Iron in PDB 2uwh: Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
Enzymatic activity of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
All present enzymatic activity of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid:
1.14.14.1;
Protein crystallography data
The structure of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid, PDB code: 2uwh
was solved by
W.-C.Huang,
M.G.Joyce,
A.C.G.Westlake,
G.C.K.Roberts,
P.C.E.Moody,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
114.71 /
2.8
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
116.827,
147.030,
183.402,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.5 /
29.9
|
Iron Binding Sites:
The binding sites of Iron atom in the Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
(pdb code 2uwh). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the
Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid, PDB code: 2uwh:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
Iron binding site 1 out
of 6 in 2uwh
Go back to
Iron Binding Sites List in 2uwh
Iron binding site 1 out
of 6 in the Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe1459
b:17.2
occ:1.00
|
FE
|
A:HEM1459
|
0.0
|
17.2
|
1.0
|
NC
|
A:HEM1459
|
2.0
|
15.5
|
1.0
|
NB
|
A:HEM1459
|
2.0
|
15.4
|
1.0
|
ND
|
A:HEM1459
|
2.0
|
14.8
|
1.0
|
NA
|
A:HEM1459
|
2.0
|
15.8
|
1.0
|
SG
|
A:CYS400
|
2.2
|
17.1
|
1.0
|
C1C
|
A:HEM1459
|
3.0
|
17.0
|
1.0
|
C1D
|
A:HEM1459
|
3.0
|
15.5
|
1.0
|
C1B
|
A:HEM1459
|
3.0
|
16.6
|
1.0
|
C4D
|
A:HEM1459
|
3.0
|
15.9
|
1.0
|
C4A
|
A:HEM1459
|
3.1
|
16.2
|
1.0
|
C4B
|
A:HEM1459
|
3.1
|
16.1
|
1.0
|
C4C
|
A:HEM1459
|
3.1
|
17.3
|
1.0
|
C1A
|
A:HEM1459
|
3.1
|
15.5
|
1.0
|
CB
|
A:CYS400
|
3.4
|
13.7
|
1.0
|
CHC
|
A:HEM1459
|
3.4
|
17.0
|
1.0
|
CHD
|
A:HEM1459
|
3.4
|
17.9
|
1.0
|
CHB
|
A:HEM1459
|
3.4
|
16.1
|
1.0
|
CHA
|
A:HEM1459
|
3.4
|
16.9
|
1.0
|
CA
|
A:CYS400
|
4.1
|
15.0
|
1.0
|
C3C
|
A:HEM1459
|
4.3
|
17.7
|
1.0
|
C2A
|
A:HEM1459
|
4.3
|
15.5
|
1.0
|
C2C
|
A:HEM1459
|
4.4
|
16.0
|
1.0
|
C3A
|
A:HEM1459
|
4.4
|
15.4
|
1.0
|
C3D
|
A:HEM1459
|
4.4
|
14.2
|
1.0
|
C2B
|
A:HEM1459
|
4.4
|
15.5
|
1.0
|
C2D
|
A:HEM1459
|
4.4
|
17.4
|
1.0
|
C3B
|
A:HEM1459
|
4.4
|
16.1
|
1.0
|
O
|
A:ALA264
|
4.4
|
16.7
|
1.0
|
CE2
|
A:PHE87
|
4.6
|
16.1
|
1.0
|
C
|
A:CYS400
|
5.0
|
17.8
|
1.0
|
|
Iron binding site 2 out
of 6 in 2uwh
Go back to
Iron Binding Sites List in 2uwh
Iron binding site 2 out
of 6 in the Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe1459
b:17.2
occ:1.00
|
FE
|
B:HEM1459
|
0.0
|
17.2
|
1.0
|
NC
|
B:HEM1459
|
2.0
|
15.5
|
1.0
|
NB
|
B:HEM1459
|
2.0
|
15.4
|
1.0
|
NA
|
B:HEM1459
|
2.0
|
15.8
|
1.0
|
ND
|
B:HEM1459
|
2.0
|
14.8
|
1.0
|
SG
|
B:CYS400
|
2.5
|
17.1
|
1.0
|
C1C
|
B:HEM1459
|
3.0
|
17.0
|
1.0
|
C1D
|
B:HEM1459
|
3.0
|
15.5
|
1.0
|
C4D
|
B:HEM1459
|
3.0
|
15.9
|
1.0
|
C4A
|
B:HEM1459
|
3.0
|
16.2
|
1.0
|
C1B
|
B:HEM1459
|
3.0
|
16.6
|
1.0
|
C4B
|
B:HEM1459
|
3.1
|
16.1
|
1.0
|
C4C
|
B:HEM1459
|
3.1
|
17.3
|
1.0
|
C1A
|
B:HEM1459
|
3.1
|
15.5
|
1.0
|
CHC
|
B:HEM1459
|
3.4
|
17.0
|
1.0
|
CHA
|
B:HEM1459
|
3.4
|
16.9
|
1.0
|
CHD
|
B:HEM1459
|
3.4
|
17.9
|
1.0
|
CHB
|
B:HEM1459
|
3.4
|
16.1
|
1.0
|
CB
|
B:CYS400
|
3.4
|
13.7
|
1.0
|
CA
|
B:CYS400
|
4.1
|
15.0
|
1.0
|
C3C
|
B:HEM1459
|
4.3
|
17.7
|
1.0
|
C2A
|
B:HEM1459
|
4.3
|
15.5
|
1.0
|
C2C
|
B:HEM1459
|
4.3
|
16.0
|
1.0
|
C3A
|
B:HEM1459
|
4.4
|
15.4
|
1.0
|
C2D
|
B:HEM1459
|
4.4
|
17.4
|
1.0
|
C3D
|
B:HEM1459
|
4.4
|
14.2
|
1.0
|
C2B
|
B:HEM1459
|
4.4
|
15.5
|
1.0
|
C3B
|
B:HEM1459
|
4.4
|
16.1
|
1.0
|
CE2
|
B:PHE87
|
4.4
|
16.1
|
1.0
|
O
|
B:ALA264
|
4.5
|
16.7
|
1.0
|
N
|
B:ILE401
|
4.9
|
15.6
|
1.0
|
C
|
B:CYS400
|
5.0
|
17.8
|
1.0
|
|
Iron binding site 3 out
of 6 in 2uwh
Go back to
Iron Binding Sites List in 2uwh
Iron binding site 3 out
of 6 in the Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe1459
b:17.2
occ:1.00
|
FE
|
C:HEM1459
|
0.0
|
17.2
|
1.0
|
ND
|
C:HEM1459
|
2.0
|
14.8
|
1.0
|
NC
|
C:HEM1459
|
2.0
|
15.5
|
1.0
|
NA
|
C:HEM1459
|
2.0
|
15.8
|
1.0
|
NB
|
C:HEM1459
|
2.0
|
15.4
|
1.0
|
SG
|
C:CYS400
|
2.4
|
17.1
|
1.0
|
C4D
|
C:HEM1459
|
3.0
|
15.9
|
1.0
|
C1C
|
C:HEM1459
|
3.0
|
17.0
|
1.0
|
C4A
|
C:HEM1459
|
3.1
|
16.2
|
1.0
|
C1B
|
C:HEM1459
|
3.1
|
16.6
|
1.0
|
C4B
|
C:HEM1459
|
3.1
|
16.1
|
1.0
|
C1A
|
C:HEM1459
|
3.1
|
15.5
|
1.0
|
C1D
|
C:HEM1459
|
3.1
|
15.5
|
1.0
|
C4C
|
C:HEM1459
|
3.1
|
17.3
|
1.0
|
CB
|
C:CYS400
|
3.3
|
13.7
|
1.0
|
CHA
|
C:HEM1459
|
3.4
|
16.9
|
1.0
|
CHC
|
C:HEM1459
|
3.4
|
17.0
|
1.0
|
CHB
|
C:HEM1459
|
3.4
|
16.1
|
1.0
|
CHD
|
C:HEM1459
|
3.4
|
17.9
|
1.0
|
CA
|
C:CYS400
|
4.0
|
15.0
|
1.0
|
C3C
|
C:HEM1459
|
4.3
|
17.7
|
1.0
|
C2A
|
C:HEM1459
|
4.3
|
15.5
|
1.0
|
C2C
|
C:HEM1459
|
4.3
|
16.0
|
1.0
|
C3A
|
C:HEM1459
|
4.4
|
15.4
|
1.0
|
C3D
|
C:HEM1459
|
4.4
|
14.2
|
1.0
|
C2D
|
C:HEM1459
|
4.4
|
17.4
|
1.0
|
C2B
|
C:HEM1459
|
4.4
|
15.5
|
1.0
|
C3B
|
C:HEM1459
|
4.4
|
16.1
|
1.0
|
CE2
|
C:PHE87
|
4.5
|
16.1
|
1.0
|
O
|
C:ALA264
|
4.7
|
16.7
|
1.0
|
C
|
C:CYS400
|
4.8
|
17.8
|
1.0
|
N
|
C:GLY402
|
4.9
|
17.0
|
1.0
|
N
|
C:ILE401
|
4.9
|
15.6
|
1.0
|
|
Iron binding site 4 out
of 6 in 2uwh
Go back to
Iron Binding Sites List in 2uwh
Iron binding site 4 out
of 6 in the Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe1459
b:17.2
occ:1.00
|
FE
|
D:HEM1459
|
0.0
|
17.2
|
1.0
|
ND
|
D:HEM1459
|
2.0
|
14.8
|
1.0
|
NB
|
D:HEM1459
|
2.0
|
15.4
|
1.0
|
NA
|
D:HEM1459
|
2.0
|
15.8
|
1.0
|
NC
|
D:HEM1459
|
2.0
|
15.5
|
1.0
|
SG
|
D:CYS400
|
2.5
|
17.1
|
1.0
|
C1C
|
D:HEM1459
|
3.0
|
17.0
|
1.0
|
C4D
|
D:HEM1459
|
3.0
|
15.9
|
1.0
|
C1B
|
D:HEM1459
|
3.0
|
16.6
|
1.0
|
C1D
|
D:HEM1459
|
3.1
|
15.5
|
1.0
|
C4A
|
D:HEM1459
|
3.1
|
16.2
|
1.0
|
C4C
|
D:HEM1459
|
3.1
|
17.3
|
1.0
|
C4B
|
D:HEM1459
|
3.1
|
16.1
|
1.0
|
C1A
|
D:HEM1459
|
3.1
|
15.5
|
1.0
|
O
|
D:HOH2047
|
3.1
|
22.6
|
1.0
|
CB
|
D:CYS400
|
3.4
|
13.7
|
1.0
|
CHC
|
D:HEM1459
|
3.4
|
17.0
|
1.0
|
CHD
|
D:HEM1459
|
3.4
|
17.9
|
1.0
|
CHA
|
D:HEM1459
|
3.4
|
16.9
|
1.0
|
CHB
|
D:HEM1459
|
3.4
|
16.1
|
1.0
|
CA
|
D:CYS400
|
4.2
|
15.0
|
1.0
|
C3C
|
D:HEM1459
|
4.3
|
17.7
|
1.0
|
C2A
|
D:HEM1459
|
4.3
|
15.5
|
1.0
|
CE2
|
D:PHE87
|
4.3
|
16.1
|
1.0
|
C2C
|
D:HEM1459
|
4.3
|
16.0
|
1.0
|
C3A
|
D:HEM1459
|
4.4
|
15.4
|
1.0
|
C3D
|
D:HEM1459
|
4.4
|
14.2
|
1.0
|
C2B
|
D:HEM1459
|
4.4
|
15.5
|
1.0
|
C2D
|
D:HEM1459
|
4.4
|
17.4
|
1.0
|
C3B
|
D:HEM1459
|
4.4
|
16.1
|
1.0
|
O
|
D:ALA264
|
4.6
|
16.7
|
1.0
|
|
Iron binding site 5 out
of 6 in 2uwh
Go back to
Iron Binding Sites List in 2uwh
Iron binding site 5 out
of 6 in the Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe1459
b:17.2
occ:1.00
|
FE
|
E:HEM1459
|
0.0
|
17.2
|
1.0
|
NA
|
E:HEM1459
|
2.0
|
15.8
|
1.0
|
ND
|
E:HEM1459
|
2.0
|
14.8
|
1.0
|
NB
|
E:HEM1459
|
2.0
|
15.4
|
1.0
|
NC
|
E:HEM1459
|
2.0
|
15.5
|
1.0
|
SG
|
E:CYS400
|
2.4
|
17.1
|
1.0
|
C1D
|
E:HEM1459
|
3.0
|
15.5
|
1.0
|
C4A
|
E:HEM1459
|
3.0
|
16.2
|
1.0
|
C1C
|
E:HEM1459
|
3.0
|
17.0
|
1.0
|
C4D
|
E:HEM1459
|
3.0
|
15.9
|
1.0
|
C1B
|
E:HEM1459
|
3.1
|
16.6
|
1.0
|
C4B
|
E:HEM1459
|
3.1
|
16.1
|
1.0
|
C1A
|
E:HEM1459
|
3.1
|
15.5
|
1.0
|
C4C
|
E:HEM1459
|
3.1
|
17.3
|
1.0
|
CB
|
E:CYS400
|
3.3
|
13.7
|
1.0
|
CHA
|
E:HEM1459
|
3.4
|
16.9
|
1.0
|
CHD
|
E:HEM1459
|
3.4
|
17.9
|
1.0
|
CHC
|
E:HEM1459
|
3.4
|
17.0
|
1.0
|
CHB
|
E:HEM1459
|
3.4
|
16.1
|
1.0
|
CA
|
E:CYS400
|
4.1
|
15.0
|
1.0
|
C2A
|
E:HEM1459
|
4.3
|
15.5
|
1.0
|
C3C
|
E:HEM1459
|
4.3
|
17.7
|
1.0
|
C3A
|
E:HEM1459
|
4.3
|
15.4
|
1.0
|
CE2
|
E:PHE87
|
4.4
|
16.1
|
1.0
|
C2C
|
E:HEM1459
|
4.4
|
16.0
|
1.0
|
C3D
|
E:HEM1459
|
4.4
|
14.2
|
1.0
|
C2B
|
E:HEM1459
|
4.4
|
15.5
|
1.0
|
C2D
|
E:HEM1459
|
4.4
|
17.4
|
1.0
|
C3B
|
E:HEM1459
|
4.4
|
16.1
|
1.0
|
O
|
E:ALA264
|
4.6
|
16.7
|
1.0
|
C
|
E:CYS400
|
4.9
|
17.8
|
1.0
|
|
Iron binding site 6 out
of 6 in 2uwh
Go back to
Iron Binding Sites List in 2uwh
Iron binding site 6 out
of 6 in the Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Cytochrome P450 BM3 Mutant in Complex with Palmitic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe1459
b:17.2
occ:1.00
|
FE
|
F:HEM1459
|
0.0
|
17.2
|
1.0
|
ND
|
F:HEM1459
|
2.0
|
14.8
|
1.0
|
NA
|
F:HEM1459
|
2.0
|
15.8
|
1.0
|
NB
|
F:HEM1459
|
2.0
|
15.4
|
1.0
|
NC
|
F:HEM1459
|
2.0
|
15.5
|
1.0
|
SG
|
F:CYS400
|
2.2
|
17.1
|
1.0
|
C4D
|
F:HEM1459
|
3.0
|
15.9
|
1.0
|
C1B
|
F:HEM1459
|
3.0
|
16.6
|
1.0
|
C4A
|
F:HEM1459
|
3.0
|
16.2
|
1.0
|
C1C
|
F:HEM1459
|
3.1
|
17.0
|
1.0
|
C1D
|
F:HEM1459
|
3.1
|
15.5
|
1.0
|
C4B
|
F:HEM1459
|
3.1
|
16.1
|
1.0
|
C4C
|
F:HEM1459
|
3.1
|
17.3
|
1.0
|
C1A
|
F:HEM1459
|
3.1
|
15.5
|
1.0
|
CB
|
F:CYS400
|
3.3
|
13.7
|
1.0
|
CHB
|
F:HEM1459
|
3.4
|
16.1
|
1.0
|
CHD
|
F:HEM1459
|
3.4
|
17.9
|
1.0
|
CHA
|
F:HEM1459
|
3.4
|
16.9
|
1.0
|
CHC
|
F:HEM1459
|
3.4
|
17.0
|
1.0
|
CA
|
F:CYS400
|
4.1
|
15.0
|
1.0
|
C3C
|
F:HEM1459
|
4.3
|
17.7
|
1.0
|
C2A
|
F:HEM1459
|
4.3
|
15.5
|
1.0
|
C3A
|
F:HEM1459
|
4.4
|
15.4
|
1.0
|
C3D
|
F:HEM1459
|
4.4
|
14.2
|
1.0
|
C2C
|
F:HEM1459
|
4.4
|
16.0
|
1.0
|
C2B
|
F:HEM1459
|
4.4
|
15.5
|
1.0
|
C2D
|
F:HEM1459
|
4.4
|
17.4
|
1.0
|
C3B
|
F:HEM1459
|
4.4
|
16.1
|
1.0
|
CE2
|
F:PHE87
|
4.5
|
16.1
|
1.0
|
O
|
F:ALA264
|
4.5
|
16.7
|
1.0
|
C
|
F:CYS400
|
4.9
|
17.8
|
1.0
|
|
Reference:
W.-C.Huang,
A.C.G.Westlake,
J.-D.Marechal,
M.G.Joyce,
P.C.E.Moody,
G.C.K.Roberts.
Filling A Hole in Cytochrome P450 BM3 Improves Substrate Binding and Catalytic Efficiency. J.Mol.Biol. V. 373 633 2007.
ISSN: ISSN 0022-2836
PubMed: 17868686
DOI: 10.1016/J.JMB.2007.08.015
Page generated: Sun Aug 4 02:20:19 2024
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