Fluorine in PDB 5uuv: Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
Enzymatic activity of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182:
1.1.1.205;
Protein crystallography data
The structure of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182, PDB code: 5uuv
was solved by
Y.Kim,
N.Maltseva,
R.Mulligan,
M.Makowska-Grzyska,
M.Gu,
D.Gollapalli,
L.Hedstrom,
W.F.Anderson,
A.Joachimiak,
Center For Structural Genomicsof Infectious Diseases (Csgid),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.67 /
2.75
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
85.281,
89.164,
164.297,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.4 /
24.2
|
Other elements in 5uuv:
The structure of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
(pdb code 5uuv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182, PDB code: 5uuv:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 1 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 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 the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:87.9
occ:1.00
|
F1
|
A:8L1502
|
0.0
|
87.9
|
1.0
|
C29
|
A:8L1502
|
1.3
|
86.5
|
1.0
|
F2
|
A:8L1502
|
2.2
|
89.0
|
1.0
|
F3
|
A:8L1502
|
2.2
|
87.7
|
1.0
|
C27
|
A:8L1502
|
2.3
|
81.6
|
1.0
|
C26
|
A:8L1502
|
2.6
|
80.8
|
1.0
|
N5
|
A:8L1502
|
3.6
|
77.0
|
1.0
|
CG1
|
A:VAL229
|
4.0
|
68.8
|
1.0
|
CB
|
A:VAL229
|
4.1
|
66.3
|
1.0
|
S
|
A:8L1502
|
4.3
|
79.9
|
1.0
|
CG2
|
A:VAL260
|
4.4
|
56.5
|
1.0
|
C24
|
A:8L1502
|
4.5
|
72.2
|
1.0
|
O
|
A:VAL229
|
4.6
|
70.5
|
1.0
|
CG2
|
A:VAL229
|
4.8
|
64.8
|
1.0
|
OG
|
A:SER257
|
4.8
|
64.0
|
1.0
|
N
|
A:VAL260
|
4.9
|
58.4
|
1.0
|
CD2
|
D:LEU26
|
4.9
|
62.0
|
1.0
|
C
|
A:GLY259
|
4.9
|
62.9
|
1.0
|
CA
|
A:GLY259
|
4.9
|
56.8
|
1.0
|
CG2
|
A:THR252
|
5.0
|
68.3
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 2 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 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 the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:89.0
occ:1.00
|
F2
|
A:8L1502
|
0.0
|
89.0
|
1.0
|
C29
|
A:8L1502
|
1.3
|
86.5
|
1.0
|
F1
|
A:8L1502
|
2.2
|
87.9
|
1.0
|
F3
|
A:8L1502
|
2.2
|
87.7
|
1.0
|
C27
|
A:8L1502
|
2.3
|
81.6
|
1.0
|
N5
|
A:8L1502
|
3.0
|
77.0
|
1.0
|
CG2
|
A:THR252
|
3.1
|
68.3
|
1.0
|
CG2
|
A:VAL260
|
3.2
|
56.5
|
1.0
|
C26
|
A:8L1502
|
3.3
|
80.8
|
1.0
|
CB
|
A:THR252
|
3.5
|
67.9
|
1.0
|
CB
|
A:VAL229
|
4.1
|
66.3
|
1.0
|
C24
|
A:8L1502
|
4.1
|
72.2
|
1.0
|
OG1
|
A:THR252
|
4.2
|
70.0
|
1.0
|
CG2
|
A:VAL229
|
4.2
|
64.8
|
1.0
|
S
|
A:8L1502
|
4.5
|
79.9
|
1.0
|
O
|
A:HIS254
|
4.6
|
54.4
|
1.0
|
CG1
|
A:VAL229
|
4.6
|
68.8
|
1.0
|
CB
|
A:VAL260
|
4.6
|
54.6
|
1.0
|
CA
|
A:THR252
|
4.8
|
68.0
|
1.0
|
CB
|
A:SER257
|
4.9
|
57.7
|
1.0
|
N
|
A:VAL260
|
4.9
|
58.4
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 5uuv
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Fluorine Binding Sites List in 5uuv
Fluorine binding site 3 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 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 the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:87.7
occ:1.00
|
F3
|
A:8L1502
|
0.0
|
87.7
|
1.0
|
C29
|
A:8L1502
|
1.3
|
86.5
|
1.0
|
F2
|
A:8L1502
|
2.2
|
89.0
|
1.0
|
F1
|
A:8L1502
|
2.2
|
87.9
|
1.0
|
C27
|
A:8L1502
|
2.3
|
81.6
|
1.0
|
N5
|
A:8L1502
|
2.8
|
77.0
|
1.0
|
C26
|
A:8L1502
|
3.4
|
80.8
|
1.0
|
C24
|
A:8L1502
|
4.1
|
72.2
|
1.0
|
CG2
|
A:THR252
|
4.3
|
68.3
|
1.0
|
O
|
A:VAL229
|
4.3
|
70.5
|
1.0
|
CB
|
A:VAL229
|
4.4
|
66.3
|
1.0
|
S
|
A:8L1502
|
4.6
|
79.9
|
1.0
|
CB
|
A:THR252
|
4.8
|
67.9
|
1.0
|
CG1
|
A:VAL229
|
4.9
|
68.8
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 4 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 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 the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:0.0
occ:1.00
|
F1
|
B:8L1502
|
0.0
|
0.0
|
1.0
|
C29
|
B:8L1502
|
1.3
|
0.2
|
1.0
|
F2
|
B:8L1502
|
2.2
|
0.7
|
1.0
|
F3
|
B:8L1502
|
2.2
|
0.8
|
1.0
|
C27
|
B:8L1502
|
2.3
|
97.1
|
1.0
|
N5
|
B:8L1502
|
3.0
|
93.4
|
1.0
|
C26
|
B:8L1502
|
3.2
|
93.8
|
1.0
|
C24
|
B:8L1502
|
4.2
|
87.2
|
1.0
|
S
|
B:8L1502
|
4.5
|
91.6
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 5 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 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 the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:0.7
occ:1.00
|
F2
|
B:8L1502
|
0.0
|
0.7
|
1.0
|
C29
|
B:8L1502
|
1.3
|
0.2
|
1.0
|
F1
|
B:8L1502
|
2.2
|
0.0
|
1.0
|
F3
|
B:8L1502
|
2.2
|
0.8
|
1.0
|
C27
|
B:8L1502
|
2.3
|
97.1
|
1.0
|
C26
|
B:8L1502
|
2.6
|
93.8
|
1.0
|
N5
|
B:8L1502
|
3.5
|
93.4
|
1.0
|
CB
|
B:VAL229
|
3.9
|
63.6
|
1.0
|
CG2
|
B:VAL260
|
4.0
|
48.1
|
1.0
|
CG1
|
B:VAL229
|
4.2
|
69.9
|
1.0
|
CG2
|
B:THR252
|
4.2
|
81.3
|
1.0
|
S
|
B:8L1502
|
4.3
|
91.6
|
1.0
|
CG2
|
B:VAL229
|
4.4
|
62.8
|
1.0
|
C24
|
B:8L1502
|
4.5
|
87.2
|
1.0
|
CB
|
B:THR252
|
4.8
|
77.8
|
1.0
|
OG1
|
B:THR252
|
5.0
|
75.9
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 6 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 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 the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:0.8
occ:1.00
|
F3
|
B:8L1502
|
0.0
|
0.8
|
1.0
|
C29
|
B:8L1502
|
1.3
|
0.2
|
1.0
|
F1
|
B:8L1502
|
2.2
|
0.0
|
1.0
|
F2
|
B:8L1502
|
2.2
|
0.7
|
1.0
|
C27
|
B:8L1502
|
2.3
|
97.1
|
1.0
|
N5
|
B:8L1502
|
2.8
|
93.4
|
1.0
|
CG2
|
B:THR252
|
3.2
|
81.3
|
1.0
|
C26
|
B:8L1502
|
3.5
|
93.8
|
1.0
|
CB
|
B:THR252
|
3.6
|
77.8
|
1.0
|
C24
|
B:8L1502
|
4.0
|
87.2
|
1.0
|
OG1
|
B:THR252
|
4.4
|
75.9
|
1.0
|
S
|
B:8L1502
|
4.6
|
91.6
|
1.0
|
CB
|
B:VAL229
|
4.7
|
63.6
|
1.0
|
CA
|
B:THR252
|
4.8
|
73.8
|
1.0
|
CG2
|
B:VAL229
|
4.9
|
62.8
|
1.0
|
CG2
|
B:VAL260
|
5.0
|
48.1
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 7 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 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 the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F502
b:86.2
occ:1.00
|
F1
|
C:8L1502
|
0.0
|
86.2
|
1.0
|
C29
|
C:8L1502
|
1.3
|
85.8
|
1.0
|
F3
|
C:8L1502
|
2.2
|
87.2
|
1.0
|
F2
|
C:8L1502
|
2.2
|
86.6
|
1.0
|
C27
|
C:8L1502
|
2.3
|
81.8
|
1.0
|
N5
|
C:8L1502
|
2.8
|
79.8
|
1.0
|
C26
|
C:8L1502
|
3.4
|
79.1
|
1.0
|
C24
|
C:8L1502
|
4.1
|
75.4
|
1.0
|
CD2
|
A:LEU26
|
4.4
|
66.7
|
1.0
|
O
|
C:VAL229
|
4.5
|
80.5
|
1.0
|
S
|
C:8L1502
|
4.6
|
80.1
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 8 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F502
b:86.6
occ:1.00
|
F2
|
C:8L1502
|
0.0
|
86.6
|
1.0
|
C29
|
C:8L1502
|
1.3
|
85.8
|
1.0
|
F3
|
C:8L1502
|
2.2
|
87.2
|
1.0
|
F1
|
C:8L1502
|
2.2
|
86.2
|
1.0
|
C27
|
C:8L1502
|
2.3
|
81.8
|
1.0
|
C26
|
C:8L1502
|
2.6
|
79.1
|
1.0
|
N5
|
C:8L1502
|
3.6
|
79.8
|
1.0
|
CG1
|
C:VAL229
|
4.0
|
63.0
|
1.0
|
CB
|
C:VAL229
|
4.0
|
60.8
|
1.0
|
O
|
C:VAL229
|
4.2
|
80.5
|
1.0
|
S
|
C:8L1502
|
4.3
|
80.1
|
1.0
|
CG2
|
C:VAL260
|
4.4
|
57.2
|
1.0
|
C24
|
C:8L1502
|
4.5
|
75.4
|
1.0
|
CD2
|
A:LEU26
|
4.6
|
66.7
|
1.0
|
OG
|
C:SER257
|
4.7
|
73.3
|
1.0
|
CG2
|
C:VAL229
|
4.8
|
55.4
|
1.0
|
N
|
C:VAL260
|
5.0
|
62.6
|
1.0
|
CG2
|
C:THR252
|
5.0
|
86.7
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 9 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F502
b:87.2
occ:1.00
|
F3
|
C:8L1502
|
0.0
|
87.2
|
1.0
|
C29
|
C:8L1502
|
1.3
|
85.8
|
1.0
|
F2
|
C:8L1502
|
2.2
|
86.6
|
1.0
|
F1
|
C:8L1502
|
2.2
|
86.2
|
1.0
|
C27
|
C:8L1502
|
2.3
|
81.8
|
1.0
|
N5
|
C:8L1502
|
3.0
|
79.8
|
1.0
|
CG2
|
C:THR252
|
3.3
|
86.7
|
1.0
|
C26
|
C:8L1502
|
3.3
|
79.1
|
1.0
|
CB
|
C:THR252
|
3.8
|
82.3
|
1.0
|
CB
|
C:VAL229
|
4.0
|
60.8
|
1.0
|
C24
|
C:8L1502
|
4.2
|
75.4
|
1.0
|
CG2
|
C:VAL229
|
4.4
|
55.4
|
1.0
|
OG1
|
C:THR252
|
4.5
|
81.0
|
1.0
|
O
|
C:VAL229
|
4.5
|
80.5
|
1.0
|
S
|
C:8L1502
|
4.5
|
80.1
|
1.0
|
CG2
|
C:VAL260
|
4.6
|
57.2
|
1.0
|
CG1
|
C:VAL229
|
4.7
|
63.0
|
1.0
|
CA
|
C:VAL229
|
4.9
|
67.4
|
1.0
|
N
|
C:VAL229
|
4.9
|
64.0
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 5uuv
Go back to
Fluorine Binding Sites List in 5uuv
Fluorine binding site 10 out
of 12 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F501
b:95.2
occ:1.00
|
F1
|
D:8L1501
|
0.0
|
95.2
|
1.0
|
C29
|
D:8L1501
|
1.3
|
92.5
|
1.0
|
F2
|
D:8L1501
|
2.2
|
93.1
|
1.0
|
F3
|
D:8L1501
|
2.2
|
93.2
|
1.0
|
C27
|
D:8L1501
|
2.3
|
88.2
|
1.0
|
N5
|
D:8L1501
|
2.9
|
84.5
|
1.0
|
C26
|
D:8L1501
|
3.3
|
86.9
|
1.0
|
C24
|
D:8L1501
|
4.1
|
79.2
|
1.0
|
O
|
D:VAL229
|
4.3
|
73.1
|
1.0
|
S
|
D:8L1501
|
4.6
|
84.4
|
1.0
|
CD2
|
B:LEU26
|
4.6
|
53.8
|
1.0
|
|
Reference:
Y.Kim,
N.Maltseva,
R.Mulligan,
M.Makowska-Grzyska,
M.Gu,
D.Gollapalli,
L.Hedstrom,
W.F.Anderson,
A.Joachimiak,
Center For Structural Genomics Of Infectious Diseases(Csgid).
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with A Product Imp and the Inhibitor P182 To Be Published.
Page generated: Thu Aug 1 15:47:21 2024
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