Chlorine in PDB 5uuz: Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Enzymatic activity of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200:
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 Imp and the Inhibitor P200, PDB code: 5uuz
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)
|
40.75 /
2.50
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
82.818,
89.887,
104.620,
99.27,
89.94,
96.15
|
R / Rfree (%)
|
22.3 /
25.5
|
Other elements in 5uuz:
The structure of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
(pdb code 5uuz). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200, PDB code: 5uuz:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 5uuz
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Chlorine Binding Sites List in 5uuz
Chlorine binding site 1 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl502
b:41.8
occ:1.00
|
CL
|
A:8L4502
|
0.0
|
41.8
|
1.0
|
C20
|
A:8L4502
|
1.8
|
41.5
|
1.0
|
C19
|
A:8L4502
|
2.8
|
39.5
|
1.0
|
C21
|
A:8L4502
|
2.8
|
41.2
|
1.0
|
O
|
C:GLY444
|
3.2
|
36.9
|
1.0
|
C
|
C:GLY444
|
3.4
|
35.1
|
1.0
|
CD2
|
A:HIS254
|
3.7
|
41.8
|
1.0
|
CA
|
C:GLY444
|
3.7
|
33.3
|
1.0
|
CB
|
A:HIS254
|
3.9
|
41.6
|
1.0
|
OG
|
A:SER257
|
3.9
|
54.3
|
1.0
|
N
|
C:TYR445
|
4.0
|
33.0
|
1.0
|
C18
|
A:8L4502
|
4.1
|
37.9
|
1.0
|
C22
|
A:8L4502
|
4.1
|
39.8
|
1.0
|
CD
|
C:PRO27
|
4.1
|
43.6
|
1.0
|
CG
|
A:HIS254
|
4.1
|
40.7
|
1.0
|
O
|
C:VAL25
|
4.2
|
45.2
|
1.0
|
OG
|
C:SER23
|
4.5
|
35.3
|
1.0
|
CG
|
C:PRO27
|
4.5
|
41.8
|
1.0
|
CA
|
C:TYR445
|
4.5
|
33.4
|
1.0
|
C17
|
A:8L4502
|
4.6
|
38.5
|
1.0
|
CB
|
C:SER23
|
4.9
|
35.0
|
1.0
|
NE2
|
A:HIS254
|
5.0
|
41.1
|
1.0
|
CA
|
C:LEU26
|
5.0
|
47.0
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 5uuz
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Chlorine Binding Sites List in 5uuz
Chlorine binding site 2 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl501
b:50.6
occ:1.00
|
CL
|
B:8L4501
|
0.0
|
50.6
|
1.0
|
C20
|
B:8L4501
|
1.8
|
46.5
|
1.0
|
C19
|
B:8L4501
|
2.8
|
44.3
|
1.0
|
C21
|
B:8L4501
|
2.8
|
44.0
|
1.0
|
O
|
A:GLY444
|
3.6
|
35.5
|
1.0
|
C
|
A:GLY444
|
3.6
|
34.7
|
1.0
|
CD
|
A:PRO27
|
3.7
|
50.2
|
1.0
|
CB
|
B:HIS254
|
3.8
|
45.4
|
1.0
|
CA
|
A:GLY444
|
3.9
|
29.9
|
1.0
|
CD2
|
B:HIS254
|
3.9
|
39.8
|
1.0
|
C18
|
B:8L4501
|
4.1
|
42.0
|
1.0
|
C22
|
B:8L4501
|
4.1
|
42.2
|
1.0
|
O
|
A:VAL25
|
4.2
|
55.7
|
1.0
|
CG
|
B:HIS254
|
4.2
|
44.0
|
1.0
|
N
|
A:TYR445
|
4.2
|
33.9
|
1.0
|
CG
|
A:PRO27
|
4.2
|
49.7
|
1.0
|
CD2
|
A:LEU26
|
4.3
|
56.4
|
1.0
|
C17
|
B:8L4501
|
4.6
|
41.2
|
1.0
|
OG
|
A:SER23
|
4.6
|
53.0
|
1.0
|
CA
|
A:LEU26
|
4.8
|
53.4
|
1.0
|
CA
|
A:TYR445
|
4.8
|
32.9
|
1.0
|
N
|
A:PRO27
|
4.8
|
51.2
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 5uuz
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Chlorine Binding Sites List in 5uuz
Chlorine binding site 3 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl502
b:48.3
occ:1.00
|
CL
|
C:8L4502
|
0.0
|
48.3
|
1.0
|
C20
|
C:8L4502
|
1.8
|
45.9
|
1.0
|
C21
|
C:8L4502
|
2.8
|
45.0
|
1.0
|
C19
|
C:8L4502
|
2.8
|
45.4
|
1.0
|
O
|
D:GLY444
|
3.5
|
29.6
|
1.0
|
C
|
D:GLY444
|
3.5
|
27.1
|
1.0
|
CA
|
D:GLY444
|
3.7
|
26.9
|
1.0
|
CD2
|
C:HIS254
|
3.9
|
36.5
|
1.0
|
CB
|
C:HIS254
|
3.9
|
34.6
|
1.0
|
O
|
D:VAL25
|
4.0
|
48.8
|
1.0
|
N
|
D:TYR445
|
4.0
|
24.8
|
1.0
|
C22
|
C:8L4502
|
4.1
|
44.0
|
1.0
|
C18
|
C:8L4502
|
4.1
|
44.8
|
1.0
|
CD
|
D:PRO27
|
4.1
|
41.9
|
1.0
|
CG
|
C:HIS254
|
4.3
|
35.4
|
1.0
|
CD2
|
D:LEU26
|
4.3
|
55.2
|
1.0
|
CG
|
D:PRO27
|
4.5
|
40.0
|
1.0
|
OG
|
D:SER23
|
4.6
|
38.8
|
1.0
|
C17
|
C:8L4502
|
4.6
|
43.7
|
1.0
|
CA
|
D:TYR445
|
4.6
|
25.2
|
1.0
|
CA
|
D:LEU26
|
4.9
|
48.3
|
1.0
|
CB
|
C:SER257
|
5.0
|
48.6
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 5uuz
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Chlorine Binding Sites List in 5uuz
Chlorine binding site 4 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl502
b:45.6
occ:1.00
|
CL
|
D:8L4502
|
0.0
|
45.6
|
1.0
|
C20
|
D:8L4502
|
1.8
|
44.1
|
1.0
|
C21
|
D:8L4502
|
2.8
|
43.0
|
1.0
|
C19
|
D:8L4502
|
2.8
|
43.8
|
1.0
|
O
|
B:GLY444
|
3.5
|
41.7
|
1.0
|
C
|
B:GLY444
|
3.5
|
39.8
|
1.0
|
CD2
|
D:HIS254
|
3.6
|
38.8
|
1.0
|
CA
|
B:GLY444
|
3.8
|
39.0
|
1.0
|
CB
|
D:HIS254
|
3.8
|
38.1
|
1.0
|
O
|
B:VAL25
|
3.9
|
59.8
|
1.0
|
CD
|
B:PRO27
|
4.0
|
43.7
|
1.0
|
N
|
B:TYR445
|
4.0
|
38.1
|
1.0
|
C22
|
D:8L4502
|
4.1
|
42.9
|
1.0
|
C18
|
D:8L4502
|
4.1
|
44.0
|
1.0
|
CG
|
D:HIS254
|
4.1
|
38.2
|
1.0
|
CG
|
B:PRO27
|
4.3
|
39.9
|
1.0
|
OG
|
B:SER23
|
4.5
|
54.5
|
1.0
|
C17
|
D:8L4502
|
4.6
|
44.0
|
1.0
|
CA
|
B:TYR445
|
4.6
|
38.4
|
1.0
|
NE2
|
D:HIS254
|
4.8
|
38.5
|
1.0
|
N
|
B:PRO27
|
4.9
|
47.4
|
1.0
|
CB
|
D:SER257
|
4.9
|
54.0
|
1.0
|
CA
|
B:LEU26
|
5.0
|
52.5
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 5uuz
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Chlorine Binding Sites List in 5uuz
Chlorine binding site 5 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl502
b:56.7
occ:1.00
|
CL
|
E:8L4502
|
0.0
|
56.7
|
1.0
|
C20
|
E:8L4502
|
1.8
|
50.8
|
1.0
|
C21
|
E:8L4502
|
2.7
|
50.0
|
1.0
|
C19
|
E:8L4502
|
2.8
|
47.5
|
1.0
|
O
|
G:GLY444
|
3.4
|
38.1
|
1.0
|
C
|
G:GLY444
|
3.5
|
35.7
|
1.0
|
CD2
|
E:HIS254
|
3.8
|
37.5
|
1.0
|
CB
|
E:HIS254
|
3.8
|
39.0
|
1.0
|
CA
|
G:GLY444
|
3.9
|
37.5
|
1.0
|
C22
|
E:8L4502
|
4.0
|
49.0
|
1.0
|
C18
|
E:8L4502
|
4.1
|
46.9
|
1.0
|
N
|
G:TYR445
|
4.1
|
32.2
|
1.0
|
O
|
G:VAL25
|
4.1
|
68.5
|
1.0
|
CG
|
E:HIS254
|
4.1
|
37.7
|
1.0
|
CD
|
G:PRO27
|
4.2
|
50.6
|
1.0
|
CG
|
G:PRO27
|
4.5
|
30.2
|
1.0
|
OG
|
G:SER23
|
4.5
|
55.9
|
1.0
|
C17
|
E:8L4502
|
4.6
|
47.6
|
1.0
|
CA
|
G:TYR445
|
4.6
|
29.7
|
1.0
|
CD2
|
G:LEU26
|
4.6
|
56.1
|
1.0
|
CB
|
G:SER23
|
5.0
|
56.5
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 5uuz
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Chlorine Binding Sites List in 5uuz
Chlorine binding site 6 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl501
b:61.9
occ:1.00
|
CL
|
F:8L4501
|
0.0
|
61.9
|
1.0
|
C20
|
F:8L4501
|
1.8
|
57.3
|
1.0
|
C21
|
F:8L4501
|
2.7
|
56.0
|
1.0
|
C19
|
F:8L4501
|
2.8
|
54.8
|
1.0
|
O
|
E:GLY444
|
3.4
|
47.3
|
1.0
|
C
|
E:GLY444
|
3.6
|
46.1
|
1.0
|
CA
|
E:GLY444
|
3.8
|
47.6
|
1.0
|
CD
|
E:PRO27
|
4.0
|
45.5
|
1.0
|
CB
|
F:HIS254
|
4.0
|
54.9
|
1.0
|
C22
|
F:8L4501
|
4.0
|
55.6
|
1.0
|
C18
|
F:8L4501
|
4.1
|
54.0
|
1.0
|
O
|
E:VAL25
|
4.1
|
51.1
|
1.0
|
CD2
|
F:HIS254
|
4.2
|
53.5
|
1.0
|
N
|
E:TYR445
|
4.2
|
44.4
|
1.0
|
OG
|
E:SER23
|
4.2
|
51.3
|
1.0
|
CG
|
E:PRO27
|
4.4
|
41.7
|
1.0
|
CG
|
F:HIS254
|
4.5
|
54.0
|
1.0
|
C17
|
F:8L4501
|
4.6
|
55.4
|
1.0
|
CD2
|
E:LEU26
|
4.6
|
53.3
|
1.0
|
CB
|
E:SER23
|
4.7
|
50.6
|
1.0
|
CA
|
E:TYR445
|
4.8
|
45.8
|
1.0
|
CA
|
E:LEU26
|
4.9
|
51.3
|
1.0
|
N
|
E:PRO27
|
5.0
|
47.1
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 5uuz
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Chlorine Binding Sites List in 5uuz
Chlorine binding site 7 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl502
b:56.6
occ:1.00
|
CL
|
G:8L4502
|
0.0
|
56.6
|
1.0
|
C20
|
G:8L4502
|
1.8
|
51.3
|
1.0
|
C21
|
G:8L4502
|
2.7
|
49.9
|
1.0
|
C19
|
G:8L4502
|
2.8
|
49.7
|
1.0
|
O
|
H:GLY444
|
3.4
|
45.9
|
1.0
|
C
|
H:GLY444
|
3.4
|
47.2
|
1.0
|
CD2
|
G:HIS254
|
3.6
|
45.1
|
1.0
|
CB
|
G:HIS254
|
3.7
|
44.0
|
1.0
|
CA
|
H:GLY444
|
3.8
|
48.7
|
1.0
|
N
|
H:TYR445
|
3.9
|
46.2
|
1.0
|
CG
|
G:HIS254
|
4.0
|
44.5
|
1.0
|
C22
|
G:8L4502
|
4.0
|
49.9
|
1.0
|
C18
|
G:8L4502
|
4.1
|
50.0
|
1.0
|
CD
|
H:PRO27
|
4.1
|
51.0
|
1.0
|
CG
|
H:PRO27
|
4.4
|
48.3
|
1.0
|
O
|
H:VAL25
|
4.5
|
56.5
|
1.0
|
CA
|
H:TYR445
|
4.5
|
46.6
|
1.0
|
C17
|
G:8L4502
|
4.6
|
49.9
|
1.0
|
OG
|
H:SER23
|
4.7
|
60.1
|
1.0
|
NE2
|
G:HIS254
|
4.9
|
44.6
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 5uuz
Go back to
Chlorine Binding Sites List in 5uuz
Chlorine binding site 8 out
of 8 in the Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase From Bacillus Anthracis in the Complex with Imp and the Inhibitor P200 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Cl502
b:58.1
occ:1.00
|
CL
|
H:8L4502
|
0.0
|
58.1
|
1.0
|
C20
|
H:8L4502
|
1.8
|
54.3
|
1.0
|
C19
|
H:8L4502
|
2.8
|
53.3
|
1.0
|
C21
|
H:8L4502
|
2.8
|
51.9
|
1.0
|
O
|
F:GLY444
|
3.3
|
47.4
|
1.0
|
C
|
F:GLY444
|
3.5
|
46.3
|
1.0
|
CD2
|
H:HIS254
|
3.5
|
49.9
|
1.0
|
CB
|
H:HIS254
|
3.6
|
51.2
|
1.0
|
OG
|
H:SER257
|
3.8
|
62.6
|
1.0
|
CG
|
H:HIS254
|
3.9
|
50.1
|
1.0
|
CA
|
F:GLY444
|
3.9
|
46.0
|
1.0
|
N
|
F:TYR445
|
4.0
|
45.7
|
1.0
|
C22
|
H:8L4502
|
4.1
|
51.3
|
1.0
|
C18
|
H:8L4502
|
4.1
|
51.5
|
1.0
|
O
|
F:VAL25
|
4.2
|
66.9
|
1.0
|
OG
|
F:SER23
|
4.3
|
64.4
|
1.0
|
CA
|
F:TYR445
|
4.4
|
46.2
|
1.0
|
CD
|
F:PRO27
|
4.5
|
52.8
|
1.0
|
C17
|
H:8L4502
|
4.6
|
50.7
|
1.0
|
NE2
|
H:HIS254
|
4.8
|
48.8
|
1.0
|
CB
|
F:SER23
|
4.8
|
63.2
|
1.0
|
CG
|
F:PRO27
|
4.9
|
51.3
|
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 Imp and the Inhibitor P200 To Be Published.
Page generated: Fri Jul 26 18:23:49 2024
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