Iron in PDB 3uf9: Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion
Enzymatic activity of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion
All present enzymatic activity of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion:
3.1.8.1;
Protein crystallography data
The structure of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion, PDB code: 3uf9
was solved by
M.Elias,
G.Gotthard,
J.Hiblot,
E.Chabriere,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
45.47 /
2.68
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
85.730,
103.760,
151.760,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
23.9 /
27.5
|
Other elements in 3uf9:
The structure of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion
(pdb code 3uf9). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion, PDB code: 3uf9:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 3uf9
Go back to
Iron Binding Sites List in 3uf9
Iron binding site 1 out
of 4 in the Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe315
b:19.6
occ:1.00
|
OD2
|
A:ASP256
|
1.8
|
26.6
|
1.0
|
NE2
|
A:HIS24
|
1.9
|
25.8
|
1.0
|
NE2
|
A:HIS22
|
1.9
|
27.7
|
1.0
|
O3
|
A:FST317
|
2.0
|
28.4
|
0.9
|
OQ2
|
A:KCX137
|
2.0
|
21.6
|
1.0
|
O
|
A:HOH359
|
2.3
|
9.1
|
1.0
|
CE1
|
A:HIS24
|
2.9
|
25.7
|
1.0
|
CG
|
A:ASP256
|
2.9
|
26.2
|
1.0
|
CE1
|
A:HIS22
|
2.9
|
29.8
|
1.0
|
CD2
|
A:HIS22
|
3.0
|
27.6
|
1.0
|
CD2
|
A:HIS24
|
3.0
|
25.3
|
1.0
|
CX
|
A:KCX137
|
3.1
|
20.0
|
1.0
|
OD1
|
A:ASP256
|
3.3
|
24.7
|
1.0
|
S2
|
A:FST317
|
3.6
|
36.1
|
0.9
|
OQ1
|
A:KCX137
|
3.6
|
20.0
|
1.0
|
CO
|
A:CO316
|
3.7
|
12.2
|
1.0
|
ND1
|
A:HIS24
|
4.0
|
25.0
|
1.0
|
ND1
|
A:HIS22
|
4.1
|
28.8
|
1.0
|
O
|
A:HOH362
|
4.1
|
25.1
|
1.0
|
CG
|
A:HIS24
|
4.1
|
25.6
|
1.0
|
CG
|
A:HIS22
|
4.1
|
27.9
|
1.0
|
CB
|
A:ASP256
|
4.2
|
27.8
|
1.0
|
NZ
|
A:KCX137
|
4.2
|
20.0
|
1.0
|
CG
|
A:PRO67
|
4.4
|
25.5
|
1.0
|
C1
|
A:FST317
|
4.5
|
35.2
|
0.9
|
C4
|
A:FST317
|
4.6
|
32.9
|
0.9
|
CA
|
A:ASP256
|
4.6
|
28.1
|
1.0
|
CE1
|
A:HIS199
|
4.7
|
29.1
|
1.0
|
NE2
|
A:HIS199
|
4.7
|
27.5
|
1.0
|
O
|
A:ASP256
|
4.8
|
26.5
|
1.0
|
C9
|
A:FST317
|
4.9
|
31.4
|
0.9
|
|
Iron binding site 2 out
of 4 in 3uf9
Go back to
Iron Binding Sites List in 3uf9
Iron binding site 2 out
of 4 in the Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe315
b:15.6
occ:1.00
|
OD2
|
B:ASP256
|
1.8
|
23.4
|
1.0
|
NE2
|
B:HIS24
|
1.9
|
21.9
|
1.0
|
NE2
|
B:HIS22
|
2.0
|
27.9
|
1.0
|
O3
|
B:FST317
|
2.0
|
24.6
|
0.9
|
OQ1
|
B:KCX137
|
2.0
|
18.0
|
1.0
|
O
|
B:HOH367
|
2.7
|
10.4
|
1.0
|
CG
|
B:ASP256
|
2.8
|
24.3
|
1.0
|
CD2
|
B:HIS22
|
2.9
|
27.6
|
1.0
|
CE1
|
B:HIS24
|
2.9
|
19.9
|
1.0
|
CD2
|
B:HIS24
|
3.0
|
22.0
|
1.0
|
CE1
|
B:HIS22
|
3.1
|
28.4
|
1.0
|
O
|
B:HOH363
|
3.1
|
7.9
|
1.0
|
CX
|
B:KCX137
|
3.1
|
18.6
|
1.0
|
OD1
|
B:ASP256
|
3.2
|
22.8
|
1.0
|
S2
|
B:FST317
|
3.5
|
32.1
|
0.9
|
CO
|
B:CO316
|
3.7
|
14.1
|
1.0
|
OQ2
|
B:KCX137
|
3.7
|
19.5
|
1.0
|
ND1
|
B:HIS24
|
4.1
|
20.3
|
1.0
|
CG
|
B:HIS22
|
4.1
|
27.4
|
1.0
|
NZ
|
B:KCX137
|
4.1
|
18.4
|
1.0
|
CG
|
B:HIS24
|
4.1
|
22.0
|
1.0
|
ND1
|
B:HIS22
|
4.1
|
28.1
|
1.0
|
CB
|
B:ASP256
|
4.2
|
26.5
|
1.0
|
C1
|
B:FST317
|
4.4
|
30.5
|
0.9
|
CE1
|
B:HIS199
|
4.6
|
26.4
|
1.0
|
CG
|
B:PRO67
|
4.6
|
27.1
|
1.0
|
C4
|
B:FST317
|
4.6
|
29.3
|
0.9
|
CA
|
B:ASP256
|
4.6
|
27.1
|
1.0
|
NE2
|
B:HIS199
|
4.9
|
25.0
|
1.0
|
O
|
B:ASP256
|
4.9
|
29.4
|
1.0
|
|
Iron binding site 3 out
of 4 in 3uf9
Go back to
Iron Binding Sites List in 3uf9
Iron binding site 3 out
of 4 in the Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe315
b:20.6
occ:1.00
|
O
|
C:HOH347
|
1.8
|
8.8
|
1.0
|
NE2
|
C:HIS24
|
1.9
|
22.6
|
1.0
|
NE2
|
C:HIS22
|
1.9
|
25.2
|
1.0
|
OQ1
|
C:KCX137
|
2.0
|
25.2
|
1.0
|
OD2
|
C:ASP256
|
2.4
|
26.9
|
1.0
|
CE1
|
C:HIS24
|
2.7
|
21.6
|
1.0
|
CD2
|
C:HIS22
|
2.8
|
24.2
|
1.0
|
CX
|
C:KCX137
|
2.8
|
24.6
|
1.0
|
CE1
|
C:HIS22
|
3.0
|
25.0
|
1.0
|
CD2
|
C:HIS24
|
3.1
|
20.8
|
1.0
|
OQ2
|
C:KCX137
|
3.1
|
24.9
|
1.0
|
CG
|
C:ASP256
|
3.2
|
25.0
|
1.0
|
O
|
C:HOH348
|
3.4
|
21.6
|
1.0
|
O3
|
C:FST317
|
3.5
|
26.9
|
0.8
|
OD1
|
C:ASP256
|
3.5
|
24.5
|
1.0
|
CO
|
C:CO316
|
3.6
|
22.0
|
1.0
|
ND1
|
C:HIS24
|
3.9
|
22.1
|
1.0
|
NZ
|
C:KCX137
|
4.0
|
26.0
|
1.0
|
S2
|
C:FST317
|
4.0
|
31.1
|
0.8
|
CG
|
C:HIS22
|
4.1
|
23.9
|
1.0
|
ND1
|
C:HIS22
|
4.1
|
24.5
|
1.0
|
CG
|
C:HIS24
|
4.2
|
21.6
|
1.0
|
CE1
|
C:HIS199
|
4.3
|
36.5
|
1.0
|
CG
|
C:PRO67
|
4.4
|
26.5
|
1.0
|
NE2
|
C:HIS199
|
4.4
|
36.3
|
1.0
|
CB
|
C:ASP256
|
4.5
|
23.7
|
1.0
|
CA
|
C:ASP256
|
4.9
|
24.4
|
1.0
|
|
Iron binding site 4 out
of 4 in 3uf9
Go back to
Iron Binding Sites List in 3uf9
Iron binding site 4 out
of 4 in the Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Crystal Structure of Ssopox in Complex with the Phosphotriester Fensulfothion within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe315
b:13.0
occ:1.00
|
OD2
|
D:ASP256
|
1.8
|
21.6
|
1.0
|
NE2
|
D:HIS24
|
1.9
|
22.5
|
1.0
|
NE2
|
D:HIS22
|
2.0
|
25.4
|
1.0
|
O
|
D:HOH349
|
2.0
|
22.8
|
1.0
|
OQ1
|
D:KCX137
|
2.0
|
21.4
|
1.0
|
CE1
|
D:HIS24
|
2.9
|
22.6
|
1.0
|
O3
|
D:FST317
|
2.9
|
42.6
|
0.9
|
CE1
|
D:HIS22
|
2.9
|
25.6
|
1.0
|
CD2
|
D:HIS22
|
3.0
|
27.6
|
1.0
|
CD2
|
D:HIS24
|
3.0
|
22.1
|
1.0
|
CX
|
D:KCX137
|
3.0
|
24.9
|
1.0
|
CG
|
D:ASP256
|
3.0
|
23.6
|
1.0
|
OQ2
|
D:KCX137
|
3.4
|
21.9
|
1.0
|
CO
|
D:CO316
|
3.5
|
15.9
|
1.0
|
OD1
|
D:ASP256
|
3.6
|
24.3
|
1.0
|
S2
|
D:FST317
|
3.7
|
41.1
|
0.9
|
O
|
D:HOH345
|
3.7
|
23.9
|
1.0
|
ND1
|
D:HIS24
|
4.0
|
23.9
|
1.0
|
ND1
|
D:HIS22
|
4.1
|
25.8
|
1.0
|
CG
|
D:HIS24
|
4.1
|
24.8
|
1.0
|
CG
|
D:HIS22
|
4.1
|
27.7
|
1.0
|
NZ
|
D:KCX137
|
4.1
|
26.4
|
1.0
|
CB
|
D:ASP256
|
4.2
|
22.7
|
1.0
|
CG
|
D:PRO67
|
4.5
|
27.5
|
1.0
|
CE1
|
D:HIS199
|
4.5
|
24.0
|
1.0
|
C4
|
D:FST317
|
4.7
|
39.8
|
0.9
|
CA
|
D:ASP256
|
4.7
|
24.3
|
1.0
|
O
|
D:ASP256
|
4.7
|
20.5
|
1.0
|
NE2
|
D:HIS199
|
4.8
|
23.9
|
1.0
|
C1
|
D:FST317
|
4.9
|
40.8
|
0.9
|
|
Reference:
J.Hiblot,
G.Gotthard,
E.Chabriere,
M.Elias.
Characterisation of the Organophosphate Hydrolase Catalytic Activity of Ssopox Sci Rep V. 2 779 2012.
ISSN: ESSN 2045-2322
PubMed: 23139857
DOI: 10.1038/SREP00779
Page generated: Sun Aug 4 20:49:04 2024
|