Fluorine in PDB 4fia: Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
Enzymatic activity of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
All present enzymatic activity of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound:
1.14.13.98;
Protein crystallography data
The structure of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound, PDB code: 4fia
was solved by
C.D.Stout,
I.A.Pikuleva,
N.Mast,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
38.82 /
2.10
|
|
Space group
|
I 41 2 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
121.053,
121.053,
142.339,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
20.8 /
25.3
|
Other elements in 4fia:
The structure of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
(pdb code 4fia). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound, PDB code: 4fia:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 1 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:54.0
occ:0.58
|
F1
|
A:0U9601
|
0.0
|
54.0
|
0.6
|
|
F7A
|
A:198602
|
0.1
|
57.8
|
0.4
|
|
C7
|
A:198602
|
1.3
|
58.6
|
0.4
|
|
C2
|
A:0U9601
|
1.4
|
55.1
|
0.6
|
|
F7B
|
A:198602
|
2.1
|
57.1
|
0.4
|
|
F7C
|
A:198602
|
2.1
|
58.2
|
0.4
|
|
F3
|
A:0U9601
|
2.2
|
52.5
|
0.6
|
|
F4
|
A:0U9601
|
2.2
|
54.6
|
0.6
|
|
C3
|
A:198602
|
2.3
|
58.5
|
0.4
|
|
C5
|
A:0U9601
|
2.3
|
54.8
|
0.6
|
|
C7
|
A:0U9601
|
2.9
|
55.6
|
0.6
|
|
C4
|
A:198602
|
3.0
|
59.0
|
0.4
|
|
C8
|
A:198602
|
3.1
|
58.8
|
0.4
|
|
C8
|
A:0U9601
|
3.1
|
55.5
|
0.6
|
|
C2
|
A:198602
|
3.3
|
60.0
|
0.4
|
|
C6
|
A:0U9601
|
3.3
|
56.9
|
0.6
|
|
CB
|
A:ALA302
|
3.4
|
32.1
|
1.0
|
|
CA
|
A:ALA302
|
3.6
|
32.8
|
1.0
|
|
N8
|
A:198602
|
3.6
|
58.9
|
0.4
|
|
N9
|
A:0U9601
|
3.6
|
55.8
|
0.6
|
|
CE1
|
A:PHE121
|
3.8
|
54.4
|
1.0
|
|
N
|
A:ALA302
|
3.9
|
33.2
|
1.0
|
|
CZ
|
A:PHE121
|
4.0
|
54.9
|
1.0
|
|
CG2
|
A:ILE301
|
4.0
|
35.3
|
1.0
|
|
C10
|
A:0U9601
|
4.2
|
55.4
|
0.6
|
|
C5
|
A:198602
|
4.3
|
58.9
|
0.4
|
|
C12
|
A:0U9601
|
4.5
|
58.1
|
0.6
|
|
C1
|
A:198602
|
4.5
|
61.0
|
0.4
|
|
C
|
A:ILE301
|
4.5
|
33.9
|
1.0
|
|
CB
|
A:ILE301
|
4.8
|
36.1
|
1.0
|
|
O
|
A:HOH705
|
4.8
|
34.0
|
1.0
|
|
C11
|
A:0U9601
|
4.8
|
57.4
|
0.6
|
|
C6
|
A:198602
|
4.9
|
60.4
|
0.4
|
|
O
|
A:ILE301
|
4.9
|
33.7
|
1.0
|
|
C
|
A:ALA302
|
5.0
|
32.5
|
1.0
|
|
CD1
|
A:PHE121
|
5.0
|
55.8
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 2 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:52.5
occ:0.58
|
F3
|
A:0U9601
|
0.0
|
52.5
|
0.6
|
|
F7B
|
A:198602
|
0.1
|
57.1
|
0.4
|
|
C2
|
A:0U9601
|
1.4
|
55.1
|
0.6
|
|
C7
|
A:198602
|
1.4
|
58.6
|
0.4
|
|
F4
|
A:0U9601
|
2.2
|
54.6
|
0.6
|
|
F1
|
A:0U9601
|
2.2
|
54.0
|
0.6
|
|
F7C
|
A:198602
|
2.2
|
58.2
|
0.4
|
|
F7A
|
A:198602
|
2.3
|
57.8
|
0.4
|
|
C5
|
A:0U9601
|
2.4
|
54.8
|
0.6
|
|
C3
|
A:198602
|
2.5
|
58.5
|
0.4
|
|
C6
|
A:0U9601
|
2.7
|
56.9
|
0.6
|
|
C2
|
A:198602
|
2.8
|
60.0
|
0.4
|
|
CG2
|
A:THR475
|
3.6
|
33.5
|
1.0
|
|
C7
|
A:0U9601
|
3.7
|
55.6
|
0.6
|
|
C4
|
A:198602
|
3.8
|
59.0
|
0.4
|
|
CG2
|
A:ILE301
|
3.8
|
35.3
|
1.0
|
|
C12
|
A:0U9601
|
4.1
|
58.1
|
0.6
|
|
C1
|
A:198602
|
4.2
|
61.0
|
0.4
|
|
C8
|
A:0U9601
|
4.4
|
55.5
|
0.6
|
|
C8
|
A:198602
|
4.4
|
58.8
|
0.4
|
|
O
|
A:ALA474
|
4.5
|
39.1
|
1.0
|
|
CB
|
A:ALA474
|
4.5
|
40.7
|
1.0
|
|
CG
|
A:GLU305
|
4.7
|
34.2
|
1.0
|
|
CB
|
A:GLU305
|
4.7
|
30.7
|
1.0
|
|
CZ
|
A:PHE121
|
4.7
|
54.9
|
1.0
|
|
C10
|
A:0U9601
|
4.8
|
55.4
|
0.6
|
|
CA
|
A:ALA302
|
4.9
|
32.8
|
1.0
|
|
N13
|
A:0U9601
|
4.9
|
60.5
|
0.6
|
|
C
|
A:ALA474
|
4.9
|
38.7
|
1.0
|
|
N9
|
A:198602
|
4.9
|
62.8
|
0.4
|
|
C5
|
A:198602
|
4.9
|
58.9
|
0.4
|
|
CG2
|
A:THR306
|
4.9
|
32.2
|
1.0
|
|
C11
|
A:0U9601
|
5.0
|
57.4
|
0.6
|
|
N
|
A:ALA302
|
5.0
|
33.2
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 3 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:54.6
occ:0.58
|
F4
|
A:0U9601
|
0.0
|
54.6
|
0.6
|
|
F7C
|
A:198602
|
0.1
|
58.2
|
0.4
|
|
C2
|
A:0U9601
|
1.4
|
55.1
|
0.6
|
|
C7
|
A:198602
|
1.4
|
58.6
|
0.4
|
|
F7B
|
A:198602
|
2.2
|
57.1
|
0.4
|
|
F3
|
A:0U9601
|
2.2
|
52.5
|
0.6
|
|
F1
|
A:0U9601
|
2.2
|
54.0
|
0.6
|
|
F7A
|
A:198602
|
2.3
|
57.8
|
0.4
|
|
C5
|
A:0U9601
|
2.4
|
54.8
|
0.6
|
|
C3
|
A:198602
|
2.4
|
58.5
|
0.4
|
|
C7
|
A:0U9601
|
3.0
|
55.6
|
0.6
|
|
C8
|
A:0U9601
|
3.0
|
55.5
|
0.6
|
|
C4
|
A:198602
|
3.0
|
59.0
|
0.4
|
|
C8
|
A:198602
|
3.1
|
58.8
|
0.4
|
|
CG2
|
A:THR306
|
3.3
|
32.2
|
1.0
|
|
C6
|
A:0U9601
|
3.5
|
56.9
|
0.6
|
|
C2
|
A:198602
|
3.5
|
60.0
|
0.4
|
|
N9
|
A:0U9601
|
3.5
|
55.8
|
0.6
|
|
N8
|
A:198602
|
3.5
|
58.9
|
0.4
|
|
O
|
A:HOH705
|
3.7
|
34.0
|
1.0
|
|
CG2
|
A:THR475
|
3.8
|
33.5
|
1.0
|
|
CA
|
A:ALA302
|
4.0
|
32.8
|
1.0
|
|
CB
|
A:ALA302
|
4.3
|
32.1
|
1.0
|
|
C10
|
A:0U9601
|
4.3
|
55.4
|
0.6
|
|
C5
|
A:198602
|
4.3
|
58.9
|
0.4
|
|
CB
|
A:THR306
|
4.5
|
29.9
|
1.0
|
|
OG1
|
A:THR306
|
4.6
|
32.3
|
1.0
|
|
C12
|
A:0U9601
|
4.7
|
58.1
|
0.6
|
|
C1
|
A:198602
|
4.7
|
61.0
|
0.4
|
|
N
|
A:ALA302
|
4.8
|
33.2
|
1.0
|
|
O
|
A:ALA302
|
4.8
|
32.4
|
1.0
|
|
N
|
A:THR306
|
4.8
|
28.4
|
1.0
|
|
C11
|
A:0U9601
|
4.9
|
57.4
|
0.6
|
|
C
|
A:ALA302
|
4.9
|
32.5
|
1.0
|
|
C6
|
A:198602
|
5.0
|
60.4
|
0.4
|
|
Fluorine binding site 4 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 4 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:70.8
occ:0.58
|
F28
|
A:0U9601
|
0.0
|
70.8
|
0.6
|
|
F18
|
A:198602
|
0.2
|
70.3
|
0.4
|
|
C18
|
A:198602
|
1.3
|
69.5
|
0.4
|
|
C27
|
A:0U9601
|
1.3
|
69.7
|
0.6
|
|
C17
|
A:198602
|
2.3
|
69.2
|
0.4
|
|
C19
|
A:198602
|
2.3
|
69.5
|
0.4
|
|
C26
|
A:0U9601
|
2.4
|
69.7
|
0.6
|
|
C29
|
A:0U9601
|
2.4
|
69.2
|
0.6
|
|
O
|
A:GLY369
|
2.6
|
33.0
|
1.0
|
|
C5
|
A:198602
|
3.5
|
58.9
|
0.4
|
|
C6
|
A:198602
|
3.5
|
60.4
|
0.4
|
|
C10
|
A:0U9601
|
3.5
|
55.4
|
0.6
|
|
C16
|
A:198602
|
3.6
|
69.0
|
0.4
|
|
O1A
|
A:HEM600
|
3.6
|
33.2
|
1.0
|
|
C11
|
A:0U9601
|
3.6
|
57.4
|
0.6
|
|
C20
|
A:198602
|
3.6
|
68.9
|
0.4
|
|
C25
|
A:0U9601
|
3.6
|
68.8
|
0.6
|
|
C24
|
A:0U9601
|
3.6
|
69.0
|
0.6
|
|
C
|
A:GLY369
|
3.7
|
31.7
|
1.0
|
|
CGA
|
A:HEM600
|
3.8
|
32.3
|
1.0
|
|
CBA
|
A:HEM600
|
3.8
|
31.8
|
1.0
|
|
C15
|
A:198602
|
4.1
|
69.0
|
0.4
|
|
CB
|
A:ALA367
|
4.1
|
28.0
|
1.0
|
|
C23
|
A:0U9601
|
4.1
|
68.9
|
0.6
|
|
N
|
A:GLY369
|
4.4
|
30.6
|
1.0
|
|
CA
|
A:THR370
|
4.5
|
31.1
|
1.0
|
|
O2A
|
A:HEM600
|
4.6
|
34.5
|
1.0
|
|
N
|
A:THR370
|
4.6
|
31.4
|
1.0
|
|
C4
|
A:198602
|
4.6
|
59.0
|
0.4
|
|
C1
|
A:198602
|
4.6
|
61.0
|
0.4
|
|
C7
|
A:0U9601
|
4.6
|
55.6
|
0.6
|
|
OH
|
A:TYR109
|
4.6
|
45.4
|
1.0
|
|
C12
|
A:0U9601
|
4.7
|
58.1
|
0.6
|
|
CA
|
A:GLY369
|
4.7
|
31.8
|
1.0
|
|
CA
|
A:ALA367
|
4.7
|
28.5
|
1.0
|
|
CAA
|
A:HEM600
|
4.8
|
26.1
|
1.0
|
|
C
|
A:ALA367
|
4.9
|
29.2
|
1.0
|
|
CMA
|
A:HEM600
|
4.9
|
29.6
|
1.0
|
|
CB
|
A:THR370
|
5.0
|
31.0
|
1.0
|
|
N
|
A:TRP368
|
5.0
|
29.7
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 5 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:70.3
occ:0.42
|
F18
|
A:198602
|
0.0
|
70.3
|
0.4
|
|
F28
|
A:0U9601
|
0.2
|
70.8
|
0.6
|
|
C18
|
A:198602
|
1.3
|
69.5
|
0.4
|
|
C27
|
A:0U9601
|
1.4
|
69.7
|
0.6
|
|
C19
|
A:198602
|
2.4
|
69.5
|
0.4
|
|
C17
|
A:198602
|
2.4
|
69.2
|
0.4
|
|
C26
|
A:0U9601
|
2.4
|
69.7
|
0.6
|
|
C29
|
A:0U9601
|
2.5
|
69.2
|
0.6
|
|
O
|
A:GLY369
|
2.7
|
33.0
|
1.0
|
|
C5
|
A:198602
|
3.3
|
58.9
|
0.4
|
|
C10
|
A:0U9601
|
3.4
|
55.4
|
0.6
|
|
C6
|
A:198602
|
3.4
|
60.4
|
0.4
|
|
O1A
|
A:HEM600
|
3.4
|
33.2
|
1.0
|
|
C11
|
A:0U9601
|
3.4
|
57.4
|
0.6
|
|
C20
|
A:198602
|
3.6
|
68.9
|
0.4
|
|
C16
|
A:198602
|
3.6
|
69.0
|
0.4
|
|
CGA
|
A:HEM600
|
3.6
|
32.3
|
1.0
|
|
C25
|
A:0U9601
|
3.7
|
68.8
|
0.6
|
|
CBA
|
A:HEM600
|
3.7
|
31.8
|
1.0
|
|
C24
|
A:0U9601
|
3.7
|
69.0
|
0.6
|
|
C
|
A:GLY369
|
3.9
|
31.7
|
1.0
|
|
C15
|
A:198602
|
4.1
|
69.0
|
0.4
|
|
CB
|
A:ALA367
|
4.2
|
28.0
|
1.0
|
|
C23
|
A:0U9601
|
4.2
|
68.9
|
0.6
|
|
C4
|
A:198602
|
4.4
|
59.0
|
0.4
|
|
C7
|
A:0U9601
|
4.4
|
55.6
|
0.6
|
|
O2A
|
A:HEM600
|
4.5
|
34.5
|
1.0
|
|
C1
|
A:198602
|
4.5
|
61.0
|
0.4
|
|
C12
|
A:0U9601
|
4.6
|
58.1
|
0.6
|
|
OH
|
A:TYR109
|
4.6
|
45.4
|
1.0
|
|
N
|
A:GLY369
|
4.6
|
30.6
|
1.0
|
|
CA
|
A:THR370
|
4.6
|
31.1
|
1.0
|
|
N
|
A:THR370
|
4.7
|
31.4
|
1.0
|
|
CAA
|
A:HEM600
|
4.7
|
26.1
|
1.0
|
|
CA
|
A:ALA367
|
4.8
|
28.5
|
1.0
|
|
CA
|
A:GLY369
|
4.9
|
31.8
|
1.0
|
|
CMA
|
A:HEM600
|
4.9
|
29.6
|
1.0
|
|
C8
|
A:0U9601
|
4.9
|
55.5
|
0.6
|
|
O10
|
A:198602
|
5.0
|
64.2
|
0.4
|
|
C8
|
A:198602
|
5.0
|
58.8
|
0.4
|
|
Fluorine binding site 6 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 6 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:57.1
occ:0.42
|
F7B
|
A:198602
|
0.0
|
57.1
|
0.4
|
|
F3
|
A:0U9601
|
0.1
|
52.5
|
0.6
|
|
C2
|
A:0U9601
|
1.3
|
55.1
|
0.6
|
|
C7
|
A:198602
|
1.4
|
58.6
|
0.4
|
|
F1
|
A:0U9601
|
2.1
|
54.0
|
0.6
|
|
F4
|
A:0U9601
|
2.2
|
54.6
|
0.6
|
|
F7C
|
A:198602
|
2.2
|
58.2
|
0.4
|
|
F7A
|
A:198602
|
2.2
|
57.8
|
0.4
|
|
C5
|
A:0U9601
|
2.3
|
54.8
|
0.6
|
|
C3
|
A:198602
|
2.4
|
58.5
|
0.4
|
|
C6
|
A:0U9601
|
2.6
|
56.9
|
0.6
|
|
C2
|
A:198602
|
2.7
|
60.0
|
0.4
|
|
C7
|
A:0U9601
|
3.6
|
55.6
|
0.6
|
|
CG2
|
A:THR475
|
3.6
|
33.5
|
1.0
|
|
C4
|
A:198602
|
3.7
|
59.0
|
0.4
|
|
CG2
|
A:ILE301
|
3.9
|
35.3
|
1.0
|
|
C12
|
A:0U9601
|
4.0
|
58.1
|
0.6
|
|
C1
|
A:198602
|
4.1
|
61.0
|
0.4
|
|
C8
|
A:0U9601
|
4.3
|
55.5
|
0.6
|
|
C8
|
A:198602
|
4.3
|
58.8
|
0.4
|
|
O
|
A:ALA474
|
4.4
|
39.1
|
1.0
|
|
CB
|
A:ALA474
|
4.5
|
40.7
|
1.0
|
|
CZ
|
A:PHE121
|
4.7
|
54.9
|
1.0
|
|
C10
|
A:0U9601
|
4.7
|
55.4
|
0.6
|
|
C5
|
A:198602
|
4.8
|
58.9
|
0.4
|
|
N9
|
A:198602
|
4.8
|
62.8
|
0.4
|
|
N13
|
A:0U9601
|
4.8
|
60.5
|
0.6
|
|
CG
|
A:GLU305
|
4.8
|
34.2
|
1.0
|
|
C11
|
A:0U9601
|
4.8
|
57.4
|
0.6
|
|
CB
|
A:GLU305
|
4.8
|
30.7
|
1.0
|
|
C
|
A:ALA474
|
4.9
|
38.7
|
1.0
|
|
CA
|
A:ALA302
|
4.9
|
32.8
|
1.0
|
|
C6
|
A:198602
|
4.9
|
60.4
|
0.4
|
|
CG2
|
A:THR306
|
4.9
|
32.2
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 7 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:58.2
occ:0.42
|
F7C
|
A:198602
|
0.0
|
58.2
|
0.4
|
|
F4
|
A:0U9601
|
0.1
|
54.6
|
0.6
|
|
C2
|
A:0U9601
|
1.3
|
55.1
|
0.6
|
|
C7
|
A:198602
|
1.4
|
58.6
|
0.4
|
|
F1
|
A:0U9601
|
2.1
|
54.0
|
0.6
|
|
F7B
|
A:198602
|
2.2
|
57.1
|
0.4
|
|
F3
|
A:0U9601
|
2.2
|
52.5
|
0.6
|
|
F7A
|
A:198602
|
2.2
|
57.8
|
0.4
|
|
C5
|
A:0U9601
|
2.3
|
54.8
|
0.6
|
|
C3
|
A:198602
|
2.4
|
58.5
|
0.4
|
|
C7
|
A:0U9601
|
2.9
|
55.6
|
0.6
|
|
C8
|
A:0U9601
|
2.9
|
55.5
|
0.6
|
|
C4
|
A:198602
|
3.0
|
59.0
|
0.4
|
|
C8
|
A:198602
|
3.0
|
58.8
|
0.4
|
|
CG2
|
A:THR306
|
3.3
|
32.2
|
1.0
|
|
N9
|
A:0U9601
|
3.4
|
55.8
|
0.6
|
|
N8
|
A:198602
|
3.4
|
58.9
|
0.4
|
|
C6
|
A:0U9601
|
3.4
|
56.9
|
0.6
|
|
C2
|
A:198602
|
3.4
|
60.0
|
0.4
|
|
O
|
A:HOH705
|
3.7
|
34.0
|
1.0
|
|
CG2
|
A:THR475
|
3.9
|
33.5
|
1.0
|
|
CA
|
A:ALA302
|
4.0
|
32.8
|
1.0
|
|
CB
|
A:ALA302
|
4.2
|
32.1
|
1.0
|
|
C10
|
A:0U9601
|
4.2
|
55.4
|
0.6
|
|
C5
|
A:198602
|
4.3
|
58.9
|
0.4
|
|
CB
|
A:THR306
|
4.6
|
29.9
|
1.0
|
|
OG1
|
A:THR306
|
4.6
|
32.3
|
1.0
|
|
C12
|
A:0U9601
|
4.6
|
58.1
|
0.6
|
|
C1
|
A:198602
|
4.6
|
61.0
|
0.4
|
|
N
|
A:ALA302
|
4.8
|
33.2
|
1.0
|
|
O
|
A:ALA302
|
4.8
|
32.4
|
1.0
|
|
C11
|
A:0U9601
|
4.9
|
57.4
|
0.6
|
|
C
|
A:ALA302
|
4.9
|
32.5
|
1.0
|
|
C6
|
A:198602
|
4.9
|
60.4
|
0.4
|
|
N
|
A:THR306
|
4.9
|
28.4
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 4fia
Go back to
Fluorine Binding Sites List in 4fia
Fluorine binding site 8 out
of 8 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:57.8
occ:0.42
|
F7A
|
A:198602
|
0.0
|
57.8
|
0.4
|
|
F1
|
A:0U9601
|
0.1
|
54.0
|
0.6
|
|
C7
|
A:198602
|
1.4
|
58.6
|
0.4
|
|
C2
|
A:0U9601
|
1.4
|
55.1
|
0.6
|
|
F7B
|
A:198602
|
2.2
|
57.1
|
0.4
|
|
F7C
|
A:198602
|
2.2
|
58.2
|
0.4
|
|
F3
|
A:0U9601
|
2.3
|
52.5
|
0.6
|
|
C3
|
A:198602
|
2.3
|
58.5
|
0.4
|
|
C5
|
A:0U9601
|
2.3
|
54.8
|
0.6
|
|
F4
|
A:0U9601
|
2.3
|
54.6
|
0.6
|
|
C7
|
A:0U9601
|
3.0
|
55.6
|
0.6
|
|
C4
|
A:198602
|
3.0
|
59.0
|
0.4
|
|
C8
|
A:198602
|
3.1
|
58.8
|
0.4
|
|
C8
|
A:0U9601
|
3.1
|
55.5
|
0.6
|
|
C2
|
A:198602
|
3.3
|
60.0
|
0.4
|
|
C6
|
A:0U9601
|
3.3
|
56.9
|
0.6
|
|
CB
|
A:ALA302
|
3.4
|
32.1
|
1.0
|
|
CA
|
A:ALA302
|
3.6
|
32.8
|
1.0
|
|
N8
|
A:198602
|
3.6
|
58.9
|
0.4
|
|
N9
|
A:0U9601
|
3.6
|
55.8
|
0.6
|
|
CE1
|
A:PHE121
|
3.7
|
54.4
|
1.0
|
|
N
|
A:ALA302
|
3.9
|
33.2
|
1.0
|
|
CZ
|
A:PHE121
|
3.9
|
54.9
|
1.0
|
|
CG2
|
A:ILE301
|
4.0
|
35.3
|
1.0
|
|
C10
|
A:0U9601
|
4.2
|
55.4
|
0.6
|
|
C5
|
A:198602
|
4.2
|
58.9
|
0.4
|
|
C12
|
A:0U9601
|
4.5
|
58.1
|
0.6
|
|
C1
|
A:198602
|
4.5
|
61.0
|
0.4
|
|
C
|
A:ILE301
|
4.6
|
33.9
|
1.0
|
|
CB
|
A:ILE301
|
4.7
|
36.1
|
1.0
|
|
O
|
A:HOH705
|
4.8
|
34.0
|
1.0
|
|
C11
|
A:0U9601
|
4.8
|
57.4
|
0.6
|
|
C6
|
A:198602
|
4.9
|
60.4
|
0.4
|
|
CD1
|
A:PHE121
|
4.9
|
55.8
|
1.0
|
|
O
|
A:ILE301
|
4.9
|
33.7
|
1.0
|
|
Reference:
N.Mast,
W.Zheng,
C.D.Stout,
I.A.Pikuleva.
Binding of A Cyano- and Fluoro-Containing Drug Bicalutamide to Cytochrome P450 46A1: Unusual Features and Spectral Response. J.Biol.Chem. V. 288 4613 2013.
ISSN: ISSN 0021-9258
PubMed: 23288837
DOI: 10.1074/JBC.M112.438754
Page generated: Thu Aug 1 01:34:32 2024
|
