Iron in PDB 5u8z: Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol
Protein crystallography data
The structure of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol, PDB code: 5u8z
was solved by
X.Sui,
K.Palczewski,
P.D.Kiser,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.28 /
1.90
|
Space group
|
P 32 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
101.037,
101.037,
448.622,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
18.2 /
21.3
|
Other elements in 5u8z:
The structure of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol
(pdb code 5u8z). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the
Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol, PDB code: 5u8z:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 5u8z
Go back to
Iron Binding Sites List in 5u8z
Iron binding site 1 out
of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe601
b:27.7
occ:1.00
|
O
|
A:HOH873
|
2.0
|
21.7
|
0.5
|
NE2
|
A:HIS197
|
2.2
|
28.2
|
1.0
|
NE2
|
A:HIS248
|
2.2
|
30.1
|
1.0
|
NE2
|
A:HIS313
|
2.2
|
31.5
|
1.0
|
NE2
|
A:HIS510
|
2.2
|
25.6
|
1.0
|
CE1
|
A:HIS197
|
3.0
|
30.0
|
1.0
|
CD2
|
A:HIS510
|
3.1
|
24.4
|
1.0
|
CE1
|
A:HIS248
|
3.1
|
33.4
|
1.0
|
CD2
|
A:HIS313
|
3.1
|
31.2
|
1.0
|
CD2
|
A:HIS248
|
3.2
|
31.5
|
1.0
|
CE1
|
A:HIS313
|
3.2
|
28.8
|
1.0
|
CE1
|
A:HIS510
|
3.2
|
25.1
|
1.0
|
CD2
|
A:HIS197
|
3.3
|
28.7
|
1.0
|
F
|
A:83D602
|
3.9
|
48.4
|
1.0
|
ND1
|
A:HIS197
|
4.2
|
27.6
|
1.0
|
CG
|
A:HIS510
|
4.2
|
24.0
|
1.0
|
ND1
|
A:HIS248
|
4.2
|
30.8
|
1.0
|
ND1
|
A:HIS510
|
4.2
|
25.4
|
1.0
|
CG2
|
A:THR151
|
4.3
|
30.4
|
1.0
|
ND1
|
A:HIS313
|
4.3
|
35.2
|
1.0
|
CG
|
A:HIS248
|
4.3
|
29.4
|
1.0
|
CG
|
A:HIS313
|
4.3
|
30.8
|
1.0
|
CG
|
A:HIS197
|
4.3
|
28.6
|
1.0
|
C4
|
A:83D602
|
4.4
|
44.2
|
1.0
|
C1
|
A:83D602
|
4.7
|
44.6
|
1.0
|
C2
|
A:83D602
|
4.7
|
44.2
|
1.0
|
C3
|
A:83D602
|
4.7
|
40.2
|
1.0
|
|
Iron binding site 2 out
of 4 in 5u8z
Go back to
Iron Binding Sites List in 5u8z
Iron binding site 2 out
of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe601
b:28.4
occ:1.00
|
NE2
|
B:HIS510
|
2.2
|
29.1
|
1.0
|
NE2
|
B:HIS197
|
2.2
|
25.5
|
1.0
|
NE2
|
B:HIS313
|
2.2
|
22.8
|
1.0
|
NE2
|
B:HIS248
|
2.2
|
26.8
|
1.0
|
CE1
|
B:HIS197
|
3.0
|
25.5
|
1.0
|
CD2
|
B:HIS510
|
3.0
|
30.5
|
1.0
|
CD2
|
B:HIS313
|
3.1
|
24.8
|
1.0
|
CE1
|
B:HIS510
|
3.1
|
30.3
|
1.0
|
CE1
|
B:HIS248
|
3.2
|
24.6
|
1.0
|
CE1
|
B:HIS313
|
3.2
|
26.7
|
1.0
|
CD2
|
B:HIS248
|
3.2
|
28.3
|
1.0
|
CD2
|
B:HIS197
|
3.3
|
23.7
|
1.0
|
F
|
B:83D602
|
3.4
|
51.2
|
1.0
|
ND1
|
B:HIS197
|
4.2
|
25.4
|
1.0
|
CG
|
B:HIS510
|
4.2
|
31.7
|
1.0
|
ND1
|
B:HIS510
|
4.2
|
29.9
|
1.0
|
C4
|
B:83D602
|
4.2
|
42.5
|
1.0
|
ND1
|
B:HIS248
|
4.3
|
25.7
|
1.0
|
ND1
|
B:HIS313
|
4.3
|
23.0
|
1.0
|
CG
|
B:HIS313
|
4.3
|
22.9
|
1.0
|
CG
|
B:HIS248
|
4.3
|
27.6
|
1.0
|
CG
|
B:HIS197
|
4.3
|
26.0
|
1.0
|
CG2
|
B:THR151
|
4.3
|
25.4
|
1.0
|
C3
|
B:83D602
|
4.6
|
35.1
|
1.0
|
C2
|
B:83D602
|
4.6
|
33.1
|
1.0
|
C1
|
B:83D602
|
4.7
|
32.2
|
1.0
|
|
Iron binding site 3 out
of 4 in 5u8z
Go back to
Iron Binding Sites List in 5u8z
Iron binding site 3 out
of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe601
b:28.2
occ:1.00
|
O
|
C:HOH802
|
1.9
|
24.8
|
0.5
|
NE2
|
C:HIS313
|
2.1
|
28.2
|
1.0
|
NE2
|
C:HIS197
|
2.1
|
28.5
|
1.0
|
NE2
|
C:HIS510
|
2.2
|
34.5
|
1.0
|
NE2
|
C:HIS248
|
2.2
|
25.2
|
1.0
|
CE1
|
C:HIS197
|
2.9
|
27.5
|
1.0
|
CD2
|
C:HIS313
|
3.1
|
28.8
|
1.0
|
CD2
|
C:HIS510
|
3.1
|
31.2
|
1.0
|
CE1
|
C:HIS313
|
3.1
|
30.9
|
1.0
|
CE1
|
C:HIS510
|
3.1
|
37.2
|
1.0
|
CD2
|
C:HIS248
|
3.2
|
27.2
|
1.0
|
CE1
|
C:HIS248
|
3.2
|
27.3
|
1.0
|
CD2
|
C:HIS197
|
3.2
|
29.2
|
1.0
|
F
|
C:83D602
|
3.6
|
52.0
|
1.0
|
ND1
|
C:HIS197
|
4.1
|
29.0
|
1.0
|
CG
|
C:HIS510
|
4.2
|
32.5
|
1.0
|
ND1
|
C:HIS510
|
4.2
|
30.7
|
1.0
|
CG
|
C:HIS313
|
4.2
|
28.6
|
1.0
|
ND1
|
C:HIS313
|
4.2
|
31.8
|
1.0
|
ND1
|
C:HIS248
|
4.3
|
28.6
|
1.0
|
C4
|
C:83D602
|
4.3
|
40.1
|
1.0
|
CG
|
C:HIS197
|
4.3
|
27.8
|
1.0
|
CG
|
C:HIS248
|
4.3
|
26.5
|
1.0
|
CG2
|
C:THR151
|
4.4
|
26.2
|
1.0
|
C2
|
C:83D602
|
4.6
|
37.7
|
1.0
|
C3
|
C:83D602
|
4.6
|
38.0
|
1.0
|
C1
|
C:83D602
|
4.7
|
39.7
|
1.0
|
|
Iron binding site 4 out
of 4 in 5u8z
Go back to
Iron Binding Sites List in 5u8z
Iron binding site 4 out
of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe601
b:26.4
occ:1.00
|
O
|
D:HOH721
|
1.8
|
28.7
|
0.5
|
NE2
|
D:HIS197
|
2.1
|
28.9
|
1.0
|
NE2
|
D:HIS313
|
2.2
|
24.7
|
1.0
|
NE2
|
D:HIS248
|
2.2
|
30.0
|
1.0
|
NE2
|
D:HIS510
|
2.2
|
28.4
|
1.0
|
CE1
|
D:HIS197
|
3.0
|
27.0
|
1.0
|
CD2
|
D:HIS510
|
3.1
|
26.3
|
1.0
|
CD2
|
D:HIS313
|
3.1
|
23.0
|
1.0
|
CE1
|
D:HIS248
|
3.1
|
28.9
|
1.0
|
CD2
|
D:HIS248
|
3.2
|
28.4
|
1.0
|
CE1
|
D:HIS313
|
3.2
|
23.4
|
1.0
|
CE1
|
D:HIS510
|
3.2
|
27.0
|
1.0
|
CD2
|
D:HIS197
|
3.2
|
27.1
|
1.0
|
F
|
D:83D602
|
3.6
|
42.4
|
1.0
|
ND1
|
D:HIS197
|
4.1
|
28.9
|
1.0
|
CG
|
D:HIS510
|
4.2
|
25.1
|
1.0
|
ND1
|
D:HIS510
|
4.2
|
26.6
|
1.0
|
ND1
|
D:HIS248
|
4.2
|
28.6
|
1.0
|
ND1
|
D:HIS313
|
4.3
|
24.9
|
1.0
|
CG
|
D:HIS313
|
4.3
|
24.1
|
1.0
|
C4
|
D:83D602
|
4.3
|
40.1
|
1.0
|
CG
|
D:HIS248
|
4.3
|
29.5
|
1.0
|
CG
|
D:HIS197
|
4.3
|
26.9
|
1.0
|
CG2
|
D:THR151
|
4.3
|
23.3
|
1.0
|
C3
|
D:83D602
|
4.7
|
32.3
|
1.0
|
C2
|
D:83D602
|
4.7
|
34.9
|
1.0
|
C1
|
D:83D602
|
4.7
|
34.3
|
1.0
|
|
Reference:
X.Sui,
A.C.Weitz,
E.R.Farquhar,
M.Badiee,
S.Banerjee,
J.Von Lintig,
G.P.Tochtrop,
K.Palczewski,
M.P.Hendrich,
P.D.Kiser.
Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing An Atypically Coordinated Non-Heme Iron Center. Biochemistry V. 56 2836 2017.
ISSN: ISSN 1520-4995
PubMed: 28493664
DOI: 10.1021/ACS.BIOCHEM.7B00251
Page generated: Tue Aug 6 09:47:39 2024
|