Iron in PDB 1smj: Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate
Enzymatic activity of Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate
All present enzymatic activity of Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate:
1.14.14.1;
Protein crystallography data
The structure of Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate, PDB code: 1smj
was solved by
M.G.Joyce,
H.M.Girvan,
A.W.Munro,
D.Leys,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
15.00 /
2.75
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
107.312,
166.886,
224.937,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
25.3 /
33.8
|
Iron Binding Sites:
The binding sites of Iron atom in the Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate
(pdb code 1smj). 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 the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate, PDB code: 1smj:
Jump to Iron binding site number:
1;
2;
3;
4;
Iron binding site 1 out
of 4 in 1smj
Go back to
Iron Binding Sites List in 1smj
Iron binding site 1 out
of 4 in the Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe472
b:36.2
occ:1.00
|
FE
|
A:HEM472
|
0.0
|
36.2
|
1.0
|
OE2
|
A:GLU264
|
1.8
|
46.6
|
1.0
|
NA
|
A:HEM472
|
1.8
|
21.9
|
1.0
|
NC
|
A:HEM472
|
1.9
|
24.3
|
1.0
|
NB
|
A:HEM472
|
2.0
|
31.7
|
1.0
|
ND
|
A:HEM472
|
2.1
|
28.2
|
1.0
|
SG
|
A:CYS400
|
2.3
|
35.8
|
1.0
|
CD
|
A:GLU264
|
2.9
|
51.3
|
1.0
|
C4A
|
A:HEM472
|
2.9
|
27.9
|
1.0
|
C1A
|
A:HEM472
|
2.9
|
26.6
|
1.0
|
C4C
|
A:HEM472
|
2.9
|
26.0
|
1.0
|
C1C
|
A:HEM472
|
3.0
|
28.3
|
1.0
|
C1B
|
A:HEM472
|
3.0
|
32.2
|
1.0
|
C4B
|
A:HEM472
|
3.1
|
31.8
|
1.0
|
CB
|
A:CYS400
|
3.1
|
35.2
|
1.0
|
C1D
|
A:HEM472
|
3.1
|
26.3
|
1.0
|
C4D
|
A:HEM472
|
3.1
|
30.6
|
1.0
|
CHD
|
A:HEM472
|
3.3
|
27.3
|
1.0
|
CHB
|
A:HEM472
|
3.4
|
28.6
|
1.0
|
CHA
|
A:HEM472
|
3.4
|
26.5
|
1.0
|
CHC
|
A:HEM472
|
3.4
|
30.3
|
1.0
|
OE1
|
A:GLU264
|
3.7
|
46.2
|
1.0
|
CG
|
A:GLU264
|
3.9
|
44.5
|
1.0
|
CA
|
A:CYS400
|
3.9
|
37.4
|
1.0
|
C2A
|
A:HEM472
|
4.1
|
26.3
|
1.0
|
C3A
|
A:HEM472
|
4.1
|
26.3
|
1.0
|
C3C
|
A:HEM472
|
4.1
|
26.8
|
1.0
|
C2C
|
A:HEM472
|
4.2
|
27.6
|
1.0
|
C2B
|
A:HEM472
|
4.2
|
28.6
|
1.0
|
C3B
|
A:HEM472
|
4.2
|
32.0
|
1.0
|
C3D
|
A:HEM472
|
4.4
|
31.2
|
1.0
|
C2D
|
A:HEM472
|
4.4
|
26.8
|
1.0
|
CE2
|
A:PHE87
|
4.4
|
38.4
|
1.0
|
O
|
A:GLU264
|
4.5
|
40.7
|
1.0
|
C
|
A:CYS400
|
4.8
|
37.8
|
1.0
|
N
|
A:GLY402
|
4.8
|
38.7
|
1.0
|
|
Iron binding site 2 out
of 4 in 1smj
Go back to
Iron Binding Sites List in 1smj
Iron binding site 2 out
of 4 in the Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe472
b:50.9
occ:1.00
|
FE
|
B:HEM472
|
0.0
|
50.9
|
1.0
|
NC
|
B:HEM472
|
1.8
|
27.3
|
1.0
|
NB
|
B:HEM472
|
1.9
|
37.9
|
1.0
|
NA
|
B:HEM472
|
1.9
|
34.6
|
1.0
|
ND
|
B:HEM472
|
2.0
|
33.5
|
1.0
|
OE2
|
B:GLU264
|
2.3
|
68.8
|
1.0
|
SG
|
B:CYS400
|
2.4
|
64.5
|
1.0
|
C1C
|
B:HEM472
|
2.7
|
33.8
|
1.0
|
C4B
|
B:HEM472
|
2.8
|
40.9
|
1.0
|
C4C
|
B:HEM472
|
2.9
|
32.7
|
1.0
|
C1A
|
B:HEM472
|
2.9
|
32.8
|
1.0
|
C4A
|
B:HEM472
|
3.0
|
37.5
|
1.0
|
C4D
|
B:HEM472
|
3.0
|
35.5
|
1.0
|
C1B
|
B:HEM472
|
3.0
|
37.2
|
1.0
|
CHC
|
B:HEM472
|
3.1
|
37.0
|
1.0
|
C1D
|
B:HEM472
|
3.1
|
36.1
|
1.0
|
CHA
|
B:HEM472
|
3.3
|
34.0
|
1.0
|
CB
|
B:CYS400
|
3.3
|
59.3
|
1.0
|
CD
|
B:GLU264
|
3.4
|
64.9
|
1.0
|
CHB
|
B:HEM472
|
3.4
|
32.5
|
1.0
|
CHD
|
B:HEM472
|
3.5
|
33.7
|
1.0
|
CG
|
B:GLU264
|
3.8
|
51.5
|
1.0
|
C2C
|
B:HEM472
|
4.0
|
31.0
|
1.0
|
CA
|
B:CYS400
|
4.1
|
59.6
|
1.0
|
C3C
|
B:HEM472
|
4.1
|
29.4
|
1.0
|
C3B
|
B:HEM472
|
4.1
|
35.3
|
1.0
|
CE2
|
B:PHE87
|
4.2
|
37.5
|
1.0
|
C2A
|
B:HEM472
|
4.2
|
34.0
|
1.0
|
C3A
|
B:HEM472
|
4.2
|
39.7
|
1.0
|
C2B
|
B:HEM472
|
4.2
|
32.5
|
1.0
|
C3D
|
B:HEM472
|
4.3
|
38.7
|
1.0
|
C2D
|
B:HEM472
|
4.3
|
33.2
|
1.0
|
O
|
B:GLU264
|
4.4
|
37.8
|
1.0
|
OE1
|
B:GLU264
|
4.5
|
71.4
|
1.0
|
C
|
B:CYS400
|
4.7
|
60.3
|
1.0
|
CD2
|
B:PHE87
|
4.9
|
40.9
|
1.0
|
OG1
|
B:THR268
|
4.9
|
57.8
|
1.0
|
N
|
B:GLY402
|
4.9
|
54.8
|
1.0
|
N
|
B:ILE401
|
4.9
|
61.0
|
1.0
|
CD1
|
B:PHE393
|
5.0
|
47.0
|
1.0
|
|
Iron binding site 3 out
of 4 in 1smj
Go back to
Iron Binding Sites List in 1smj
Iron binding site 3 out
of 4 in the Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe472
b:41.1
occ:1.00
|
FE
|
C:HEM472
|
0.0
|
41.1
|
1.0
|
NA
|
C:HEM472
|
1.8
|
23.7
|
1.0
|
NC
|
C:HEM472
|
1.9
|
24.2
|
1.0
|
ND
|
C:HEM472
|
1.9
|
30.6
|
1.0
|
OE2
|
C:GLU264
|
2.0
|
65.7
|
1.0
|
NB
|
C:HEM472
|
2.1
|
29.4
|
1.0
|
SG
|
C:CYS400
|
2.8
|
50.3
|
1.0
|
C4C
|
C:HEM472
|
2.8
|
27.0
|
1.0
|
C4D
|
C:HEM472
|
2.8
|
37.1
|
1.0
|
C4A
|
C:HEM472
|
2.9
|
28.0
|
1.0
|
C1A
|
C:HEM472
|
2.9
|
30.5
|
1.0
|
C1D
|
C:HEM472
|
2.9
|
35.2
|
1.0
|
C1C
|
C:HEM472
|
3.0
|
27.4
|
1.0
|
C1B
|
C:HEM472
|
3.1
|
28.1
|
1.0
|
CD
|
C:GLU264
|
3.2
|
63.5
|
1.0
|
C4B
|
C:HEM472
|
3.2
|
32.7
|
1.0
|
CHA
|
C:HEM472
|
3.3
|
31.6
|
1.0
|
CB
|
C:CYS400
|
3.3
|
50.9
|
1.0
|
CHD
|
C:HEM472
|
3.3
|
31.5
|
1.0
|
CHB
|
C:HEM472
|
3.4
|
25.3
|
1.0
|
CHC
|
C:HEM472
|
3.6
|
29.1
|
1.0
|
CG
|
C:GLU264
|
3.7
|
50.4
|
1.0
|
CA
|
C:CYS400
|
4.0
|
52.1
|
1.0
|
C3C
|
C:HEM472
|
4.1
|
27.3
|
1.0
|
C3D
|
C:HEM472
|
4.1
|
41.1
|
1.0
|
C2D
|
C:HEM472
|
4.1
|
37.2
|
1.0
|
C3A
|
C:HEM472
|
4.1
|
30.5
|
1.0
|
C2C
|
C:HEM472
|
4.1
|
26.4
|
1.0
|
C2A
|
C:HEM472
|
4.2
|
27.1
|
1.0
|
OE1
|
C:GLU264
|
4.3
|
65.2
|
1.0
|
C2B
|
C:HEM472
|
4.3
|
29.2
|
1.0
|
C3B
|
C:HEM472
|
4.4
|
30.4
|
1.0
|
CE2
|
C:PHE87
|
4.6
|
43.3
|
1.0
|
O
|
C:GLU264
|
4.6
|
37.5
|
1.0
|
N
|
C:GLY402
|
4.7
|
52.8
|
1.0
|
C
|
C:CYS400
|
4.8
|
50.9
|
1.0
|
CA
|
C:GLY402
|
5.0
|
54.4
|
1.0
|
|
Iron binding site 4 out
of 4 in 1smj
Go back to
Iron Binding Sites List in 1smj
Iron binding site 4 out
of 4 in the Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate
Mono view
Stereo pair view
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Structure of the A264E Mutant of Cytochrome P450 BM3 Complexed with Palmitoleate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe472
b:48.6
occ:1.00
|
FE
|
D:HEM472
|
0.0
|
48.6
|
1.0
|
NB
|
D:HEM472
|
1.8
|
38.0
|
1.0
|
OE2
|
D:GLU264
|
2.0
|
56.1
|
1.0
|
NC
|
D:HEM472
|
2.1
|
34.2
|
1.0
|
NA
|
D:HEM472
|
2.1
|
42.3
|
1.0
|
ND
|
D:HEM472
|
2.1
|
41.8
|
1.0
|
SG
|
D:CYS400
|
2.2
|
60.3
|
1.0
|
C4B
|
D:HEM472
|
2.9
|
38.8
|
1.0
|
C1B
|
D:HEM472
|
2.9
|
40.5
|
1.0
|
CB
|
D:CYS400
|
3.0
|
56.6
|
1.0
|
C4A
|
D:HEM472
|
3.1
|
44.2
|
1.0
|
C4C
|
D:HEM472
|
3.1
|
31.3
|
1.0
|
C1C
|
D:HEM472
|
3.1
|
34.2
|
1.0
|
C1D
|
D:HEM472
|
3.1
|
40.0
|
1.0
|
C4D
|
D:HEM472
|
3.1
|
45.6
|
1.0
|
C1A
|
D:HEM472
|
3.2
|
44.8
|
1.0
|
CD
|
D:GLU264
|
3.2
|
58.7
|
1.0
|
CHB
|
D:HEM472
|
3.3
|
42.4
|
1.0
|
CHC
|
D:HEM472
|
3.3
|
37.4
|
1.0
|
CHD
|
D:HEM472
|
3.5
|
36.4
|
1.0
|
CHA
|
D:HEM472
|
3.5
|
44.4
|
1.0
|
CA
|
D:CYS400
|
3.9
|
56.5
|
1.0
|
CG
|
D:GLU264
|
3.9
|
52.4
|
1.0
|
C3B
|
D:HEM472
|
4.1
|
38.6
|
1.0
|
C2B
|
D:HEM472
|
4.1
|
36.4
|
1.0
|
C3C
|
D:HEM472
|
4.3
|
32.6
|
1.0
|
C2C
|
D:HEM472
|
4.3
|
29.4
|
1.0
|
OE1
|
D:GLU264
|
4.3
|
65.8
|
1.0
|
C3A
|
D:HEM472
|
4.3
|
39.6
|
1.0
|
C2D
|
D:HEM472
|
4.4
|
37.4
|
1.0
|
C3D
|
D:HEM472
|
4.4
|
46.3
|
1.0
|
C2A
|
D:HEM472
|
4.4
|
42.5
|
1.0
|
N
|
D:GLY402
|
4.5
|
54.1
|
1.0
|
CA
|
D:GLY402
|
4.6
|
54.5
|
1.0
|
C
|
D:CYS400
|
4.6
|
55.2
|
1.0
|
O
|
D:GLU264
|
4.6
|
50.2
|
1.0
|
N
|
D:GLN403
|
4.8
|
55.6
|
1.0
|
N
|
D:ILE401
|
5.0
|
54.3
|
1.0
|
|
Reference:
M.G.Joyce,
H.M.Girvan,
A.W.Munro,
D.Leys.
A Single Mutation in Cytochrome P450 BM3 Induces the Conformational Rearrangement Seen Upon Substrate Binding in the Wild-Type Enzyme J.Biol.Chem. V. 279 23287 2004.
ISSN: ISSN 0021-9258
PubMed: 15020590
DOI: 10.1074/JBC.M401717200
Page generated: Sat Aug 3 14:45:40 2024
|