4.8
|
37.8
|
1.0
|
|
HD11
|
B:LEU318
|
4.8
|
43.7
|
1.0
|
|
CG
|
B:LEU318
|
4.9
|
30.4
|
1.0
|
|
CG
|
B:LEU61
|
4.9
|
31.5
|
1.0
|
|
HG21
|
B:THR22
|
4.9
|
44.3
|
1.0
|
|
HD23
|
B:LEU26
|
4.9
|
53.8
|
1.0
|
|
CD2
|
B:LEU318
|
4.9
|
32.2
|
1.0
|
|
HD12
|
B:LEU61
|
5.0
|
41.0
|
1.0
|
|
Fluorine binding site 10 out
of 10 in 7ut5
Go back to
Fluorine Binding Sites List in 7ut5
Fluorine binding site 10 out
of 10 in the Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Acinetobacter Baumannii Dihydroorotate Dehydrogenase Bound with Inhibitor DSM186 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:42.3
occ:1.00
|
F20
|
B:OBR1001
|
0.0
|
42.3
|
1.0
|
|
S15
|
B:OBR1001
|
1.6
|
40.6
|
1.0
|
|
F17
|
B:OBR1001
|
2.2
|
40.9
|
1.0
|
|
F18
|
B:OBR1001
|
2.2
|
50.2
|
1.0
|
|
F16
|
B:OBR1001
|
2.3
|
41.9
|
1.0
|
|
C14
|
B:OBR1001
|
2.4
|
33.2
|
1.0
|
|
H131
|
B:OBR1001
|
2.6
|
40.9
|
1.0
|
|
C13
|
B:OBR1001
|
2.8
|
34.1
|
1.0
|
|
HG21
|
B:THR22
|
3.1
|
44.3
|
1.0
|
|
HG3
|
B:PRO323
|
3.1
|
45.6
|
1.0
|
|
F19
|
B:OBR1001
|
3.1
|
43.7
|
1.0
|
|
HG22
|
B:THR22
|
3.2
|
44.3
|
1.0
|
|
CG2
|
B:THR22
|
3.5
|
36.9
|
1.0
|
|
C21
|
B:OBR1001
|
3.5
|
33.8
|
1.0
|
|
HD1
|
B:TYR3
|
3.5
|
42.0
|
1.0
|
|
HG23
|
B:THR22
|
3.6
|
44.3
|
1.0
|
|
HD3
|
B:PRO323
|
3.7
|
44.1
|
1.0
|
|
CD1
|
B:TYR3
|
3.7
|
35.0
|
1.0
|
|
H211
|
B:OBR1001
|
3.8
|
40.5
|
1.0
|
|
CG
|
B:PRO323
|
3.9
|
38.0
|
1.0
|
|
HB2
|
B:TYR3
|
4.0
|
40.7
|
1.0
|
|
CE1
|
B:TYR3
|
4.1
|
37.5
|
1.0
|
|
C12
|
B:OBR1001
|
4.1
|
32.6
|
1.0
|
|
HG2
|
B:PRO323
|
4.1
|
45.6
|
1.0
|
|
HE1
|
B:TYR3
|
4.1
|
45.0
|
1.0
|
|
CG
|
B:TYR3
|
4.2
|
31.4
|
1.0
|
|
CD
|
B:PRO323
|
4.3
|
36.7
|
1.0
|
|
HD13
|
B:LEU74
|
4.4
|
52.3
|
1.0
|
|
HD22
|
B:LEU26
|
4.5
|
53.8
|
1.0
|
|
HB3
|
B:LEU318
|
4.6
|
37.8
|
1.0
|
|
C22
|
B:OBR1001
|
4.6
|
33.9
|
1.0
|
|
CB
|
B:TYR3
|
4.6
|
33.9
|
1.0
|
|
HD13
|
B:LEU26
|
4.6
|
56.1
|
1.0
|
|
HD11
|
B:LEU74
|
4.6
|
52.3
|
1.0
|
|
H121
|
B:OBR1001
|
4.7
|
39.1
|
1.0
|
|
CZ
|
B:TYR3
|
4.8
|
34.6
|
1.0
|
|
C11
|
B:OBR1001
|
4.8
|
35.9
|
1.0
|
|
HB2
|
B:LEU26
|
4.9
|
48.3
|
1.0
|
|
HD2
|
B:PRO323
|
4.9
|
44.1
|
1.0
|
|
CB
|
B:THR22
|
4.9
|
34.2
|
1.0
|
|
HD22
|
B:LEU318
|
5.0
|
38.6
|
1.0
|
|
CD2
|
B:TYR3
|
5.0
|
32.7
|
1.0
|
|
Reference:
T.A.Russo,
T.C.Umland,
X.Deng,
F.El Mazouni,
S.Kokkonda,
R.Olson,
U.Carlino-Macdonald,
J.Beanan,
C.L.Alvarado,
D.R.Tomchick,
A.Hutson,
H.Chen,
B.Posner,
P.K.Rathod,
S.A.Charman,
M.A.Phillips.
Repurposed Dihydroorotate Dehydrogenase Inhibitors with Efficacy Against Drug-Resistant Acinetobacter Baumannii. Proc.Natl.Acad.Sci.Usa V. 119 16119 2022.
ISSN: ESSN 1091-6490
PubMed: 36512492
DOI: 10.1073/PNAS.2213116119
Page generated: Fri Aug 2 14:16:25 2024
|
