Iron in PDB 5epa: Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
Protein crystallography data
The structure of Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis, PDB code: 5epa
was solved by
B.Selvaraj,
Y.Lindqvist,
V.Siitonen,
L.Niiranen,
M.Metsa-Ketela,
G.Schneider,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.70 /
2.24
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
76.009,
83.151,
271.677,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.3 /
22.8
|
Other elements in 5epa:
The structure of Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
(pdb code 5epa). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the
Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis, PDB code: 5epa:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 5epa
Go back to
Iron Binding Sites List in 5epa
Iron binding site 1 out
of 6 in the Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
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 Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe300
b:25.1
occ:1.00
|
O2
|
A:AKG301
|
1.9
|
14.1
|
1.0
|
OD1
|
A:ASP123
|
1.9
|
24.4
|
1.0
|
NE2
|
A:HIS121
|
2.1
|
24.5
|
1.0
|
O5
|
A:AKG301
|
2.1
|
16.3
|
1.0
|
NE2
|
A:HIS210
|
2.1
|
26.2
|
1.0
|
O
|
A:HOH477
|
2.2
|
21.0
|
1.0
|
C1
|
A:AKG301
|
2.8
|
13.4
|
1.0
|
C2
|
A:AKG301
|
2.9
|
13.7
|
1.0
|
CE1
|
A:HIS210
|
3.0
|
25.1
|
1.0
|
CG
|
A:ASP123
|
3.0
|
22.6
|
1.0
|
CE1
|
A:HIS121
|
3.1
|
23.6
|
1.0
|
CD2
|
A:HIS121
|
3.1
|
23.4
|
1.0
|
CD2
|
A:HIS210
|
3.3
|
24.9
|
1.0
|
OD2
|
A:ASP123
|
3.5
|
21.4
|
1.0
|
O
|
A:HOH492
|
3.9
|
16.9
|
1.0
|
O1
|
A:AKG301
|
4.0
|
14.6
|
1.0
|
O
|
A:HOH562
|
4.1
|
37.1
|
1.0
|
ND1
|
A:HIS210
|
4.2
|
25.0
|
1.0
|
ND1
|
A:HIS121
|
4.2
|
23.1
|
1.0
|
CG
|
A:HIS121
|
4.2
|
23.2
|
1.0
|
NE2
|
A:HIS204
|
4.3
|
22.7
|
1.0
|
O
|
A:HOH560
|
4.3
|
37.8
|
1.0
|
O
|
A:HOH557
|
4.3
|
23.1
|
1.0
|
C3
|
A:AKG301
|
4.3
|
13.2
|
1.0
|
CG
|
A:HIS210
|
4.3
|
24.3
|
1.0
|
CB
|
A:ASP123
|
4.4
|
23.2
|
1.0
|
CH2
|
A:TRP57
|
4.6
|
26.8
|
1.0
|
CA
|
A:ASP123
|
4.7
|
23.6
|
1.0
|
CE1
|
A:HIS204
|
4.9
|
22.2
|
1.0
|
N
|
A:ASP123
|
5.0
|
22.7
|
1.0
|
|
Iron binding site 2 out
of 6 in 5epa
Go back to
Iron Binding Sites List in 5epa
Iron binding site 2 out
of 6 in the Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
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 Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe301
b:22.5
occ:1.00
|
O1
|
B:AKG302
|
1.9
|
14.4
|
1.0
|
OD1
|
B:ASP123
|
2.0
|
24.5
|
1.0
|
O5
|
B:AKG302
|
2.1
|
14.7
|
1.0
|
NE2
|
B:HIS121
|
2.1
|
26.5
|
1.0
|
NE2
|
B:HIS210
|
2.1
|
24.4
|
1.0
|
O
|
B:HOH454
|
2.1
|
21.2
|
1.0
|
C1
|
B:AKG302
|
2.8
|
14.5
|
1.0
|
C2
|
B:AKG302
|
2.8
|
13.8
|
1.0
|
CE1
|
B:HIS210
|
2.9
|
23.1
|
1.0
|
CE1
|
B:HIS121
|
3.0
|
25.9
|
1.0
|
CG
|
B:ASP123
|
3.1
|
22.2
|
1.0
|
CD2
|
B:HIS121
|
3.1
|
26.5
|
1.0
|
CD2
|
B:HIS210
|
3.3
|
23.1
|
1.0
|
OD2
|
B:ASP123
|
3.5
|
20.7
|
1.0
|
O2
|
B:AKG302
|
4.1
|
13.4
|
1.0
|
ND1
|
B:HIS210
|
4.1
|
23.0
|
1.0
|
ND1
|
B:HIS121
|
4.1
|
26.4
|
1.0
|
O
|
B:HOH514
|
4.2
|
35.3
|
1.0
|
O
|
B:HOH455
|
4.2
|
19.1
|
1.0
|
O
|
B:HOH503
|
4.2
|
35.4
|
1.0
|
CG
|
B:HIS121
|
4.2
|
26.5
|
1.0
|
NE2
|
B:HIS204
|
4.3
|
22.9
|
1.0
|
CG
|
B:HIS210
|
4.3
|
22.2
|
1.0
|
C3
|
B:AKG302
|
4.3
|
12.8
|
1.0
|
CB
|
B:ASP123
|
4.5
|
23.4
|
1.0
|
CH2
|
B:TRP57
|
4.6
|
30.6
|
1.0
|
CA
|
B:ASP123
|
4.8
|
25.3
|
1.0
|
CE1
|
B:HIS204
|
4.9
|
22.5
|
1.0
|
N
|
B:ASP123
|
4.9
|
24.7
|
1.0
|
C4
|
B:AKG302
|
5.0
|
12.2
|
1.0
|
|
Iron binding site 3 out
of 6 in 5epa
Go back to
Iron Binding Sites List in 5epa
Iron binding site 3 out
of 6 in the Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
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 Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe300
b:25.6
occ:1.00
|
OD1
|
C:ASP123
|
1.9
|
27.3
|
1.0
|
O2
|
C:AKG301
|
1.9
|
14.2
|
1.0
|
O
|
C:HOH449
|
2.1
|
24.1
|
1.0
|
O5
|
C:AKG301
|
2.1
|
14.5
|
1.0
|
NE2
|
C:HIS121
|
2.1
|
25.2
|
1.0
|
NE2
|
C:HIS210
|
2.1
|
25.7
|
1.0
|
C1
|
C:AKG301
|
2.8
|
13.4
|
1.0
|
C2
|
C:AKG301
|
2.8
|
13.2
|
1.0
|
CE1
|
C:HIS210
|
2.9
|
24.8
|
1.0
|
CG
|
C:ASP123
|
3.0
|
26.7
|
1.0
|
CE1
|
C:HIS121
|
3.1
|
23.9
|
1.0
|
CD2
|
C:HIS121
|
3.1
|
23.9
|
1.0
|
CD2
|
C:HIS210
|
3.3
|
24.0
|
1.0
|
OD2
|
C:ASP123
|
3.4
|
27.9
|
1.0
|
O
|
C:HOH524
|
3.9
|
35.5
|
1.0
|
O1
|
C:AKG301
|
4.1
|
13.4
|
1.0
|
O
|
C:HOH463
|
4.1
|
21.7
|
1.0
|
ND1
|
C:HIS210
|
4.1
|
24.9
|
1.0
|
ND1
|
C:HIS121
|
4.2
|
23.9
|
1.0
|
O
|
C:HOH553
|
4.2
|
39.6
|
1.0
|
CG
|
C:HIS121
|
4.2
|
24.2
|
1.0
|
NE2
|
C:HIS204
|
4.2
|
22.9
|
1.0
|
C3
|
C:AKG301
|
4.3
|
12.9
|
1.0
|
CB
|
C:ASP123
|
4.3
|
27.2
|
1.0
|
CG
|
C:HIS210
|
4.3
|
23.9
|
1.0
|
CA
|
C:ASP123
|
4.7
|
27.9
|
1.0
|
CH2
|
C:TRP57
|
4.7
|
25.1
|
1.0
|
CE1
|
C:HIS204
|
4.8
|
22.7
|
1.0
|
N
|
C:ASP123
|
4.9
|
26.2
|
1.0
|
C4
|
C:AKG301
|
5.0
|
12.2
|
1.0
|
|
Iron binding site 4 out
of 6 in 5epa
Go back to
Iron Binding Sites List in 5epa
Iron binding site 4 out
of 6 in the Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
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 Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe301
b:27.1
occ:1.00
|
O2
|
D:AKG302
|
1.9
|
18.4
|
1.0
|
OD1
|
D:ASP123
|
2.0
|
23.4
|
1.0
|
NE2
|
D:HIS121
|
2.1
|
25.6
|
1.0
|
O5
|
D:AKG302
|
2.1
|
17.1
|
1.0
|
O
|
D:HOH445
|
2.1
|
25.9
|
1.0
|
NE2
|
D:HIS210
|
2.1
|
26.6
|
1.0
|
C1
|
D:AKG302
|
2.8
|
17.1
|
1.0
|
C2
|
D:AKG302
|
2.9
|
16.1
|
1.0
|
CE1
|
D:HIS210
|
3.0
|
26.2
|
1.0
|
CE1
|
D:HIS121
|
3.0
|
24.6
|
1.0
|
CG
|
D:ASP123
|
3.1
|
22.8
|
1.0
|
CD2
|
D:HIS121
|
3.1
|
24.4
|
1.0
|
CD2
|
D:HIS210
|
3.3
|
25.4
|
1.0
|
OD2
|
D:ASP123
|
3.5
|
21.5
|
1.0
|
O1
|
D:AKG302
|
4.0
|
18.3
|
1.0
|
ND1
|
D:HIS121
|
4.1
|
24.6
|
1.0
|
ND1
|
D:HIS210
|
4.2
|
26.5
|
1.0
|
CG
|
D:HIS121
|
4.2
|
24.2
|
1.0
|
O
|
D:HOH472
|
4.2
|
20.8
|
1.0
|
NE2
|
D:HIS204
|
4.3
|
27.0
|
1.0
|
O
|
D:HOH564
|
4.3
|
31.1
|
1.0
|
CG
|
D:HIS210
|
4.4
|
25.9
|
1.0
|
C3
|
D:AKG302
|
4.4
|
14.5
|
1.0
|
O
|
D:HOH560
|
4.4
|
29.2
|
1.0
|
CB
|
D:ASP123
|
4.4
|
23.9
|
1.0
|
CH2
|
D:TRP57
|
4.6
|
22.9
|
1.0
|
CA
|
D:ASP123
|
4.8
|
24.7
|
1.0
|
CE1
|
D:HIS204
|
4.9
|
26.7
|
1.0
|
N
|
D:ASP123
|
4.9
|
23.5
|
1.0
|
|
Iron binding site 5 out
of 6 in 5epa
Go back to
Iron Binding Sites List in 5epa
Iron binding site 5 out
of 6 in the Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe300
b:23.2
occ:1.00
|
O1
|
E:AKG301
|
1.9
|
14.5
|
1.0
|
OD1
|
E:ASP123
|
1.9
|
21.1
|
1.0
|
NE2
|
E:HIS121
|
2.1
|
21.5
|
1.0
|
O5
|
E:AKG301
|
2.1
|
15.2
|
1.0
|
O
|
E:HOH443
|
2.1
|
19.8
|
1.0
|
NE2
|
E:HIS210
|
2.1
|
24.8
|
1.0
|
C1
|
E:AKG301
|
2.8
|
14.6
|
1.0
|
C2
|
E:AKG301
|
2.9
|
13.6
|
1.0
|
CE1
|
E:HIS210
|
2.9
|
23.8
|
1.0
|
CG
|
E:ASP123
|
3.0
|
19.0
|
1.0
|
CE1
|
E:HIS121
|
3.1
|
20.4
|
1.0
|
CD2
|
E:HIS121
|
3.1
|
20.8
|
1.0
|
CD2
|
E:HIS210
|
3.3
|
23.1
|
1.0
|
OD2
|
E:ASP123
|
3.4
|
18.4
|
1.0
|
O2
|
E:AKG301
|
4.0
|
14.9
|
1.0
|
O
|
E:HOH572
|
4.1
|
38.4
|
1.0
|
ND1
|
E:HIS210
|
4.1
|
23.9
|
1.0
|
ND1
|
E:HIS121
|
4.2
|
20.7
|
1.0
|
O
|
E:HOH567
|
4.2
|
23.9
|
1.0
|
O
|
E:HOH442
|
4.2
|
22.4
|
1.0
|
NE2
|
E:HIS204
|
4.2
|
20.2
|
1.0
|
CG
|
E:HIS121
|
4.2
|
20.8
|
1.0
|
O
|
E:HOH573
|
4.3
|
30.5
|
1.0
|
CB
|
E:ASP123
|
4.3
|
20.0
|
1.0
|
CG
|
E:HIS210
|
4.3
|
22.6
|
1.0
|
C3
|
E:AKG301
|
4.4
|
12.9
|
1.0
|
CH2
|
E:TRP57
|
4.7
|
25.7
|
1.0
|
CA
|
E:ASP123
|
4.7
|
20.7
|
1.0
|
CE1
|
E:HIS204
|
4.8
|
21.0
|
1.0
|
N
|
E:ASP123
|
4.9
|
20.8
|
1.0
|
|
Iron binding site 6 out
of 6 in 5epa
Go back to
Iron Binding Sites List in 5epa
Iron binding site 6 out
of 6 in the Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Crystal Structure of Non-Heme Alpha Ketoglutarate Dependent Carbocyclase Snok From Nogalamycin Biosynthesis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe300
b:21.5
occ:1.00
|
O1
|
F:AKG301
|
1.9
|
15.4
|
1.0
|
OD1
|
F:ASP123
|
2.0
|
30.4
|
1.0
|
NE2
|
F:HIS121
|
2.1
|
31.6
|
1.0
|
O5
|
F:AKG301
|
2.1
|
14.6
|
1.0
|
NE2
|
F:HIS210
|
2.1
|
29.4
|
1.0
|
O
|
F:HOH434
|
2.1
|
26.2
|
1.0
|
C1
|
F:AKG301
|
2.8
|
14.5
|
1.0
|
C2
|
F:AKG301
|
2.9
|
14.3
|
1.0
|
CE1
|
F:HIS210
|
2.9
|
28.6
|
1.0
|
CG
|
F:ASP123
|
3.1
|
28.2
|
1.0
|
CE1
|
F:HIS121
|
3.1
|
30.8
|
1.0
|
CD2
|
F:HIS121
|
3.1
|
31.3
|
1.0
|
CD2
|
F:HIS210
|
3.3
|
28.0
|
1.0
|
OD2
|
F:ASP123
|
3.5
|
28.1
|
1.0
|
O2
|
F:AKG301
|
4.0
|
15.1
|
1.0
|
ND1
|
F:HIS210
|
4.1
|
28.4
|
1.0
|
O
|
F:HOH457
|
4.2
|
22.4
|
1.0
|
ND1
|
F:HIS121
|
4.2
|
31.0
|
1.0
|
CG
|
F:HIS121
|
4.2
|
31.4
|
1.0
|
NE2
|
F:HIS204
|
4.3
|
26.6
|
1.0
|
CG
|
F:HIS210
|
4.3
|
27.5
|
1.0
|
C3
|
F:AKG301
|
4.4
|
14.2
|
1.0
|
CB
|
F:ASP123
|
4.4
|
28.8
|
1.0
|
O
|
F:HOH487
|
4.5
|
27.9
|
1.0
|
CH2
|
F:TRP57
|
4.6
|
38.5
|
1.0
|
CA
|
F:ASP123
|
4.7
|
29.7
|
1.0
|
CE1
|
F:HIS204
|
4.9
|
26.0
|
1.0
|
N
|
F:ASP123
|
4.9
|
29.3
|
1.0
|
C4
|
F:AKG301
|
4.9
|
13.9
|
1.0
|
|
Reference:
V.Siitonen,
B.Selvaraj,
L.Niiranen,
Y.Lindqvist,
G.Schneider,
M.Metsa-Ketela.
Divergent Non-Heme Iron Enzymes in the Nogalamycin Biosynthetic Pathway. Proc.Natl.Acad.Sci.Usa V. 113 5251 2016.
ISSN: ESSN 1091-6490
PubMed: 27114534
DOI: 10.1073/PNAS.1525034113
Page generated: Tue Aug 6 00:30:33 2024
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