Fluorine in PDB 5irv: Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
Enzymatic activity of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
All present enzymatic activity of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464:
1.14.14.19;
4.1.2.30;
Protein crystallography data
The structure of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464, PDB code: 5irv
was solved by
E.E.Scott,
E.M.Petrunak,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
39.44 /
3.10
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.954,
153.499,
169.035,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
19.5 /
24.8
|
Other elements in 5irv:
The structure of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
16;
Binding sites:
The binding sites of Fluorine atom in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
(pdb code 5irv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the
Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464, PDB code: 5irv:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 1 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:45.5
occ:1.00
|
F14
|
A:6D8601
|
0.0
|
45.5
|
1.0
|
|
C13
|
A:6D8601
|
1.3
|
50.3
|
1.0
|
|
H131
|
A:6D8601
|
1.9
|
60.3
|
1.0
|
|
F15
|
A:6D8601
|
2.2
|
57.8
|
1.0
|
|
O12
|
A:6D8601
|
2.3
|
45.5
|
1.0
|
|
HB1
|
A:ALA105
|
2.3
|
72.3
|
1.0
|
|
HG21
|
A:ILE205
|
2.6
|
59.3
|
1.0
|
|
C11
|
A:6D8601
|
2.7
|
46.3
|
1.0
|
|
CB
|
A:ALA105
|
3.2
|
60.3
|
1.0
|
|
C16
|
A:6D8601
|
3.2
|
48.1
|
1.0
|
|
O17
|
A:6D8601
|
3.3
|
51.1
|
1.0
|
|
CG2
|
A:ILE205
|
3.4
|
49.4
|
1.0
|
|
HG23
|
A:ILE205
|
3.4
|
59.3
|
1.0
|
|
HB2
|
A:ALA105
|
3.4
|
72.3
|
1.0
|
|
HD22
|
A:LEU209
|
3.5
|
62.6
|
1.0
|
|
HD13
|
A:ILE205
|
3.5
|
48.1
|
1.0
|
|
C10
|
A:6D8601
|
3.5
|
45.6
|
1.0
|
|
HB3
|
A:ALA105
|
3.6
|
72.3
|
1.0
|
|
HG22
|
A:ILE205
|
3.6
|
59.3
|
1.0
|
|
HD21
|
A:LEU209
|
3.7
|
62.6
|
1.0
|
|
HE2
|
A:PHE114
|
3.7
|
67.0
|
1.0
|
|
H101
|
A:6D8601
|
3.8
|
54.7
|
1.0
|
|
CD2
|
A:LEU209
|
4.0
|
52.1
|
1.0
|
|
HH12
|
A:ARG239
|
4.3
|
85.7
|
1.0
|
|
O
|
A:ALA105
|
4.3
|
53.6
|
1.0
|
|
C21
|
A:6D8601
|
4.3
|
48.0
|
1.0
|
|
CA
|
A:ALA105
|
4.3
|
53.1
|
1.0
|
|
HA
|
A:ALA105
|
4.3
|
63.7
|
1.0
|
|
CD1
|
A:ILE205
|
4.4
|
40.1
|
1.0
|
|
HD23
|
A:LEU209
|
4.5
|
62.6
|
1.0
|
|
C09
|
A:6D8601
|
4.6
|
42.8
|
1.0
|
|
C
|
A:ALA105
|
4.6
|
57.4
|
1.0
|
|
CE2
|
A:PHE114
|
4.6
|
55.8
|
1.0
|
|
C18
|
A:6D8601
|
4.6
|
48.7
|
1.0
|
|
HD13
|
A:LEU209
|
4.6
|
51.2
|
1.0
|
|
CB
|
A:ILE205
|
4.6
|
41.1
|
1.0
|
|
HG12
|
A:ILE205
|
4.8
|
51.8
|
1.0
|
|
NH1
|
A:ARG239
|
4.8
|
71.4
|
1.0
|
|
HD11
|
A:LEU209
|
4.8
|
51.2
|
1.0
|
|
HD12
|
A:ILE205
|
4.8
|
48.1
|
1.0
|
|
H181
|
A:6D8601
|
4.9
|
58.5
|
1.0
|
|
HH22
|
A:ARG239
|
4.9
|
73.9
|
1.0
|
|
C22
|
A:6D8601
|
4.9
|
47.6
|
1.0
|
|
CG1
|
A:ILE205
|
4.9
|
43.1
|
1.0
|
|
HB
|
A:ILE205
|
4.9
|
49.3
|
1.0
|
|
HA3
|
A:GLY301
|
4.9
|
70.6
|
1.0
|
|
H211
|
A:6D8601
|
4.9
|
57.6
|
1.0
|
|
Fluorine binding site 2 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 2 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:57.8
occ:1.00
|
F15
|
A:6D8601
|
0.0
|
57.8
|
1.0
|
|
C13
|
A:6D8601
|
1.4
|
50.3
|
1.0
|
|
H131
|
A:6D8601
|
1.9
|
60.3
|
1.0
|
|
F14
|
A:6D8601
|
2.2
|
45.5
|
1.0
|
|
O12
|
A:6D8601
|
2.3
|
45.5
|
1.0
|
|
H101
|
A:6D8601
|
2.7
|
54.7
|
1.0
|
|
HB1
|
A:ALA105
|
2.9
|
72.3
|
1.0
|
|
C11
|
A:6D8601
|
3.0
|
46.3
|
1.0
|
|
OD1
|
A:ASP298
|
3.0
|
75.5
|
1.0
|
|
HH12
|
A:ARG239
|
3.1
|
85.7
|
1.0
|
|
C10
|
A:6D8601
|
3.1
|
45.6
|
1.0
|
|
O
|
A:ALA105
|
3.3
|
53.6
|
1.0
|
|
HE2
|
A:PHE114
|
3.4
|
67.0
|
1.0
|
|
CB
|
A:ALA105
|
3.8
|
60.3
|
1.0
|
|
HH22
|
A:ARG239
|
3.8
|
73.9
|
1.0
|
|
NH1
|
A:ARG239
|
3.9
|
71.4
|
1.0
|
|
HA
|
A:ASP298
|
3.9
|
77.1
|
1.0
|
|
HB3
|
A:ALA105
|
4.0
|
72.3
|
1.0
|
|
C
|
A:ALA105
|
4.0
|
57.4
|
1.0
|
|
HD2
|
A:PHE114
|
4.0
|
71.6
|
1.0
|
|
C16
|
A:6D8601
|
4.2
|
48.1
|
1.0
|
|
CE2
|
A:PHE114
|
4.2
|
55.8
|
1.0
|
|
CG
|
A:ASP298
|
4.2
|
75.9
|
1.0
|
|
HH11
|
A:ARG239
|
4.4
|
85.7
|
1.0
|
|
C09
|
A:6D8601
|
4.4
|
42.8
|
1.0
|
|
CA
|
A:ALA105
|
4.4
|
53.1
|
1.0
|
|
O
|
A:GLY297
|
4.4
|
65.8
|
1.0
|
|
HB2
|
A:ALA105
|
4.5
|
72.3
|
1.0
|
|
CD2
|
A:PHE114
|
4.5
|
59.7
|
1.0
|
|
NH2
|
A:ARG239
|
4.5
|
61.6
|
1.0
|
|
HA
|
A:SER106
|
4.5
|
70.5
|
1.0
|
|
HA
|
A:ALA105
|
4.6
|
63.7
|
1.0
|
|
HA3
|
A:GLY301
|
4.7
|
70.6
|
1.0
|
|
HG21
|
A:ILE205
|
4.7
|
59.3
|
1.0
|
|
CZ
|
A:ARG239
|
4.7
|
69.0
|
1.0
|
|
O17
|
A:6D8601
|
4.7
|
51.1
|
1.0
|
|
CA
|
A:ASP298
|
4.8
|
64.3
|
1.0
|
|
N
|
A:SER106
|
4.8
|
62.7
|
1.0
|
|
HD13
|
A:ILE205
|
4.9
|
48.1
|
1.0
|
|
C
|
A:GLY297
|
4.9
|
57.3
|
1.0
|
|
H081
|
A:6D8601
|
4.9
|
44.6
|
1.0
|
|
HB3
|
A:SER106
|
4.9
|
76.6
|
1.0
|
|
OD2
|
A:ASP298
|
5.0
|
68.2
|
1.0
|
|
Fluorine binding site 3 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 3 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:50.7
occ:1.00
|
F19
|
A:6D8601
|
0.0
|
50.7
|
1.0
|
|
C18
|
A:6D8601
|
1.3
|
48.7
|
1.0
|
|
H181
|
A:6D8601
|
1.9
|
58.5
|
1.0
|
|
F20
|
A:6D8601
|
2.2
|
48.3
|
1.0
|
|
O17
|
A:6D8601
|
2.2
|
51.1
|
1.0
|
|
HA
|
A:ASN202
|
2.8
|
58.0
|
1.0
|
|
OD1
|
A:ASN202
|
2.8
|
65.1
|
1.0
|
|
CG
|
A:ASN202
|
3.1
|
63.0
|
1.0
|
|
HG3
|
A:GLU305
|
3.4
|
81.8
|
1.0
|
|
C16
|
A:6D8601
|
3.4
|
48.1
|
1.0
|
|
CA
|
A:ASN202
|
3.5
|
48.3
|
1.0
|
|
HG13
|
A:ILE206
|
3.5
|
46.8
|
1.0
|
|
HA2
|
A:GLY301
|
3.6
|
70.6
|
1.0
|
|
HB
|
A:ILE205
|
3.6
|
49.3
|
1.0
|
|
CB
|
A:ASN202
|
3.6
|
51.8
|
1.0
|
|
HB3
|
A:ASN202
|
3.6
|
62.1
|
1.0
|
|
ND2
|
A:ASN202
|
3.6
|
65.9
|
1.0
|
|
O
|
A:ASN202
|
3.8
|
48.4
|
1.0
|
|
HD21
|
A:ASN202
|
3.8
|
79.0
|
1.0
|
|
HG21
|
A:ILE205
|
4.0
|
59.3
|
1.0
|
|
HD12
|
A:ILE205
|
4.0
|
48.1
|
1.0
|
|
HG2
|
A:GLU305
|
4.0
|
81.8
|
1.0
|
|
H211
|
A:6D8601
|
4.0
|
57.6
|
1.0
|
|
HA3
|
A:GLY301
|
4.1
|
70.6
|
1.0
|
|
C
|
A:ASN202
|
4.1
|
46.0
|
1.0
|
|
CG
|
A:GLU305
|
4.1
|
68.2
|
1.0
|
|
HD22
|
A:ASN202
|
4.1
|
79.0
|
1.0
|
|
C21
|
A:6D8601
|
4.1
|
48.0
|
1.0
|
|
O
|
A:GLY301
|
4.2
|
58.6
|
1.0
|
|
CA
|
A:GLY301
|
4.2
|
58.8
|
1.0
|
|
HG22
|
A:ILE205
|
4.2
|
59.3
|
1.0
|
|
C11
|
A:6D8601
|
4.3
|
46.3
|
1.0
|
|
HD11
|
A:ILE206
|
4.3
|
57.4
|
1.0
|
|
O12
|
A:6D8601
|
4.3
|
45.5
|
1.0
|
|
CG1
|
A:ILE206
|
4.4
|
39.0
|
1.0
|
|
CB
|
A:ILE205
|
4.4
|
41.1
|
1.0
|
|
CG2
|
A:ILE205
|
4.4
|
49.4
|
1.0
|
|
HD13
|
A:ILE205
|
4.5
|
48.1
|
1.0
|
|
HG12
|
A:ILE206
|
4.5
|
46.8
|
1.0
|
|
HB2
|
A:ASN202
|
4.5
|
62.1
|
1.0
|
|
C
|
A:GLY301
|
4.6
|
52.8
|
1.0
|
|
H
|
A:ILE206
|
4.6
|
39.3
|
1.0
|
|
CD1
|
A:ILE205
|
4.7
|
40.1
|
1.0
|
|
N
|
A:ASN202
|
4.7
|
48.4
|
1.0
|
|
HB2
|
A:GLU305
|
4.7
|
70.2
|
1.0
|
|
CD1
|
A:ILE206
|
4.8
|
47.8
|
1.0
|
|
HD1
|
A:TYR201
|
4.8
|
82.0
|
1.0
|
|
HE1
|
A:TYR201
|
4.8
|
84.0
|
1.0
|
|
HD12
|
A:ILE206
|
4.9
|
57.4
|
1.0
|
|
Fluorine binding site 4 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 4 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:48.3
occ:1.00
|
F20
|
A:6D8601
|
0.0
|
48.3
|
1.0
|
|
C18
|
A:6D8601
|
1.3
|
48.7
|
1.0
|
|
H181
|
A:6D8601
|
1.9
|
58.5
|
1.0
|
|
F19
|
A:6D8601
|
2.2
|
50.7
|
1.0
|
|
H211
|
A:6D8601
|
2.3
|
57.6
|
1.0
|
|
O17
|
A:6D8601
|
2.3
|
51.1
|
1.0
|
|
HG3
|
A:GLU305
|
2.7
|
81.8
|
1.0
|
|
C21
|
A:6D8601
|
2.7
|
48.0
|
1.0
|
|
C16
|
A:6D8601
|
2.8
|
48.1
|
1.0
|
|
HD11
|
A:ILE206
|
3.0
|
57.4
|
1.0
|
|
HG13
|
A:ILE206
|
3.1
|
46.8
|
1.0
|
|
HB2
|
A:GLU305
|
3.2
|
70.2
|
1.0
|
|
O
|
A:GLY301
|
3.2
|
58.6
|
1.0
|
|
HG12
|
A:ILE206
|
3.3
|
46.8
|
1.0
|
|
CG
|
A:GLU305
|
3.4
|
68.2
|
1.0
|
|
CG1
|
A:ILE206
|
3.5
|
39.0
|
1.0
|
|
HG2
|
A:GLU305
|
3.6
|
81.8
|
1.0
|
|
CD1
|
A:ILE206
|
3.7
|
47.8
|
1.0
|
|
CB
|
A:GLU305
|
3.8
|
58.5
|
1.0
|
|
C22
|
A:6D8601
|
4.0
|
47.6
|
1.0
|
|
HB3
|
A:GLU305
|
4.0
|
70.2
|
1.0
|
|
C11
|
A:6D8601
|
4.0
|
46.3
|
1.0
|
|
HA2
|
A:GLY301
|
4.1
|
70.6
|
1.0
|
|
C
|
A:GLY301
|
4.1
|
52.8
|
1.0
|
|
HD12
|
A:ILE206
|
4.2
|
57.4
|
1.0
|
|
HA3
|
A:GLY301
|
4.4
|
70.6
|
1.0
|
|
HD13
|
A:ILE206
|
4.4
|
57.4
|
1.0
|
|
H231
|
A:6D8601
|
4.4
|
49.8
|
1.0
|
|
CA
|
A:GLY301
|
4.4
|
58.8
|
1.0
|
|
HG11
|
A:VAL482
|
4.5
|
61.7
|
1.0
|
|
HG21
|
A:VAL483
|
4.6
|
55.9
|
1.0
|
|
HA
|
A:ASN202
|
4.6
|
58.0
|
1.0
|
|
HG22
|
A:ILE205
|
4.6
|
59.3
|
1.0
|
|
HG23
|
A:VAL483
|
4.6
|
55.9
|
1.0
|
|
CG
|
A:ASN202
|
4.6
|
63.0
|
1.0
|
|
O
|
A:ASN202
|
4.7
|
48.4
|
1.0
|
|
C23
|
A:6D8601
|
4.7
|
41.5
|
1.0
|
|
HB3
|
A:ASN202
|
4.7
|
62.1
|
1.0
|
|
HG13
|
A:VAL482
|
4.7
|
61.7
|
1.0
|
|
H
|
A:GLU305
|
4.7
|
73.6
|
1.0
|
|
CD
|
A:GLU305
|
4.7
|
80.2
|
1.0
|
|
ND2
|
A:ASN202
|
4.7
|
65.9
|
1.0
|
|
OD1
|
A:ASN202
|
4.7
|
65.1
|
1.0
|
|
O12
|
A:6D8601
|
4.8
|
45.5
|
1.0
|
|
HG21
|
A:ILE205
|
4.8
|
59.3
|
1.0
|
|
HD21
|
A:ASN202
|
4.8
|
79.0
|
1.0
|
|
HB
|
A:ILE205
|
4.9
|
49.3
|
1.0
|
|
HA
|
A:ALA302
|
4.9
|
61.3
|
1.0
|
|
C09
|
A:6D8601
|
5.0
|
42.8
|
1.0
|
|
CB
|
A:ILE206
|
5.0
|
37.3
|
1.0
|
|
C10
|
A:6D8601
|
5.0
|
45.6
|
1.0
|
|
HD22
|
A:ASN202
|
5.0
|
79.0
|
1.0
|
|
Fluorine binding site 5 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 5 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:54.6
occ:1.00
|
F14
|
B:6D8601
|
0.0
|
54.6
|
1.0
|
|
C13
|
B:6D8601
|
1.3
|
55.9
|
1.0
|
|
H131
|
B:6D8601
|
1.9
|
67.0
|
1.0
|
|
F15
|
B:6D8601
|
2.2
|
52.4
|
1.0
|
|
O12
|
B:6D8601
|
2.3
|
49.2
|
1.0
|
|
HH12
|
B:ARG239
|
2.3
|
72.1
|
1.0
|
|
NH1
|
B:ARG239
|
2.8
|
60.1
|
1.0
|
|
HH22
|
B:ARG239
|
2.9
|
71.1
|
1.0
|
|
HB1
|
B:ALA105
|
3.1
|
64.6
|
1.0
|
|
HD13
|
B:ILE205
|
3.1
|
56.0
|
1.0
|
|
HH11
|
B:ARG239
|
3.3
|
72.1
|
1.0
|
|
NH2
|
B:ARG239
|
3.3
|
59.2
|
1.0
|
|
O
|
B:ALA105
|
3.4
|
60.4
|
1.0
|
|
CZ
|
B:ARG239
|
3.4
|
63.4
|
1.0
|
|
HG21
|
B:ILE205
|
3.5
|
60.4
|
1.0
|
|
C11
|
B:6D8601
|
3.6
|
51.9
|
1.0
|
|
HA
|
B:ALA105
|
3.8
|
65.7
|
1.0
|
|
CB
|
B:ALA105
|
3.9
|
53.8
|
1.0
|
|
HH21
|
B:ARG239
|
4.0
|
71.1
|
1.0
|
|
H101
|
B:6D8601
|
4.1
|
63.9
|
1.0
|
|
CD1
|
B:ILE205
|
4.1
|
46.7
|
1.0
|
|
C
|
B:ALA105
|
4.2
|
59.9
|
1.0
|
|
CA
|
B:ALA105
|
4.2
|
54.8
|
1.0
|
|
HG22
|
B:VAL236
|
4.2
|
59.7
|
1.0
|
|
C10
|
B:6D8601
|
4.3
|
53.2
|
1.0
|
|
HB2
|
B:ALA105
|
4.3
|
64.6
|
1.0
|
|
HD11
|
B:ILE205
|
4.4
|
56.0
|
1.0
|
|
CG2
|
B:ILE205
|
4.4
|
50.3
|
1.0
|
|
HD12
|
B:ILE205
|
4.4
|
56.0
|
1.0
|
|
NE
|
B:ARG239
|
4.5
|
55.8
|
1.0
|
|
HG23
|
B:ILE205
|
4.6
|
60.4
|
1.0
|
|
HG3
|
B:ARG239
|
4.6
|
76.3
|
1.0
|
|
C16
|
B:6D8601
|
4.6
|
54.6
|
1.0
|
|
HB3
|
B:ALA105
|
4.6
|
64.6
|
1.0
|
|
O17
|
B:6D8601
|
4.6
|
55.9
|
1.0
|
|
HG13
|
B:VAL236
|
4.6
|
60.0
|
1.0
|
|
O
|
B:GLY297
|
4.6
|
66.2
|
1.0
|
|
HA3
|
B:GLY301
|
4.7
|
72.3
|
1.0
|
|
OD1
|
B:ASP298
|
4.8
|
73.7
|
1.0
|
|
F19
|
B:6D8601
|
4.8
|
56.0
|
1.0
|
|
HG22
|
B:ILE205
|
4.9
|
60.4
|
1.0
|
|
HE2
|
B:PHE114
|
4.9
|
73.2
|
1.0
|
|
HE
|
B:ARG239
|
5.0
|
67.0
|
1.0
|
|
HG12
|
B:ILE205
|
5.0
|
64.2
|
1.0
|
|
Fluorine binding site 6 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 6 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:52.4
occ:1.00
|
F15
|
B:6D8601
|
0.0
|
52.4
|
1.0
|
|
C13
|
B:6D8601
|
1.4
|
55.9
|
1.0
|
|
H131
|
B:6D8601
|
1.9
|
67.0
|
1.0
|
|
F14
|
B:6D8601
|
2.2
|
54.6
|
1.0
|
|
O12
|
B:6D8601
|
2.3
|
49.2
|
1.0
|
|
HB1
|
B:ALA105
|
2.3
|
64.6
|
1.0
|
|
C11
|
B:6D8601
|
2.7
|
51.9
|
1.0
|
|
H101
|
B:6D8601
|
2.9
|
63.9
|
1.0
|
|
C10
|
B:6D8601
|
3.0
|
53.2
|
1.0
|
|
HE2
|
B:PHE114
|
3.1
|
73.2
|
1.0
|
|
HG21
|
B:ILE205
|
3.2
|
60.4
|
1.0
|
|
CB
|
B:ALA105
|
3.3
|
53.8
|
1.0
|
|
HB2
|
B:ALA105
|
3.5
|
64.6
|
1.0
|
|
HB3
|
B:ALA105
|
3.7
|
64.6
|
1.0
|
|
C16
|
B:6D8601
|
3.7
|
54.6
|
1.0
|
|
HD22
|
B:LEU209
|
3.7
|
60.7
|
1.0
|
|
HD21
|
B:LEU209
|
3.8
|
60.7
|
1.0
|
|
CG2
|
B:ILE205
|
4.0
|
50.3
|
1.0
|
|
CE2
|
B:PHE114
|
4.0
|
61.0
|
1.0
|
|
HG22
|
B:ILE205
|
4.1
|
60.4
|
1.0
|
|
O
|
B:ALA105
|
4.1
|
60.4
|
1.0
|
|
HG23
|
B:ILE205
|
4.1
|
60.4
|
1.0
|
|
C09
|
B:6D8601
|
4.2
|
51.2
|
1.0
|
|
O17
|
B:6D8601
|
4.2
|
55.9
|
1.0
|
|
HD13
|
B:ILE205
|
4.2
|
56.0
|
1.0
|
|
CD2
|
B:LEU209
|
4.2
|
50.6
|
1.0
|
|
HH12
|
B:ARG239
|
4.2
|
72.1
|
1.0
|
|
CA
|
B:ALA105
|
4.3
|
54.8
|
1.0
|
|
HA
|
B:ALA105
|
4.3
|
65.7
|
1.0
|
|
F19
|
B:6D8601
|
4.3
|
56.0
|
1.0
|
|
C
|
B:ALA105
|
4.5
|
59.9
|
1.0
|
|
HD2
|
B:PHE114
|
4.5
|
74.9
|
1.0
|
|
C21
|
B:6D8601
|
4.7
|
49.5
|
1.0
|
|
HH22
|
B:ARG239
|
4.7
|
71.1
|
1.0
|
|
C18
|
B:6D8601
|
4.7
|
48.1
|
1.0
|
|
CD2
|
B:PHE114
|
4.7
|
62.4
|
1.0
|
|
HD23
|
B:LEU209
|
4.7
|
60.7
|
1.0
|
|
OD1
|
B:ASP298
|
4.8
|
73.7
|
1.0
|
|
HD13
|
B:LEU209
|
4.8
|
80.6
|
1.0
|
|
H181
|
B:6D8601
|
4.8
|
57.7
|
1.0
|
|
C22
|
B:6D8601
|
4.8
|
49.0
|
1.0
|
|
HZ
|
B:PHE114
|
4.9
|
66.1
|
1.0
|
|
HD11
|
B:LEU209
|
4.9
|
80.6
|
1.0
|
|
NH1
|
B:ARG239
|
4.9
|
60.1
|
1.0
|
|
CZ
|
B:PHE114
|
4.9
|
55.1
|
1.0
|
|
HA3
|
B:GLY301
|
5.0
|
72.3
|
1.0
|
|
Fluorine binding site 7 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 7 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:56.0
occ:1.00
|
F19
|
B:6D8601
|
0.0
|
56.0
|
1.0
|
|
C18
|
B:6D8601
|
1.3
|
48.1
|
1.0
|
|
H181
|
B:6D8601
|
1.9
|
57.7
|
1.0
|
|
F20
|
B:6D8601
|
2.2
|
53.0
|
1.0
|
|
O17
|
B:6D8601
|
2.2
|
55.9
|
1.0
|
|
HB
|
B:ILE205
|
2.6
|
52.5
|
1.0
|
|
HG22
|
B:ILE205
|
2.7
|
60.4
|
1.0
|
|
HG21
|
B:ILE205
|
2.7
|
60.4
|
1.0
|
|
HG13
|
B:ILE206
|
2.9
|
52.6
|
1.0
|
|
CG2
|
B:ILE205
|
2.9
|
50.3
|
1.0
|
|
C16
|
B:6D8601
|
3.2
|
54.6
|
1.0
|
|
CB
|
B:ILE205
|
3.2
|
43.7
|
1.0
|
|
HA
|
B:ASN202
|
3.7
|
65.9
|
1.0
|
|
O
|
B:ASN202
|
3.7
|
59.2
|
1.0
|
|
H
|
B:ILE206
|
3.7
|
45.4
|
1.0
|
|
CG1
|
B:ILE206
|
3.7
|
43.8
|
1.0
|
|
HD12
|
B:ILE205
|
3.8
|
56.0
|
1.0
|
|
HG12
|
B:ILE206
|
3.8
|
52.6
|
1.0
|
|
HD13
|
B:ILE205
|
3.8
|
56.0
|
1.0
|
|
N
|
B:ILE206
|
3.9
|
37.8
|
1.0
|
|
HG23
|
B:ILE205
|
3.9
|
60.4
|
1.0
|
|
O12
|
B:6D8601
|
3.9
|
49.2
|
1.0
|
|
C11
|
B:6D8601
|
3.9
|
51.9
|
1.0
|
|
C21
|
B:6D8601
|
4.0
|
49.5
|
1.0
|
|
H211
|
B:6D8601
|
4.0
|
59.4
|
1.0
|
|
CD1
|
B:ILE205
|
4.1
|
46.7
|
1.0
|
|
HA
|
B:ILE206
|
4.2
|
50.9
|
1.0
|
|
C
|
B:ILE205
|
4.2
|
42.8
|
1.0
|
|
CG1
|
B:ILE205
|
4.3
|
53.5
|
1.0
|
|
CA
|
B:ILE205
|
4.3
|
49.5
|
1.0
|
|
F15
|
B:6D8601
|
4.3
|
52.4
|
1.0
|
|
HD11
|
B:ILE206
|
4.4
|
67.1
|
1.0
|
|
HD22
|
B:LEU209
|
4.5
|
60.7
|
1.0
|
|
HG11
|
B:VAL482
|
4.5
|
64.7
|
1.0
|
|
CA
|
B:ASN202
|
4.5
|
55.0
|
1.0
|
|
CA
|
B:ILE206
|
4.5
|
42.4
|
1.0
|
|
C
|
B:ASN202
|
4.5
|
52.2
|
1.0
|
|
C13
|
B:6D8601
|
4.6
|
55.9
|
1.0
|
|
CD1
|
B:ILE206
|
4.6
|
55.9
|
1.0
|
|
CB
|
B:ILE206
|
4.7
|
36.8
|
1.0
|
|
H
|
B:ILE205
|
4.7
|
60.9
|
1.0
|
|
OD1
|
B:ASN202
|
4.8
|
64.5
|
1.0
|
|
F14
|
B:6D8601
|
4.8
|
54.6
|
1.0
|
|
HG3
|
B:GLU305
|
4.8
|
87.3
|
1.0
|
|
HG13
|
B:ILE205
|
4.8
|
64.2
|
1.0
|
|
HB
|
B:ILE206
|
4.9
|
44.2
|
1.0
|
|
HG12
|
B:ILE205
|
4.9
|
64.2
|
1.0
|
|
HD12
|
B:ILE206
|
4.9
|
67.1
|
1.0
|
|
HA3
|
B:GLY301
|
4.9
|
72.3
|
1.0
|
|
HA2
|
B:GLY301
|
4.9
|
72.3
|
1.0
|
|
N
|
B:ILE205
|
5.0
|
50.8
|
1.0
|
|
O
|
B:TYR201
|
5.0
|
49.0
|
1.0
|
|
O
|
B:ILE205
|
5.0
|
45.2
|
1.0
|
|
Fluorine binding site 8 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 8 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:53.0
occ:1.00
|
F20
|
B:6D8601
|
0.0
|
53.0
|
1.0
|
|
C18
|
B:6D8601
|
1.3
|
48.1
|
1.0
|
|
H181
|
B:6D8601
|
1.9
|
57.7
|
1.0
|
|
F19
|
B:6D8601
|
2.2
|
56.0
|
1.0
|
|
O17
|
B:6D8601
|
2.2
|
55.9
|
1.0
|
|
HG13
|
B:ILE206
|
2.7
|
52.6
|
1.0
|
|
HG3
|
B:GLU305
|
2.8
|
87.3
|
1.0
|
|
HD11
|
B:ILE206
|
3.0
|
67.1
|
1.0
|
|
H211
|
B:6D8601
|
3.4
|
59.4
|
1.0
|
|
C16
|
B:6D8601
|
3.4
|
54.6
|
1.0
|
|
CG1
|
B:ILE206
|
3.4
|
43.8
|
1.0
|
|
HA
|
B:ASN202
|
3.4
|
65.9
|
1.0
|
|
HG2
|
B:GLU305
|
3.5
|
87.3
|
1.0
|
|
CG
|
B:GLU305
|
3.5
|
72.8
|
1.0
|
|
CD1
|
B:ILE206
|
3.5
|
55.9
|
1.0
|
|
O
|
B:ASN202
|
3.6
|
59.2
|
1.0
|
|
HG12
|
B:ILE206
|
3.7
|
52.6
|
1.0
|
|
HD12
|
B:ILE206
|
3.7
|
67.1
|
1.0
|
|
HB3
|
B:ASN202
|
3.7
|
55.3
|
1.0
|
|
CG
|
B:ASN202
|
3.8
|
58.0
|
1.0
|
|
C21
|
B:6D8601
|
3.8
|
49.5
|
1.0
|
|
HB2
|
B:GLU305
|
3.8
|
73.0
|
1.0
|
|
OD1
|
B:ASN202
|
3.9
|
64.5
|
1.0
|
|
O
|
B:GLY301
|
4.0
|
60.5
|
1.0
|
|
CA
|
B:ASN202
|
4.0
|
55.0
|
1.0
|
|
CB
|
B:ASN202
|
4.0
|
46.1
|
1.0
|
|
HA2
|
B:GLY301
|
4.1
|
72.3
|
1.0
|
|
ND2
|
B:ASN202
|
4.1
|
65.9
|
1.0
|
|
C
|
B:ASN202
|
4.1
|
52.2
|
1.0
|
|
HB
|
B:ILE205
|
4.2
|
52.5
|
1.0
|
|
CB
|
B:GLU305
|
4.2
|
60.8
|
1.0
|
|
HD22
|
B:ASN202
|
4.4
|
79.0
|
1.0
|
|
HD21
|
B:ASN202
|
4.4
|
79.0
|
1.0
|
|
HD13
|
B:ILE206
|
4.4
|
67.1
|
1.0
|
|
H
|
B:ILE206
|
4.5
|
45.4
|
1.0
|
|
HB3
|
B:GLU305
|
4.6
|
73.0
|
1.0
|
|
C11
|
B:6D8601
|
4.6
|
51.9
|
1.0
|
|
HA3
|
B:GLY301
|
4.7
|
72.3
|
1.0
|
|
CD
|
B:GLU305
|
4.7
|
83.6
|
1.0
|
|
C
|
B:GLY301
|
4.7
|
54.9
|
1.0
|
|
CA
|
B:GLY301
|
4.7
|
60.2
|
1.0
|
|
HG22
|
B:ILE205
|
4.7
|
60.4
|
1.0
|
|
CB
|
B:ILE206
|
4.7
|
36.8
|
1.0
|
|
HB
|
B:ILE206
|
4.8
|
44.2
|
1.0
|
|
HG21
|
B:ILE205
|
4.8
|
60.4
|
1.0
|
|
N
|
B:ILE206
|
4.9
|
37.8
|
1.0
|
|
O12
|
B:6D8601
|
4.9
|
49.2
|
1.0
|
|
HB2
|
B:ASN202
|
5.0
|
55.3
|
1.0
|
|
H
|
B:GLU305
|
5.0
|
63.5
|
1.0
|
|
Fluorine binding site 9 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 9 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F601
b:58.2
occ:1.00
|
F14
|
C:6D8601
|
0.0
|
58.2
|
1.0
|
|
C13
|
C:6D8601
|
1.3
|
48.5
|
1.0
|
|
H131
|
C:6D8601
|
1.9
|
58.2
|
1.0
|
|
F15
|
C:6D8601
|
2.2
|
54.8
|
1.0
|
|
HB1
|
C:ALA105
|
2.2
|
51.3
|
1.0
|
|
O12
|
C:6D8601
|
2.3
|
35.0
|
1.0
|
|
C11
|
C:6D8601
|
2.7
|
37.0
|
1.0
|
|
HE2
|
C:PHE114
|
2.7
|
40.1
|
1.0
|
|
H101
|
C:6D8601
|
3.0
|
42.2
|
1.0
|
|
C10
|
C:6D8601
|
3.1
|
35.2
|
1.0
|
|
CB
|
C:ALA105
|
3.1
|
42.8
|
1.0
|
|
HB3
|
C:ALA105
|
3.3
|
51.3
|
1.0
|
|
O
|
C:ALA105
|
3.3
|
47.3
|
1.0
|
|
CE2
|
C:PHE114
|
3.6
|
33.4
|
1.0
|
|
C16
|
C:6D8601
|
3.6
|
38.7
|
1.0
|
|
HD2
|
C:PHE114
|
3.7
|
46.2
|
1.0
|
|
HB2
|
C:ALA105
|
3.8
|
51.3
|
1.0
|
|
C
|
C:ALA105
|
3.8
|
33.8
|
1.0
|
|
CA
|
C:ALA105
|
4.0
|
38.3
|
1.0
|
|
CD2
|
C:PHE114
|
4.0
|
38.5
|
1.0
|
|
HH12
|
C:ARG239
|
4.1
|
78.4
|
1.0
|
|
O17
|
C:6D8601
|
4.1
|
45.9
|
1.0
|
|
C09
|
C:6D8601
|
4.2
|
35.8
|
1.0
|
|
HA
|
C:ALA105
|
4.2
|
46.0
|
1.0
|
|
HG21
|
C:ILE205
|
4.2
|
61.0
|
1.0
|
|
OD1
|
C:ASP298
|
4.3
|
56.5
|
1.0
|
|
HD21
|
C:LEU209
|
4.3
|
67.6
|
1.0
|
|
HH22
|
C:ARG239
|
4.5
|
57.5
|
1.0
|
|
HD22
|
C:LEU209
|
4.5
|
67.6
|
1.0
|
|
C21
|
C:6D8601
|
4.6
|
37.2
|
1.0
|
|
N
|
C:SER106
|
4.6
|
29.9
|
1.0
|
|
HA
|
C:SER106
|
4.7
|
42.0
|
1.0
|
|
CZ
|
C:PHE114
|
4.7
|
41.2
|
1.0
|
|
HB3
|
C:SER106
|
4.8
|
54.9
|
1.0
|
|
C22
|
C:6D8601
|
4.8
|
33.8
|
1.0
|
|
HZ
|
C:PHE114
|
4.8
|
49.4
|
1.0
|
|
NH1
|
C:ARG239
|
4.8
|
65.3
|
1.0
|
|
HG23
|
C:ILE205
|
4.9
|
61.0
|
1.0
|
|
CD2
|
C:LEU209
|
4.9
|
56.3
|
1.0
|
|
CG2
|
C:ILE205
|
4.9
|
50.8
|
1.0
|
|
HD13
|
C:ILE205
|
5.0
|
61.1
|
1.0
|
|
Fluorine binding site 10 out
of 16 in 5irv
Go back to
Fluorine Binding Sites List in 5irv
Fluorine binding site 10 out
of 16 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F601
b:54.8
occ:1.00
|
F15
|
C:6D8601
|
0.0
|
54.8
|
1.0
|
|
C13
|
C:6D8601
|
1.4
|
48.5
|
1.0
|
|
H131
|
C:6D8601
|
1.9
|
58.2
|
1.0
|
|
F14
|
C:6D8601
|
2.2
|
58.2
|
1.0
|
|
O12
|
C:6D8601
|
2.3
|
35.0
|
1.0
|
|
H101
|
C:6D8601
|
2.4
|
42.2
|
1.0
|
|
OD1
|
C:ASP298
|
2.4
|
56.5
|
1.0
|
|
HH12
|
C:ARG239
|
2.8
|
78.4
|
1.0
|
|
C10
|
C:6D8601
|
3.0
|
35.2
|
1.0
|
|
C11
|
C:6D8601
|
3.0
|
37.0
|
1.0
|
|
HA
|
C:ASP298
|
3.2
|
48.6
|
1.0
|
|
O
|
C:ALA105
|
3.4
|
47.3
|
1.0
|
|
CG
|
C:ASP298
|
3.6
|
58.5
|
1.0
|
|
NH1
|
C:ARG239
|
3.6
|
65.3
|
1.0
|
|
HE2
|
C:PHE114
|
3.8
|
40.1
|
1.0
|
|
HH22
|
C:ARG239
|
3.9
|
57.5
|
1.0
|
|
O
|
C:GLY297
|
4.0
|
38.4
|
1.0
|
|
CA
|
C:ASP298
|
4.0
|
40.5
|
1.0
|
|
HB1
|
C:ALA105
|
4.0
|
51.3
|
1.0
|
|
HH11
|
C:ARG239
|
4.0
|
78.4
|
1.0
|
|
HD2
|
C:PHE114
|
4.1
|
46.2
|
1.0
|
|
HA
|
C:SER106
|
4.2
|
42.0
|
1.0
|
|
C
|
C:GLY297
|
4.3
|
48.8
|
1.0
|
|
N
|
C:ASP298
|
4.3
|
44.3
|
1.0
|
|
C09
|
C:6D8601
|
4.3
|
35.8
|
1.0
|
|
C
|
C:ALA105
|
4.3
|
33.8
|
1.0
|
|
C16
|
C:6D8601
|
4.4
|
38.7
|
1.0
|
|
CB
|
C:ASP298
|
4.4
|
42.8
|
1.0
|
|
CE2
|
C:PHE114
|
4.5
|
33.4
|
1.0
|
|
OD2
|
C:ASP298
|
4.5
|
54.8
|
1.0
|
|
NH2
|
C:ARG239
|
4.6
|
47.9
|
1.0
|
|
CZ
|
C:ARG239
|
4.6
|
68.1
|
1.0
|
|
CD2
|
C:PHE114
|
4.6
|
38.5
|
1.0
|
|
H081
|
C:6D8601
|
4.6
|
40.6
|
1.0
|
|
HG22
|
C:THR294
|
4.7
|
62.1
|
1.0
|
|
HG23
|
C:THR294
|
4.7
|
62.1
|
1.0
|
|
H
|
C:ASP298
|
4.8
|
53.2
|
1.0
|
|
HA3
|
C:GLY301
|
4.8
|
73.4
|
1.0
|
|
HB3
|
C:SER106
|
4.8
|
54.9
|
1.0
|
|
CB
|
C:ALA105
|
4.9
|
42.8
|
1.0
|
|
HA3
|
C:GLY297
|
4.9
|
51.9
|
1.0
|
|
CA
|
C:SER106
|
5.0
|
35.0
|
1.0
|
|
C08
|
C:6D8601
|
5.0
|
33.9
|
1.0
|
|
Reference:
E.M.Petrunak,
S.A.Rogers,
J.Aube,
E.E.Scott.
Structural and Functional Evaluation of Clinically Relevant Inhibitors of Steroidogenic Cytochrome P450 17A1. Drug Metab. Dispos. V. 45 635 2017.
ISSN: ESSN 1521-009X
PubMed: 28373265
DOI: 10.1124/DMD.117.075317
Page generated: Thu Aug 1 10:16:20 2024
|
