Iron in PDB 8sg5: Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
Enzymatic activity of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
All present enzymatic activity of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole:
1.14.14.1;
Protein crystallography data
The structure of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole, PDB code: 8sg5
was solved by
M.H.Hsu,
E.F.Johnson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
39.10 /
2.80
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
104.131,
200.679,
110.819,
90,
92.01,
90
|
|
R / Rfree (%)
|
20.3 /
24.1
|
Other elements in 8sg5:
The structure of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole also contains other interesting chemical elements:
Iron Binding Sites:
The binding sites of Iron atom in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
(pdb code 8sg5). This binding sites where shown within
5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the
Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole, PDB code: 8sg5:
Jump to Iron binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Iron binding site 1 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 1 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 1 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Fe601
b:69.6
occ:1.00
|
FE
|
A:HEM601
|
0.0
|
69.6
|
1.0
|
|
ND
|
A:HEM601
|
1.9
|
64.6
|
1.0
|
|
NAN
|
A:CL6602
|
1.9
|
58.7
|
1.0
|
|
NA
|
A:HEM601
|
2.0
|
62.2
|
1.0
|
|
NC
|
A:HEM601
|
2.1
|
65.3
|
1.0
|
|
NB
|
A:HEM601
|
2.1
|
61.8
|
1.0
|
|
SG
|
A:CYS441
|
2.3
|
62.4
|
1.0
|
|
C1D
|
A:HEM601
|
2.9
|
63.5
|
1.0
|
|
C4D
|
A:HEM601
|
2.9
|
62.8
|
1.0
|
|
CAM
|
A:CL6602
|
2.9
|
58.1
|
1.0
|
|
CAQ
|
A:CL6602
|
3.0
|
57.5
|
1.0
|
|
C1A
|
A:HEM601
|
3.0
|
61.6
|
1.0
|
|
C4C
|
A:HEM601
|
3.0
|
63.7
|
1.0
|
|
C4A
|
A:HEM601
|
3.0
|
62.2
|
1.0
|
|
C1B
|
A:HEM601
|
3.1
|
61.6
|
1.0
|
|
C4B
|
A:HEM601
|
3.1
|
59.8
|
1.0
|
|
C1C
|
A:HEM601
|
3.1
|
64.0
|
1.0
|
|
CHA
|
A:HEM601
|
3.4
|
60.9
|
1.0
|
|
CHD
|
A:HEM601
|
3.4
|
64.0
|
1.0
|
|
CB
|
A:CYS441
|
3.4
|
59.5
|
1.0
|
|
CHB
|
A:HEM601
|
3.5
|
62.3
|
1.0
|
|
CHC
|
A:HEM601
|
3.5
|
59.0
|
1.0
|
|
NAO
|
A:CL6602
|
4.1
|
56.3
|
1.0
|
|
CAP
|
A:CL6602
|
4.1
|
55.6
|
1.0
|
|
CA
|
A:CYS441
|
4.1
|
62.7
|
1.0
|
|
C2D
|
A:HEM601
|
4.1
|
61.4
|
1.0
|
|
C3D
|
A:HEM601
|
4.1
|
61.7
|
1.0
|
|
C2A
|
A:HEM601
|
4.2
|
59.8
|
1.0
|
|
C3A
|
A:HEM601
|
4.2
|
60.4
|
1.0
|
|
C3C
|
A:HEM601
|
4.3
|
64.5
|
1.0
|
|
C2C
|
A:HEM601
|
4.3
|
64.2
|
1.0
|
|
C2B
|
A:HEM601
|
4.3
|
61.1
|
1.0
|
|
C3B
|
A:HEM601
|
4.3
|
60.9
|
1.0
|
|
C
|
A:CYS441
|
4.9
|
66.4
|
1.0
|
|
CLAY
|
A:CL6602
|
4.9
|
61.3
|
1.0
|
|
Iron binding site 2 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 2 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 2 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Fe601
b:69.5
occ:1.00
|
FE
|
B:HEM601
|
0.0
|
69.5
|
1.0
|
|
ND
|
B:HEM601
|
1.9
|
66.8
|
1.0
|
|
NAN
|
B:CL6602
|
1.9
|
62.0
|
1.0
|
|
NA
|
B:HEM601
|
2.0
|
63.0
|
1.0
|
|
NC
|
B:HEM601
|
2.1
|
65.2
|
1.0
|
|
NB
|
B:HEM601
|
2.1
|
63.2
|
1.0
|
|
SG
|
B:CYS441
|
2.3
|
69.1
|
1.0
|
|
C1D
|
B:HEM601
|
2.9
|
67.7
|
1.0
|
|
C4D
|
B:HEM601
|
2.9
|
67.0
|
1.0
|
|
CAM
|
B:CL6602
|
2.9
|
61.8
|
1.0
|
|
C1A
|
B:HEM601
|
3.0
|
65.2
|
1.0
|
|
CAQ
|
B:CL6602
|
3.0
|
62.7
|
1.0
|
|
C4C
|
B:HEM601
|
3.0
|
64.5
|
1.0
|
|
C4A
|
B:HEM601
|
3.1
|
61.7
|
1.0
|
|
C1B
|
B:HEM601
|
3.1
|
63.2
|
1.0
|
|
C4B
|
B:HEM601
|
3.1
|
61.3
|
1.0
|
|
C1C
|
B:HEM601
|
3.1
|
65.4
|
1.0
|
|
CB
|
B:CYS441
|
3.3
|
67.9
|
1.0
|
|
CHA
|
B:HEM601
|
3.3
|
65.0
|
1.0
|
|
CHD
|
B:HEM601
|
3.4
|
67.6
|
1.0
|
|
CHB
|
B:HEM601
|
3.5
|
62.5
|
1.0
|
|
CHC
|
B:HEM601
|
3.5
|
63.0
|
1.0
|
|
NAO
|
B:CL6602
|
4.1
|
61.7
|
1.0
|
|
CAP
|
B:CL6602
|
4.1
|
61.9
|
1.0
|
|
C2D
|
B:HEM601
|
4.1
|
68.2
|
1.0
|
|
C3D
|
B:HEM601
|
4.1
|
68.6
|
1.0
|
|
CA
|
B:CYS441
|
4.2
|
68.4
|
1.0
|
|
C2A
|
B:HEM601
|
4.2
|
63.8
|
1.0
|
|
C3A
|
B:HEM601
|
4.2
|
61.5
|
1.0
|
|
C3C
|
B:HEM601
|
4.3
|
67.1
|
1.0
|
|
C2C
|
B:HEM601
|
4.3
|
67.3
|
1.0
|
|
C2B
|
B:HEM601
|
4.3
|
64.1
|
1.0
|
|
C3B
|
B:HEM601
|
4.3
|
62.4
|
1.0
|
|
C
|
B:CYS441
|
4.9
|
72.1
|
1.0
|
|
Iron binding site 3 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 3 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 3 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Fe601
b:66.0
occ:1.00
|
FE
|
C:HEM601
|
0.0
|
66.0
|
1.0
|
|
ND
|
C:HEM601
|
1.9
|
68.1
|
1.0
|
|
NAN
|
C:CL6602
|
1.9
|
64.1
|
1.0
|
|
NA
|
C:HEM601
|
2.0
|
64.7
|
1.0
|
|
NC
|
C:HEM601
|
2.1
|
67.4
|
1.0
|
|
NB
|
C:HEM601
|
2.1
|
63.9
|
1.0
|
|
SG
|
C:CYS441
|
2.3
|
65.0
|
1.0
|
|
C1D
|
C:HEM601
|
2.9
|
68.3
|
1.0
|
|
CAM
|
C:CL6602
|
2.9
|
64.1
|
1.0
|
|
C4D
|
C:HEM601
|
2.9
|
66.8
|
1.0
|
|
C1A
|
C:HEM601
|
3.0
|
63.8
|
1.0
|
|
CAQ
|
C:CL6602
|
3.0
|
61.8
|
1.0
|
|
C4C
|
C:HEM601
|
3.0
|
67.4
|
1.0
|
|
C4A
|
C:HEM601
|
3.1
|
66.5
|
1.0
|
|
C1B
|
C:HEM601
|
3.1
|
66.0
|
1.0
|
|
C4B
|
C:HEM601
|
3.1
|
66.0
|
1.0
|
|
C1C
|
C:HEM601
|
3.1
|
67.5
|
1.0
|
|
CHA
|
C:HEM601
|
3.4
|
67.0
|
1.0
|
|
CHD
|
C:HEM601
|
3.4
|
67.5
|
1.0
|
|
CB
|
C:CYS441
|
3.4
|
64.1
|
1.0
|
|
CHB
|
C:HEM601
|
3.5
|
65.8
|
1.0
|
|
CHC
|
C:HEM601
|
3.5
|
67.3
|
1.0
|
|
NAO
|
C:CL6602
|
4.1
|
64.9
|
1.0
|
|
CAP
|
C:CL6602
|
4.1
|
61.8
|
1.0
|
|
C2D
|
C:HEM601
|
4.1
|
67.8
|
1.0
|
|
C3D
|
C:HEM601
|
4.2
|
66.0
|
1.0
|
|
C2A
|
C:HEM601
|
4.2
|
68.0
|
1.0
|
|
CA
|
C:CYS441
|
4.2
|
67.7
|
1.0
|
|
C3A
|
C:HEM601
|
4.2
|
65.3
|
1.0
|
|
C3C
|
C:HEM601
|
4.3
|
66.6
|
1.0
|
|
C2C
|
C:HEM601
|
4.3
|
67.4
|
1.0
|
|
C2B
|
C:HEM601
|
4.3
|
68.3
|
1.0
|
|
C3B
|
C:HEM601
|
4.3
|
64.3
|
1.0
|
|
C
|
C:CYS441
|
4.9
|
68.6
|
1.0
|
|
CLAY
|
C:CL6602
|
5.0
|
65.4
|
1.0
|
|
Iron binding site 4 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 4 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 4 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Fe601
b:63.8
occ:1.00
|
FE
|
D:HEM601
|
0.0
|
63.8
|
1.0
|
|
ND
|
D:HEM601
|
1.9
|
67.1
|
1.0
|
|
NA
|
D:HEM601
|
2.0
|
60.5
|
1.0
|
|
NAN
|
D:CL6602
|
2.1
|
62.8
|
1.0
|
|
NC
|
D:HEM601
|
2.1
|
69.8
|
1.0
|
|
NB
|
D:HEM601
|
2.1
|
68.8
|
1.0
|
|
SG
|
D:CYS441
|
2.3
|
61.8
|
1.0
|
|
C4D
|
D:HEM601
|
2.9
|
63.0
|
1.0
|
|
C1D
|
D:HEM601
|
2.9
|
63.5
|
1.0
|
|
C1A
|
D:HEM601
|
3.0
|
61.5
|
1.0
|
|
CAM
|
D:CL6602
|
3.0
|
61.7
|
1.0
|
|
C4C
|
D:HEM601
|
3.0
|
64.4
|
1.0
|
|
C4A
|
D:HEM601
|
3.0
|
62.0
|
1.0
|
|
C1B
|
D:HEM601
|
3.1
|
64.0
|
1.0
|
|
C4B
|
D:HEM601
|
3.1
|
63.5
|
1.0
|
|
C1C
|
D:HEM601
|
3.1
|
66.7
|
1.0
|
|
CAQ
|
D:CL6602
|
3.1
|
63.5
|
1.0
|
|
CHA
|
D:HEM601
|
3.3
|
63.1
|
1.0
|
|
CHD
|
D:HEM601
|
3.4
|
62.7
|
1.0
|
|
CB
|
D:CYS441
|
3.4
|
62.2
|
1.0
|
|
CHB
|
D:HEM601
|
3.5
|
62.9
|
1.0
|
|
CHC
|
D:HEM601
|
3.5
|
63.7
|
1.0
|
|
C3D
|
D:HEM601
|
4.2
|
63.0
|
1.0
|
|
C2D
|
D:HEM601
|
4.2
|
62.7
|
1.0
|
|
C2A
|
D:HEM601
|
4.2
|
59.6
|
1.0
|
|
NAO
|
D:CL6602
|
4.2
|
62.8
|
1.0
|
|
C3A
|
D:HEM601
|
4.2
|
61.1
|
1.0
|
|
CA
|
D:CYS441
|
4.2
|
63.3
|
1.0
|
|
CAP
|
D:CL6602
|
4.3
|
63.9
|
1.0
|
|
C3C
|
D:HEM601
|
4.3
|
67.2
|
1.0
|
|
C2B
|
D:HEM601
|
4.3
|
63.2
|
1.0
|
|
C2C
|
D:HEM601
|
4.3
|
65.7
|
1.0
|
|
C3B
|
D:HEM601
|
4.3
|
64.7
|
1.0
|
|
C
|
D:CYS441
|
5.0
|
63.5
|
1.0
|
|
Iron binding site 5 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 5 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 5 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Fe601
b:74.0
occ:1.00
|
FE
|
E:HEM601
|
0.0
|
74.0
|
1.0
|
|
ND
|
E:HEM601
|
1.9
|
74.0
|
1.0
|
|
NAN
|
E:CL6602
|
2.0
|
70.3
|
1.0
|
|
NA
|
E:HEM601
|
2.0
|
70.0
|
1.0
|
|
NC
|
E:HEM601
|
2.1
|
72.3
|
1.0
|
|
NB
|
E:HEM601
|
2.1
|
71.2
|
1.0
|
|
SG
|
E:CYS441
|
2.3
|
69.7
|
1.0
|
|
C4D
|
E:HEM601
|
2.9
|
74.5
|
1.0
|
|
C1D
|
E:HEM601
|
2.9
|
70.2
|
1.0
|
|
CAM
|
E:CL6602
|
2.9
|
69.6
|
1.0
|
|
C1A
|
E:HEM601
|
3.0
|
70.4
|
1.0
|
|
CAQ
|
E:CL6602
|
3.0
|
69.3
|
1.0
|
|
C4C
|
E:HEM601
|
3.0
|
72.1
|
1.0
|
|
C4A
|
E:HEM601
|
3.1
|
70.4
|
1.0
|
|
C1B
|
E:HEM601
|
3.1
|
71.4
|
1.0
|
|
C4B
|
E:HEM601
|
3.1
|
69.6
|
1.0
|
|
C1C
|
E:HEM601
|
3.1
|
69.7
|
1.0
|
|
CB
|
E:CYS441
|
3.3
|
73.5
|
1.0
|
|
CHA
|
E:HEM601
|
3.3
|
74.4
|
1.0
|
|
CHD
|
E:HEM601
|
3.4
|
71.1
|
1.0
|
|
CHB
|
E:HEM601
|
3.5
|
70.0
|
1.0
|
|
CHC
|
E:HEM601
|
3.5
|
67.7
|
1.0
|
|
NAO
|
E:CL6602
|
4.1
|
68.2
|
1.0
|
|
CA
|
E:CYS441
|
4.1
|
78.3
|
1.0
|
|
CAP
|
E:CL6602
|
4.1
|
66.2
|
1.0
|
|
C2D
|
E:HEM601
|
4.1
|
72.0
|
1.0
|
|
C3D
|
E:HEM601
|
4.1
|
72.7
|
1.0
|
|
C2A
|
E:HEM601
|
4.2
|
71.8
|
1.0
|
|
C3A
|
E:HEM601
|
4.2
|
72.0
|
1.0
|
|
C3C
|
E:HEM601
|
4.3
|
69.7
|
1.0
|
|
C2C
|
E:HEM601
|
4.3
|
72.5
|
1.0
|
|
C2B
|
E:HEM601
|
4.3
|
69.9
|
1.0
|
|
C3B
|
E:HEM601
|
4.3
|
69.0
|
1.0
|
|
C
|
E:CYS441
|
4.9
|
83.1
|
1.0
|
|
N
|
E:ILE442
|
4.9
|
78.2
|
1.0
|
|
Iron binding site 6 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 6 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 6 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Fe601
b:65.4
occ:1.00
|
FE
|
F:HEM601
|
0.0
|
65.4
|
1.0
|
|
ND
|
F:HEM601
|
1.9
|
70.0
|
1.0
|
|
NAN
|
F:CL6602
|
1.9
|
66.3
|
1.0
|
|
NA
|
F:HEM601
|
2.0
|
65.4
|
1.0
|
|
NC
|
F:HEM601
|
2.1
|
71.5
|
1.0
|
|
NB
|
F:HEM601
|
2.1
|
68.0
|
1.0
|
|
SG
|
F:CYS441
|
2.3
|
64.2
|
1.0
|
|
CAM
|
F:CL6602
|
2.9
|
66.2
|
1.0
|
|
C1D
|
F:HEM601
|
2.9
|
67.8
|
1.0
|
|
C4D
|
F:HEM601
|
2.9
|
69.0
|
1.0
|
|
CAQ
|
F:CL6602
|
3.0
|
66.2
|
1.0
|
|
C1A
|
F:HEM601
|
3.0
|
67.5
|
1.0
|
|
C4C
|
F:HEM601
|
3.0
|
73.1
|
1.0
|
|
C4A
|
F:HEM601
|
3.1
|
66.2
|
1.0
|
|
C1B
|
F:HEM601
|
3.1
|
68.2
|
1.0
|
|
C4B
|
F:HEM601
|
3.1
|
68.3
|
1.0
|
|
C1C
|
F:HEM601
|
3.1
|
72.3
|
1.0
|
|
CHA
|
F:HEM601
|
3.4
|
69.9
|
1.0
|
|
CHD
|
F:HEM601
|
3.4
|
70.5
|
1.0
|
|
CB
|
F:CYS441
|
3.5
|
70.4
|
1.0
|
|
CHB
|
F:HEM601
|
3.5
|
67.9
|
1.0
|
|
CHC
|
F:HEM601
|
3.5
|
69.4
|
1.0
|
|
NAO
|
F:CL6602
|
4.1
|
68.6
|
1.0
|
|
CAP
|
F:CL6602
|
4.1
|
67.4
|
1.0
|
|
C2D
|
F:HEM601
|
4.1
|
67.7
|
1.0
|
|
C3D
|
F:HEM601
|
4.1
|
67.1
|
1.0
|
|
C2A
|
F:HEM601
|
4.2
|
70.9
|
1.0
|
|
C3A
|
F:HEM601
|
4.2
|
70.4
|
1.0
|
|
CA
|
F:CYS441
|
4.3
|
71.6
|
1.0
|
|
C3C
|
F:HEM601
|
4.3
|
72.3
|
1.0
|
|
C2C
|
F:HEM601
|
4.3
|
73.0
|
1.0
|
|
C2B
|
F:HEM601
|
4.3
|
69.6
|
1.0
|
|
C3B
|
F:HEM601
|
4.3
|
67.9
|
1.0
|
|
CLAY
|
F:CL6602
|
5.0
|
69.4
|
1.0
|
|
Iron binding site 7 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 7 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 7 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Fe601
b:75.6
occ:1.00
|
FE
|
G:HEM601
|
0.0
|
75.6
|
1.0
|
|
ND
|
G:HEM601
|
1.9
|
73.6
|
1.0
|
|
NAN
|
G:CL6602
|
1.9
|
71.4
|
1.0
|
|
NA
|
G:HEM601
|
2.0
|
72.8
|
1.0
|
|
NC
|
G:HEM601
|
2.1
|
76.6
|
1.0
|
|
NB
|
G:HEM601
|
2.1
|
71.2
|
1.0
|
|
SG
|
G:CYS441
|
2.3
|
74.1
|
1.0
|
|
CAM
|
G:CL6602
|
2.9
|
70.5
|
1.0
|
|
C1D
|
G:HEM601
|
2.9
|
74.3
|
1.0
|
|
C4D
|
G:HEM601
|
2.9
|
74.8
|
1.0
|
|
C1A
|
G:HEM601
|
3.0
|
73.9
|
1.0
|
|
CAQ
|
G:CL6602
|
3.0
|
68.7
|
1.0
|
|
C4C
|
G:HEM601
|
3.0
|
76.7
|
1.0
|
|
C4A
|
G:HEM601
|
3.1
|
72.8
|
1.0
|
|
C1B
|
G:HEM601
|
3.1
|
72.3
|
1.0
|
|
C4B
|
G:HEM601
|
3.1
|
69.8
|
1.0
|
|
C1C
|
G:HEM601
|
3.1
|
74.7
|
1.0
|
|
CHA
|
G:HEM601
|
3.4
|
72.8
|
1.0
|
|
CHD
|
G:HEM601
|
3.4
|
74.0
|
1.0
|
|
CB
|
G:CYS441
|
3.4
|
76.9
|
1.0
|
|
CHB
|
G:HEM601
|
3.5
|
71.6
|
1.0
|
|
CHC
|
G:HEM601
|
3.5
|
73.9
|
1.0
|
|
NAO
|
G:CL6602
|
4.1
|
67.5
|
1.0
|
|
CAP
|
G:CL6602
|
4.1
|
66.0
|
1.0
|
|
C2D
|
G:HEM601
|
4.1
|
78.6
|
1.0
|
|
C3D
|
G:HEM601
|
4.1
|
77.5
|
1.0
|
|
CA
|
G:CYS441
|
4.2
|
79.2
|
1.0
|
|
C2A
|
G:HEM601
|
4.2
|
73.8
|
1.0
|
|
C3A
|
G:HEM601
|
4.2
|
72.1
|
1.0
|
|
C3C
|
G:HEM601
|
4.3
|
78.3
|
1.0
|
|
C2C
|
G:HEM601
|
4.3
|
76.4
|
1.0
|
|
C2B
|
G:HEM601
|
4.3
|
76.0
|
1.0
|
|
C3B
|
G:HEM601
|
4.3
|
73.3
|
1.0
|
|
C
|
G:CYS441
|
4.9
|
83.4
|
1.0
|
|
Iron binding site 8 out
of 8 in 8sg5
Go back to
Iron Binding Sites List in 8sg5
Iron binding site 8 out
of 8 in the Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole
 Mono view
 Stereo pair view
|
|
A full contact list of Iron with other atoms in the Fe binding
site number 8 of Cytochrome P450 (Cyp) 3A5 Crystallized with Clotrimazole within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Fe601
b:90.7
occ:1.00
|
FE
|
H:HEM601
|
0.0
|
90.7
|
1.0
|
|
ND
|
H:HEM601
|
1.9
|
93.8
|
1.0
|
|
NAN
|
H:CL6602
|
1.9
|
87.8
|
1.0
|
|
NA
|
H:HEM601
|
2.0
|
90.5
|
1.0
|
|
NC
|
H:HEM601
|
2.1
|
91.7
|
1.0
|
|
NB
|
H:HEM601
|
2.1
|
90.3
|
1.0
|
|
SG
|
H:CYS441
|
2.3
|
96.2
|
1.0
|
|
C4D
|
H:HEM601
|
2.9
|
92.0
|
1.0
|
|
C1D
|
H:HEM601
|
2.9
|
92.8
|
1.0
|
|
CAM
|
H:CL6602
|
2.9
|
84.3
|
1.0
|
|
C1A
|
H:HEM601
|
3.0
|
91.2
|
1.0
|
|
CAQ
|
H:CL6602
|
3.0
|
87.7
|
1.0
|
|
C4C
|
H:HEM601
|
3.0
|
94.6
|
1.0
|
|
C4A
|
H:HEM601
|
3.1
|
89.8
|
1.0
|
|
C1B
|
H:HEM601
|
3.1
|
91.6
|
1.0
|
|
C4B
|
H:HEM601
|
3.1
|
90.5
|
1.0
|
|
C1C
|
H:HEM601
|
3.1
|
93.3
|
1.0
|
|
CB
|
H:CYS441
|
3.3
|
94.9
|
1.0
|
|
CHA
|
H:HEM601
|
3.4
|
88.7
|
1.0
|
|
CHD
|
H:HEM601
|
3.4
|
93.4
|
1.0
|
|
CHB
|
H:HEM601
|
3.5
|
88.9
|
1.0
|
|
CHC
|
H:HEM601
|
3.5
|
92.4
|
1.0
|
|
NAO
|
H:CL6602
|
4.1
|
83.4
|
1.0
|
|
CA
|
H:CYS441
|
4.1
|
95.9
|
1.0
|
|
CAP
|
H:CL6602
|
4.1
|
85.3
|
1.0
|
|
C2D
|
H:HEM601
|
4.1
|
91.3
|
1.0
|
|
C3D
|
H:HEM601
|
4.1
|
92.1
|
1.0
|
|
C2A
|
H:HEM601
|
4.2
|
91.2
|
1.0
|
|
C3A
|
H:HEM601
|
4.2
|
88.2
|
1.0
|
|
C3C
|
H:HEM601
|
4.3
|
95.6
|
1.0
|
|
C2C
|
H:HEM601
|
4.3
|
94.1
|
1.0
|
|
C2B
|
H:HEM601
|
4.3
|
93.4
|
1.0
|
|
C3B
|
H:HEM601
|
4.3
|
90.7
|
1.0
|
|
C
|
H:CYS441
|
4.9
|
105.2
|
1.0
|
|
N
|
H:GLY443
|
4.9
|
101.2
|
1.0
|
|
N
|
H:ILE442
|
4.9
|
103.9
|
1.0
|
|
Reference:
M.H.Hsu,
E.F.Johnson.
Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochrome P450 (Cyp) 3A5 and 3A4. Drug Metab.Dispos. 2023.
ISSN: ESSN 1521-009X
PubMed: 37770228
DOI: 10.1124/DMD.123.001464
Page generated: Thu Dec 28 06:25:51 2023
|
