Iron in PDB 3eje: Crystal Structure of P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein
Protein crystallography data
The structure of Crystal Structure of P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein, PDB code: 3eje
was solved by
M.J.Cryle,
I.Schlichting,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
19.95 /
2.10
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
61.200,
92.000,
108.000,
109.30,
90.80,
90.10
|
R / Rfree (%)
|
24 /
27.4
|
Iron Binding Sites:
The binding sites of Iron atom in the Crystal Structure of P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein
(pdb code 3eje). 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 P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein, PDB code: 3eje:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 3eje
Go back to
Iron Binding Sites List in 3eje
Iron binding site 1 out
of 4 in the Crystal Structure of P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein
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 P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe405
b:18.2
occ:1.00
|
FE
|
B:HEM405
|
0.0
|
18.2
|
1.0
|
NB
|
B:HEM405
|
2.0
|
17.2
|
1.0
|
NC
|
B:HEM405
|
2.1
|
17.4
|
1.0
|
NA
|
B:HEM405
|
2.1
|
17.1
|
1.0
|
ND
|
B:HEM405
|
2.1
|
17.7
|
1.0
|
SG
|
B:CYS344
|
2.4
|
18.7
|
1.0
|
C4B
|
B:HEM405
|
3.0
|
17.7
|
1.0
|
C1B
|
B:HEM405
|
3.1
|
17.5
|
1.0
|
C1C
|
B:HEM405
|
3.1
|
17.7
|
1.0
|
C4C
|
B:HEM405
|
3.1
|
17.4
|
1.0
|
C4A
|
B:HEM405
|
3.1
|
16.8
|
1.0
|
C1D
|
B:HEM405
|
3.1
|
17.7
|
1.0
|
C1A
|
B:HEM405
|
3.1
|
17.0
|
1.0
|
C4D
|
B:HEM405
|
3.1
|
17.4
|
1.0
|
CHC
|
B:HEM405
|
3.4
|
17.3
|
1.0
|
CB
|
B:CYS344
|
3.4
|
19.4
|
1.0
|
CHB
|
B:HEM405
|
3.4
|
17.0
|
1.0
|
CHD
|
B:HEM405
|
3.4
|
17.5
|
1.0
|
CHA
|
B:HEM405
|
3.5
|
16.9
|
1.0
|
CA
|
B:CYS344
|
4.0
|
19.5
|
1.0
|
C3B
|
B:HEM405
|
4.3
|
17.1
|
1.0
|
C2B
|
B:HEM405
|
4.3
|
16.7
|
1.0
|
C3C
|
B:HEM405
|
4.3
|
17.9
|
1.0
|
C2C
|
B:HEM405
|
4.3
|
18.0
|
1.0
|
C3A
|
B:HEM405
|
4.3
|
16.3
|
1.0
|
C2A
|
B:HEM405
|
4.3
|
16.4
|
1.0
|
C2D
|
B:HEM405
|
4.3
|
16.9
|
1.0
|
C3D
|
B:HEM405
|
4.3
|
17.1
|
1.0
|
C7
|
A:ZMO99
|
4.4
|
34.7
|
1.0
|
N
|
B:LEU345
|
4.6
|
19.7
|
1.0
|
C
|
B:CYS344
|
4.7
|
19.6
|
1.0
|
N
|
B:GLY346
|
4.8
|
20.0
|
1.0
|
CB
|
B:ALA234
|
4.9
|
27.9
|
1.0
|
|
Iron binding site 2 out
of 4 in 3eje
Go back to
Iron Binding Sites List in 3eje
Iron binding site 2 out
of 4 in the Crystal Structure of P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein
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 P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe405
b:18.3
occ:1.00
|
FE
|
D:HEM405
|
0.0
|
18.3
|
1.0
|
NB
|
D:HEM405
|
2.0
|
17.4
|
1.0
|
NC
|
D:HEM405
|
2.1
|
18.1
|
1.0
|
ND
|
D:HEM405
|
2.1
|
18.1
|
1.0
|
NA
|
D:HEM405
|
2.1
|
17.4
|
1.0
|
SG
|
D:CYS344
|
2.4
|
19.8
|
1.0
|
C4B
|
D:HEM405
|
3.0
|
17.9
|
1.0
|
C1C
|
D:HEM405
|
3.1
|
18.1
|
1.0
|
C1B
|
D:HEM405
|
3.1
|
17.8
|
1.0
|
C4C
|
D:HEM405
|
3.1
|
18.8
|
1.0
|
C4D
|
D:HEM405
|
3.1
|
18.2
|
1.0
|
C1D
|
D:HEM405
|
3.1
|
18.5
|
1.0
|
C1A
|
D:HEM405
|
3.1
|
17.4
|
1.0
|
C4A
|
D:HEM405
|
3.1
|
17.2
|
1.0
|
CB
|
D:CYS344
|
3.4
|
19.6
|
1.0
|
CHC
|
D:HEM405
|
3.4
|
18.3
|
1.0
|
CHA
|
D:HEM405
|
3.5
|
18.1
|
1.0
|
CHD
|
D:HEM405
|
3.5
|
18.8
|
1.0
|
CHB
|
D:HEM405
|
3.5
|
17.9
|
1.0
|
CA
|
D:CYS344
|
3.9
|
19.5
|
1.0
|
C8
|
C:ZMO99
|
4.1
|
33.5
|
1.0
|
C3B
|
D:HEM405
|
4.3
|
17.5
|
1.0
|
C2C
|
D:HEM405
|
4.3
|
19.0
|
1.0
|
C2B
|
D:HEM405
|
4.3
|
17.7
|
1.0
|
C3C
|
D:HEM405
|
4.3
|
19.1
|
1.0
|
C7
|
C:ZMO99
|
4.3
|
34.2
|
1.0
|
C3D
|
D:HEM405
|
4.3
|
18.0
|
1.0
|
C2D
|
D:HEM405
|
4.3
|
18.0
|
1.0
|
C3A
|
D:HEM405
|
4.4
|
17.0
|
1.0
|
C2A
|
D:HEM405
|
4.4
|
17.4
|
1.0
|
N
|
D:LEU345
|
4.5
|
19.7
|
1.0
|
C
|
D:CYS344
|
4.6
|
19.6
|
1.0
|
N
|
D:GLY346
|
4.7
|
20.0
|
1.0
|
|
Iron binding site 3 out
of 4 in 3eje
Go back to
Iron Binding Sites List in 3eje
Iron binding site 3 out
of 4 in the Crystal Structure of P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein
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 P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe405
b:16.8
occ:1.00
|
FE
|
F:HEM405
|
0.0
|
16.8
|
1.0
|
NA
|
F:HEM405
|
2.1
|
16.1
|
1.0
|
NB
|
F:HEM405
|
2.1
|
16.2
|
1.0
|
NC
|
F:HEM405
|
2.1
|
16.2
|
1.0
|
ND
|
F:HEM405
|
2.1
|
15.5
|
1.0
|
SG
|
F:CYS344
|
2.4
|
18.6
|
1.0
|
C4A
|
F:HEM405
|
3.1
|
16.0
|
1.0
|
C1B
|
F:HEM405
|
3.1
|
16.6
|
1.0
|
C1A
|
F:HEM405
|
3.1
|
15.7
|
1.0
|
C4C
|
F:HEM405
|
3.1
|
16.2
|
1.0
|
C4B
|
F:HEM405
|
3.1
|
16.9
|
1.0
|
C1D
|
F:HEM405
|
3.1
|
16.0
|
1.0
|
C1C
|
F:HEM405
|
3.1
|
16.0
|
1.0
|
C4D
|
F:HEM405
|
3.1
|
16.1
|
1.0
|
CHB
|
F:HEM405
|
3.4
|
16.3
|
1.0
|
CB
|
F:CYS344
|
3.4
|
19.5
|
1.0
|
CHD
|
F:HEM405
|
3.4
|
16.0
|
1.0
|
CHA
|
F:HEM405
|
3.4
|
15.9
|
1.0
|
CHC
|
F:HEM405
|
3.5
|
16.5
|
1.0
|
C8
|
E:ZMO99
|
3.6
|
31.4
|
1.0
|
CA
|
F:CYS344
|
4.0
|
19.5
|
1.0
|
C7
|
E:ZMO99
|
4.1
|
32.0
|
1.0
|
C2B
|
F:HEM405
|
4.3
|
17.0
|
1.0
|
C3B
|
F:HEM405
|
4.3
|
17.5
|
1.0
|
C3A
|
F:HEM405
|
4.3
|
15.8
|
1.0
|
C2A
|
F:HEM405
|
4.3
|
15.6
|
1.0
|
C3C
|
F:HEM405
|
4.3
|
16.2
|
1.0
|
C2C
|
F:HEM405
|
4.3
|
16.0
|
1.0
|
C2D
|
F:HEM405
|
4.3
|
15.6
|
1.0
|
C3D
|
F:HEM405
|
4.3
|
15.9
|
1.0
|
C6
|
E:ZMO99
|
4.6
|
31.5
|
1.0
|
N
|
F:LEU345
|
4.6
|
19.7
|
1.0
|
C9
|
E:ZMO99
|
4.7
|
31.9
|
1.0
|
C
|
F:CYS344
|
4.7
|
19.6
|
1.0
|
N
|
F:GLY346
|
4.9
|
20.0
|
1.0
|
CB
|
F:ALA234
|
5.0
|
27.9
|
1.0
|
|
Iron binding site 4 out
of 4 in 3eje
Go back to
Iron Binding Sites List in 3eje
Iron binding site 4 out
of 4 in the Crystal Structure of P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein
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 P450BIOI in Complex with Octadec-9Z-Enoic Acid Ligated Acyl Carrier Protein within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe405
b:16.8
occ:1.00
|
FE
|
H:HEM405
|
0.0
|
16.8
|
1.0
|
NC
|
H:HEM405
|
2.0
|
16.4
|
1.0
|
NA
|
H:HEM405
|
2.1
|
16.9
|
1.0
|
ND
|
H:HEM405
|
2.1
|
16.9
|
1.0
|
NB
|
H:HEM405
|
2.1
|
16.9
|
1.0
|
SG
|
H:CYS344
|
2.3
|
18.8
|
1.0
|
C4C
|
H:HEM405
|
3.0
|
16.8
|
1.0
|
C1C
|
H:HEM405
|
3.1
|
17.1
|
1.0
|
C1A
|
H:HEM405
|
3.1
|
17.2
|
1.0
|
C1D
|
H:HEM405
|
3.1
|
16.9
|
1.0
|
C4A
|
H:HEM405
|
3.1
|
17.7
|
1.0
|
C4D
|
H:HEM405
|
3.1
|
17.3
|
1.0
|
C4B
|
H:HEM405
|
3.1
|
17.2
|
1.0
|
C1B
|
H:HEM405
|
3.1
|
17.2
|
1.0
|
CB
|
H:CYS344
|
3.4
|
19.5
|
1.0
|
CHD
|
H:HEM405
|
3.4
|
17.1
|
1.0
|
CHA
|
H:HEM405
|
3.4
|
17.4
|
1.0
|
CHC
|
H:HEM405
|
3.5
|
17.3
|
1.0
|
CHB
|
H:HEM405
|
3.5
|
17.3
|
1.0
|
CA
|
H:CYS344
|
4.0
|
19.5
|
1.0
|
C7
|
G:ZMO99
|
4.2
|
34.4
|
1.0
|
C3C
|
H:HEM405
|
4.3
|
17.2
|
1.0
|
C2C
|
H:HEM405
|
4.3
|
16.9
|
1.0
|
C2A
|
H:HEM405
|
4.3
|
16.8
|
1.0
|
C3A
|
H:HEM405
|
4.3
|
17.2
|
1.0
|
C2D
|
H:HEM405
|
4.3
|
16.9
|
1.0
|
C3B
|
H:HEM405
|
4.3
|
17.8
|
1.0
|
C3D
|
H:HEM405
|
4.3
|
17.1
|
1.0
|
C2B
|
H:HEM405
|
4.3
|
17.4
|
1.0
|
N
|
H:LEU345
|
4.6
|
19.7
|
1.0
|
C
|
H:CYS344
|
4.7
|
19.6
|
1.0
|
N
|
H:GLY346
|
4.8
|
20.0
|
1.0
|
CB
|
H:ALA234
|
5.0
|
28.0
|
1.0
|
|
Reference:
M.J.Cryle,
I.Schlichting.
Structural Insights From A P450 Carrier Protein Complex Reveal How Specificity Is Achieved in the P450(Bioi) Acp Complex. Proc.Natl.Acad.Sci.Usa V. 105 15696 2008.
ISSN: ISSN 0027-8424
PubMed: 18838690
DOI: 10.1073/PNAS.0805983105
Page generated: Sun Aug 4 09:46:23 2024
|