Fluorine in PDB 7m8v: Human CYP11B2 in Complex with LCI699
Enzymatic activity of Human CYP11B2 in Complex with LCI699
All present enzymatic activity of Human CYP11B2 in Complex with LCI699:
1.14.15.4;
1.14.15.5;
Protein crystallography data
The structure of Human CYP11B2 in Complex with LCI699, PDB code: 7m8v
was solved by
E.E.Scott,
S.Brixius-Anderko,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
37.95 /
3.08
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
123.946,
126.423,
174.928,
82.81,
70.03,
79.37
|
|
R / Rfree (%)
|
20.2 /
24.2
|
Other elements in 7m8v:
The structure of Human CYP11B2 in Complex with LCI699 also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Human CYP11B2 in Complex with LCI699
(pdb code 7m8v). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Human CYP11B2 in Complex with LCI699, PDB code: 7m8v:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 1 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:42.0
occ:1.00
|
F08
|
A:YSY601
|
0.0
|
42.0
|
1.0
|
|
C07
|
A:YSY601
|
1.4
|
39.5
|
1.0
|
|
C06
|
A:YSY601
|
2.3
|
38.0
|
1.0
|
|
C09
|
A:YSY601
|
2.4
|
44.3
|
1.0
|
|
HZ
|
A:PHE231
|
2.4
|
37.9
|
1.0
|
|
H101
|
A:YSY601
|
2.6
|
50.8
|
1.0
|
|
H091
|
A:YSY601
|
2.7
|
53.3
|
1.0
|
|
HE1
|
A:PHE231
|
2.8
|
40.0
|
1.0
|
|
HA2
|
A:GLY314
|
2.8
|
53.5
|
1.0
|
|
C10
|
A:YSY601
|
2.8
|
42.1
|
1.0
|
|
CZ
|
A:PHE231
|
3.0
|
31.4
|
1.0
|
|
H112
|
A:YSY601
|
3.2
|
46.5
|
1.0
|
|
H111
|
A:YSY601
|
3.2
|
46.5
|
1.0
|
|
CE1
|
A:PHE231
|
3.2
|
33.1
|
1.0
|
|
C11
|
A:YSY601
|
3.3
|
38.6
|
1.0
|
|
HE1
|
A:MET230
|
3.4
|
35.7
|
1.0
|
|
O
|
A:HOH701
|
3.5
|
49.3
|
1.0
|
|
HH2
|
A:TRP116
|
3.5
|
47.4
|
1.0
|
|
C05
|
A:YSY601
|
3.6
|
40.4
|
1.0
|
|
O
|
A:ALA313
|
3.6
|
42.8
|
1.0
|
|
CA
|
A:GLY314
|
3.6
|
44.4
|
1.0
|
|
C03
|
A:YSY601
|
3.7
|
44.2
|
1.0
|
|
HA3
|
A:GLY314
|
3.7
|
53.5
|
1.0
|
|
C
|
A:ALA313
|
4.1
|
39.5
|
1.0
|
|
C04
|
A:YSY601
|
4.1
|
39.6
|
1.0
|
|
CE
|
A:MET230
|
4.1
|
29.6
|
1.0
|
|
HD22
|
A:LEU227
|
4.1
|
42.0
|
1.0
|
|
N
|
A:GLY314
|
4.2
|
41.7
|
1.0
|
|
HE3
|
A:MET230
|
4.2
|
35.7
|
1.0
|
|
N17
|
A:YSY601
|
4.2
|
35.5
|
1.0
|
|
CE2
|
A:PHE231
|
4.3
|
33.8
|
1.0
|
|
CH2
|
A:TRP116
|
4.3
|
39.3
|
1.0
|
|
H051
|
A:YSY601
|
4.3
|
48.7
|
1.0
|
|
HE2
|
A:MET230
|
4.3
|
35.7
|
1.0
|
|
HB1
|
A:ALA313
|
4.5
|
50.9
|
1.0
|
|
HG23
|
A:THR318
|
4.5
|
53.5
|
1.0
|
|
CD1
|
A:PHE231
|
4.6
|
37.0
|
1.0
|
|
HE2
|
A:PHE231
|
4.6
|
40.7
|
1.0
|
|
HZ2
|
A:TRP116
|
4.8
|
47.0
|
1.0
|
|
C02
|
A:YSY601
|
4.8
|
48.0
|
1.0
|
|
C
|
A:GLY314
|
4.8
|
43.0
|
1.0
|
|
C12
|
A:YSY601
|
4.8
|
37.5
|
1.0
|
|
H
|
A:GLY314
|
4.9
|
50.2
|
1.0
|
|
HE2
|
A:PHE487
|
4.9
|
45.5
|
1.0
|
|
CZ2
|
A:TRP116
|
4.9
|
39.0
|
1.0
|
|
HB3
|
A:ALA313
|
5.0
|
50.9
|
1.0
|
|
CD2
|
A:LEU227
|
5.0
|
34.8
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 2 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:47.3
occ:1.00
|
F08
|
B:YSY601
|
0.0
|
47.3
|
1.0
|
|
C07
|
B:YSY601
|
1.4
|
44.8
|
1.0
|
|
HZ
|
B:PHE231
|
2.3
|
59.3
|
1.0
|
|
C06
|
B:YSY601
|
2.4
|
42.8
|
1.0
|
|
C09
|
B:YSY601
|
2.4
|
48.3
|
1.0
|
|
H091
|
B:YSY601
|
2.6
|
58.1
|
1.0
|
|
H101
|
B:YSY601
|
2.7
|
50.1
|
1.0
|
|
HA2
|
B:GLY314
|
2.7
|
53.8
|
1.0
|
|
C10
|
B:YSY601
|
2.9
|
41.6
|
1.0
|
|
CZ
|
B:PHE231
|
3.0
|
49.2
|
1.0
|
|
HE1
|
B:PHE231
|
3.0
|
61.0
|
1.0
|
|
HE1
|
B:MET230
|
3.3
|
56.9
|
1.0
|
|
H112
|
B:YSY601
|
3.3
|
49.5
|
1.0
|
|
H111
|
B:YSY601
|
3.4
|
49.5
|
1.0
|
|
CE1
|
B:PHE231
|
3.4
|
50.6
|
1.0
|
|
O
|
B:ALA313
|
3.4
|
47.4
|
1.0
|
|
C11
|
B:YSY601
|
3.4
|
41.1
|
1.0
|
|
CA
|
B:GLY314
|
3.5
|
44.6
|
1.0
|
|
C05
|
B:YSY601
|
3.6
|
42.2
|
1.0
|
|
C03
|
B:YSY601
|
3.6
|
45.8
|
1.0
|
|
HD22
|
B:LEU227
|
3.7
|
54.7
|
1.0
|
|
HA3
|
B:GLY314
|
3.7
|
53.8
|
1.0
|
|
HH2
|
B:TRP116
|
3.8
|
54.2
|
1.0
|
|
O
|
B:HOH701
|
3.8
|
58.7
|
1.0
|
|
C
|
B:ALA313
|
3.9
|
43.1
|
1.0
|
|
N
|
B:GLY314
|
4.0
|
43.4
|
1.0
|
|
CE
|
B:MET230
|
4.0
|
47.3
|
1.0
|
|
HE3
|
B:MET230
|
4.1
|
56.9
|
1.0
|
|
C04
|
B:YSY601
|
4.1
|
44.9
|
1.0
|
|
CE2
|
B:PHE231
|
4.1
|
48.8
|
1.0
|
|
HE2
|
B:MET230
|
4.2
|
56.9
|
1.0
|
|
HB1
|
B:ALA313
|
4.2
|
42.5
|
1.0
|
|
N17
|
B:YSY601
|
4.3
|
40.9
|
1.0
|
|
H051
|
B:YSY601
|
4.3
|
50.9
|
1.0
|
|
HE2
|
B:PHE231
|
4.4
|
58.7
|
1.0
|
|
CH2
|
B:TRP116
|
4.5
|
45.0
|
1.0
|
|
CD2
|
B:LEU227
|
4.5
|
45.4
|
1.0
|
|
HG23
|
B:THR318
|
4.6
|
56.5
|
1.0
|
|
H
|
B:GLY314
|
4.7
|
52.2
|
1.0
|
|
CD1
|
B:PHE231
|
4.7
|
47.1
|
1.0
|
|
HD21
|
B:LEU227
|
4.7
|
54.7
|
1.0
|
|
HB3
|
B:ALA313
|
4.7
|
42.5
|
1.0
|
|
C
|
B:GLY314
|
4.7
|
43.5
|
1.0
|
|
C02
|
B:YSY601
|
4.8
|
46.1
|
1.0
|
|
CB
|
B:ALA313
|
4.8
|
35.3
|
1.0
|
|
HD23
|
B:LEU227
|
4.8
|
54.7
|
1.0
|
|
HB2
|
B:ASP317
|
4.8
|
61.2
|
1.0
|
|
C12
|
B:YSY601
|
5.0
|
36.7
|
1.0
|
|
CA
|
B:ALA313
|
5.0
|
42.0
|
1.0
|
|
HZ2
|
B:TRP116
|
5.0
|
56.8
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 3 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F601
b:46.3
occ:1.00
|
F08
|
C:YSY601
|
0.0
|
46.3
|
1.0
|
|
C07
|
C:YSY601
|
1.4
|
45.5
|
1.0
|
|
C06
|
C:YSY601
|
2.3
|
44.9
|
1.0
|
|
C09
|
C:YSY601
|
2.4
|
46.4
|
1.0
|
|
HZ
|
C:PHE231
|
2.4
|
57.6
|
1.0
|
|
H101
|
C:YSY601
|
2.6
|
52.1
|
1.0
|
|
H091
|
C:YSY601
|
2.7
|
55.9
|
1.0
|
|
HA2
|
C:GLY314
|
2.7
|
59.4
|
1.0
|
|
C10
|
C:YSY601
|
2.8
|
43.3
|
1.0
|
|
HE1
|
C:PHE231
|
3.1
|
57.2
|
1.0
|
|
CZ
|
C:PHE231
|
3.1
|
47.8
|
1.0
|
|
H111
|
C:YSY601
|
3.3
|
52.4
|
1.0
|
|
HE1
|
C:MET230
|
3.3
|
54.7
|
1.0
|
|
O
|
C:HOH701
|
3.4
|
47.4
|
1.0
|
|
CE1
|
C:PHE231
|
3.4
|
47.5
|
1.0
|
|
C11
|
C:YSY601
|
3.5
|
43.5
|
1.0
|
|
H112
|
C:YSY601
|
3.5
|
52.4
|
1.0
|
|
O
|
C:ALA313
|
3.5
|
46.5
|
1.0
|
|
C05
|
C:YSY601
|
3.6
|
44.4
|
1.0
|
|
CA
|
C:GLY314
|
3.6
|
49.4
|
1.0
|
|
C03
|
C:YSY601
|
3.7
|
46.1
|
1.0
|
|
HH2
|
C:TRP116
|
3.8
|
65.3
|
1.0
|
|
HA3
|
C:GLY314
|
3.8
|
59.4
|
1.0
|
|
HD22
|
C:LEU227
|
3.8
|
52.3
|
1.0
|
|
C
|
C:ALA313
|
4.0
|
45.8
|
1.0
|
|
N
|
C:GLY314
|
4.0
|
50.0
|
1.0
|
|
C04
|
C:YSY601
|
4.1
|
45.2
|
1.0
|
|
N17
|
C:YSY601
|
4.2
|
37.0
|
1.0
|
|
CE
|
C:MET230
|
4.2
|
45.4
|
1.0
|
|
CE2
|
C:PHE231
|
4.3
|
48.2
|
1.0
|
|
HB1
|
C:ALA313
|
4.3
|
51.7
|
1.0
|
|
H051
|
C:YSY601
|
4.3
|
53.5
|
1.0
|
|
HE3
|
C:MET230
|
4.4
|
54.7
|
1.0
|
|
CH2
|
C:TRP116
|
4.5
|
54.2
|
1.0
|
|
HG23
|
C:THR318
|
4.5
|
55.8
|
1.0
|
|
HE2
|
C:MET230
|
4.5
|
54.7
|
1.0
|
|
HE2
|
C:PHE231
|
4.5
|
58.0
|
1.0
|
|
CD2
|
C:LEU227
|
4.6
|
43.4
|
1.0
|
|
HD21
|
C:LEU227
|
4.7
|
52.3
|
1.0
|
|
H
|
C:GLY314
|
4.7
|
60.2
|
1.0
|
|
C
|
C:GLY314
|
4.7
|
45.3
|
1.0
|
|
CD1
|
C:PHE231
|
4.8
|
45.1
|
1.0
|
|
HB3
|
C:ALA313
|
4.8
|
51.7
|
1.0
|
|
C02
|
C:YSY601
|
4.8
|
47.8
|
1.0
|
|
HB2
|
C:ASP317
|
4.8
|
59.3
|
1.0
|
|
CB
|
C:ALA313
|
4.9
|
43.0
|
1.0
|
|
HD23
|
C:LEU227
|
4.9
|
52.3
|
1.0
|
|
C12
|
C:YSY601
|
4.9
|
35.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 4 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F601
b:42.5
occ:1.00
|
F08
|
D:YSY601
|
0.0
|
42.5
|
1.0
|
|
C07
|
D:YSY601
|
1.4
|
42.9
|
1.0
|
|
HZ
|
D:PHE231
|
2.3
|
50.1
|
1.0
|
|
C06
|
D:YSY601
|
2.3
|
41.3
|
1.0
|
|
C09
|
D:YSY601
|
2.4
|
49.0
|
1.0
|
|
H091
|
D:YSY601
|
2.6
|
59.0
|
1.0
|
|
H101
|
D:YSY601
|
2.6
|
50.2
|
1.0
|
|
HE1
|
D:PHE231
|
2.9
|
47.0
|
1.0
|
|
C10
|
D:YSY601
|
2.9
|
41.7
|
1.0
|
|
HA2
|
D:GLY314
|
2.9
|
51.4
|
1.0
|
|
CZ
|
D:PHE231
|
3.0
|
41.6
|
1.0
|
|
HE1
|
D:MET230
|
3.2
|
51.0
|
1.0
|
|
CE1
|
D:PHE231
|
3.2
|
39.0
|
1.0
|
|
H111
|
D:YSY601
|
3.2
|
49.0
|
1.0
|
|
H112
|
D:YSY601
|
3.3
|
49.0
|
1.0
|
|
O
|
D:ALA313
|
3.3
|
41.9
|
1.0
|
|
C11
|
D:YSY601
|
3.4
|
40.7
|
1.0
|
|
HH2
|
D:TRP116
|
3.5
|
51.7
|
1.0
|
|
C05
|
D:YSY601
|
3.6
|
42.8
|
1.0
|
|
C03
|
D:YSY601
|
3.7
|
48.5
|
1.0
|
|
HD22
|
D:LEU227
|
3.8
|
53.0
|
1.0
|
|
CA
|
D:GLY314
|
3.8
|
42.7
|
1.0
|
|
CE
|
D:MET230
|
3.9
|
42.3
|
1.0
|
|
HA3
|
D:GLY314
|
4.0
|
51.4
|
1.0
|
|
C
|
D:ALA313
|
4.0
|
41.4
|
1.0
|
|
HE3
|
D:MET230
|
4.1
|
51.0
|
1.0
|
|
HE2
|
D:MET230
|
4.1
|
51.0
|
1.0
|
|
C04
|
D:YSY601
|
4.1
|
44.9
|
1.0
|
|
CE2
|
D:PHE231
|
4.1
|
40.0
|
1.0
|
|
CH2
|
D:TRP116
|
4.2
|
42.9
|
1.0
|
|
N
|
D:GLY314
|
4.3
|
40.5
|
1.0
|
|
N17
|
D:YSY601
|
4.3
|
41.8
|
1.0
|
|
H051
|
D:YSY601
|
4.3
|
51.6
|
1.0
|
|
HE2
|
D:PHE231
|
4.4
|
48.2
|
1.0
|
|
HB1
|
D:ALA313
|
4.4
|
46.3
|
1.0
|
|
CD1
|
D:PHE231
|
4.6
|
39.3
|
1.0
|
|
CD2
|
D:LEU227
|
4.6
|
44.0
|
1.0
|
|
HZ2
|
D:TRP116
|
4.7
|
53.7
|
1.0
|
|
HD21
|
D:LEU227
|
4.7
|
53.0
|
1.0
|
|
C02
|
D:YSY601
|
4.8
|
49.8
|
1.0
|
|
HG23
|
D:THR318
|
4.8
|
60.1
|
1.0
|
|
CZ2
|
D:TRP116
|
4.8
|
44.6
|
1.0
|
|
HZ3
|
D:TRP116
|
4.9
|
52.5
|
1.0
|
|
C
|
D:GLY314
|
4.9
|
42.9
|
1.0
|
|
C12
|
D:YSY601
|
4.9
|
36.3
|
1.0
|
|
HD23
|
D:LEU227
|
4.9
|
53.0
|
1.0
|
|
HB3
|
D:ALA313
|
5.0
|
46.3
|
1.0
|
|
HB2
|
D:ASP317
|
5.0
|
59.4
|
1.0
|
|
CZ3
|
D:TRP116
|
5.0
|
43.5
|
1.0
|
|
H
|
D:GLY314
|
5.0
|
48.8
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 5 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F601
b:40.0
occ:1.00
|
F08
|
E:YSY601
|
0.0
|
40.0
|
1.0
|
|
C07
|
E:YSY601
|
1.4
|
44.2
|
1.0
|
|
C06
|
E:YSY601
|
2.4
|
43.6
|
1.0
|
|
C09
|
E:YSY601
|
2.4
|
47.3
|
1.0
|
|
HZ
|
E:PHE231
|
2.6
|
47.5
|
1.0
|
|
H091
|
E:YSY601
|
2.7
|
57.0
|
1.0
|
|
H101
|
E:YSY601
|
2.7
|
48.4
|
1.0
|
|
HA2
|
E:GLY314
|
2.8
|
57.3
|
1.0
|
|
C10
|
E:YSY601
|
2.9
|
40.1
|
1.0
|
|
HE1
|
E:PHE231
|
3.0
|
45.6
|
1.0
|
|
H112
|
E:YSY601
|
3.2
|
46.8
|
1.0
|
|
CZ
|
E:PHE231
|
3.2
|
39.4
|
1.0
|
|
HE1
|
E:MET230
|
3.3
|
42.7
|
1.0
|
|
H111
|
E:YSY601
|
3.3
|
46.8
|
1.0
|
|
O
|
E:ALA313
|
3.4
|
45.7
|
1.0
|
|
C11
|
E:YSY601
|
3.4
|
38.9
|
1.0
|
|
CE1
|
E:PHE231
|
3.5
|
37.9
|
1.0
|
|
HH2
|
E:TRP116
|
3.6
|
48.8
|
1.0
|
|
C05
|
E:YSY601
|
3.6
|
46.1
|
1.0
|
|
CA
|
E:GLY314
|
3.6
|
47.6
|
1.0
|
|
O
|
E:HOH701
|
3.6
|
47.0
|
1.0
|
|
C03
|
E:YSY601
|
3.7
|
43.4
|
1.0
|
|
HA3
|
E:GLY314
|
3.8
|
57.3
|
1.0
|
|
C
|
E:ALA313
|
3.9
|
44.2
|
1.0
|
|
HD22
|
E:LEU227
|
3.9
|
41.0
|
1.0
|
|
CE
|
E:MET230
|
4.0
|
35.5
|
1.0
|
|
N
|
E:GLY314
|
4.1
|
44.3
|
1.0
|
|
C04
|
E:YSY601
|
4.1
|
45.7
|
1.0
|
|
HE3
|
E:MET230
|
4.2
|
42.7
|
1.0
|
|
HE2
|
E:MET230
|
4.2
|
42.7
|
1.0
|
|
HB1
|
E:ALA313
|
4.3
|
52.2
|
1.0
|
|
CH2
|
E:TRP116
|
4.3
|
40.5
|
1.0
|
|
N17
|
E:YSY601
|
4.3
|
35.6
|
1.0
|
|
H051
|
E:YSY601
|
4.4
|
55.6
|
1.0
|
|
CE2
|
E:PHE231
|
4.4
|
43.7
|
1.0
|
|
HG23
|
E:THR318
|
4.7
|
56.1
|
1.0
|
|
HE2
|
E:PHE231
|
4.7
|
52.6
|
1.0
|
|
H
|
E:GLY314
|
4.7
|
53.3
|
1.0
|
|
CD1
|
E:PHE231
|
4.7
|
38.8
|
1.0
|
|
CD2
|
E:LEU227
|
4.8
|
34.0
|
1.0
|
|
HB3
|
E:ALA313
|
4.8
|
52.2
|
1.0
|
|
C02
|
E:YSY601
|
4.8
|
46.3
|
1.0
|
|
C
|
E:GLY314
|
4.8
|
45.5
|
1.0
|
|
HZ2
|
E:TRP116
|
4.8
|
49.2
|
1.0
|
|
HD21
|
E:LEU227
|
4.9
|
41.0
|
1.0
|
|
CB
|
E:ALA313
|
4.9
|
43.4
|
1.0
|
|
C12
|
E:YSY601
|
4.9
|
36.5
|
1.0
|
|
HZ3
|
E:TRP116
|
5.0
|
49.6
|
1.0
|
|
HE2
|
E:PHE487
|
5.0
|
46.6
|
1.0
|
|
CZ2
|
E:TRP116
|
5.0
|
40.8
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 6 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F601
b:51.8
occ:1.00
|
F08
|
F:YSY601
|
0.0
|
51.8
|
1.0
|
|
C07
|
F:YSY601
|
1.4
|
49.0
|
1.0
|
|
C06
|
F:YSY601
|
2.3
|
52.5
|
1.0
|
|
C09
|
F:YSY601
|
2.4
|
54.4
|
1.0
|
|
HZ
|
F:PHE231
|
2.5
|
55.7
|
1.0
|
|
H101
|
F:YSY601
|
2.6
|
66.0
|
1.0
|
|
H091
|
F:YSY601
|
2.7
|
65.5
|
1.0
|
|
HA2
|
F:GLY314
|
2.8
|
64.5
|
1.0
|
|
C10
|
F:YSY601
|
2.9
|
54.8
|
1.0
|
|
HE1
|
F:PHE231
|
3.0
|
59.7
|
1.0
|
|
CZ
|
F:PHE231
|
3.2
|
46.3
|
1.0
|
|
H111
|
F:YSY601
|
3.3
|
58.8
|
1.0
|
|
O
|
F:HOH701
|
3.3
|
46.7
|
1.0
|
|
H112
|
F:YSY601
|
3.4
|
58.8
|
1.0
|
|
HE1
|
F:MET230
|
3.4
|
60.1
|
1.0
|
|
CE1
|
F:PHE231
|
3.4
|
49.6
|
1.0
|
|
C11
|
F:YSY601
|
3.4
|
48.8
|
1.0
|
|
O
|
F:ALA313
|
3.5
|
48.6
|
1.0
|
|
CA
|
F:GLY314
|
3.6
|
53.6
|
1.0
|
|
C05
|
F:YSY601
|
3.6
|
53.4
|
1.0
|
|
HA3
|
F:GLY314
|
3.6
|
64.5
|
1.0
|
|
C03
|
F:YSY601
|
3.7
|
55.1
|
1.0
|
|
HD22
|
F:LEU227
|
3.7
|
58.4
|
1.0
|
|
HH2
|
F:TRP116
|
3.7
|
62.3
|
1.0
|
|
C
|
F:ALA313
|
3.9
|
50.2
|
1.0
|
|
N
|
F:GLY314
|
4.0
|
53.0
|
1.0
|
|
C04
|
F:YSY601
|
4.1
|
52.1
|
1.0
|
|
CE
|
F:MET230
|
4.2
|
49.9
|
1.0
|
|
HB1
|
F:ALA313
|
4.2
|
51.5
|
1.0
|
|
N17
|
F:YSY601
|
4.3
|
45.8
|
1.0
|
|
H051
|
F:YSY601
|
4.3
|
64.3
|
1.0
|
|
HE3
|
F:MET230
|
4.3
|
60.1
|
1.0
|
|
CE2
|
F:PHE231
|
4.3
|
45.2
|
1.0
|
|
HE2
|
F:MET230
|
4.4
|
60.1
|
1.0
|
|
CH2
|
F:TRP116
|
4.5
|
51.7
|
1.0
|
|
CD2
|
F:LEU227
|
4.5
|
48.5
|
1.0
|
|
HE2
|
F:PHE231
|
4.6
|
54.5
|
1.0
|
|
HD21
|
F:LEU227
|
4.6
|
58.4
|
1.0
|
|
H
|
F:GLY314
|
4.7
|
63.8
|
1.0
|
|
HG23
|
F:THR318
|
4.7
|
64.3
|
1.0
|
|
HB3
|
F:ALA313
|
4.7
|
51.5
|
1.0
|
|
CD1
|
F:PHE231
|
4.7
|
52.2
|
1.0
|
|
C
|
F:GLY314
|
4.8
|
49.7
|
1.0
|
|
CB
|
F:ALA313
|
4.8
|
42.7
|
1.0
|
|
C02
|
F:YSY601
|
4.8
|
56.5
|
1.0
|
|
HD23
|
F:LEU227
|
4.8
|
58.4
|
1.0
|
|
C12
|
F:YSY601
|
4.9
|
49.0
|
1.0
|
|
HB2
|
F:ASP317
|
5.0
|
67.7
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 7 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:F601
b:52.1
occ:1.00
|
F08
|
G:YSY601
|
0.0
|
52.1
|
1.0
|
|
C07
|
G:YSY601
|
1.4
|
52.0
|
1.0
|
|
C06
|
G:YSY601
|
2.3
|
53.6
|
1.0
|
|
C09
|
G:YSY601
|
2.4
|
53.8
|
1.0
|
|
HZ
|
G:PHE231
|
2.5
|
56.7
|
1.0
|
|
H101
|
G:YSY601
|
2.6
|
68.5
|
1.0
|
|
H091
|
G:YSY601
|
2.7
|
64.8
|
1.0
|
|
HA2
|
G:GLY314
|
2.8
|
70.1
|
1.0
|
|
HE1
|
G:PHE231
|
2.8
|
54.2
|
1.0
|
|
C10
|
G:YSY601
|
2.9
|
57.0
|
1.0
|
|
CZ
|
G:PHE231
|
3.1
|
47.1
|
1.0
|
|
H111
|
G:YSY601
|
3.2
|
68.1
|
1.0
|
|
HE1
|
G:MET230
|
3.3
|
57.2
|
1.0
|
|
CE1
|
G:PHE231
|
3.3
|
45.0
|
1.0
|
|
H112
|
G:YSY601
|
3.3
|
68.1
|
1.0
|
|
C11
|
G:YSY601
|
3.4
|
56.6
|
1.0
|
|
HH2
|
G:TRP116
|
3.6
|
61.1
|
1.0
|
|
C05
|
G:YSY601
|
3.6
|
55.7
|
1.0
|
|
CA
|
G:GLY314
|
3.6
|
58.2
|
1.0
|
|
C03
|
G:YSY601
|
3.7
|
51.4
|
1.0
|
|
O
|
G:HOH701
|
3.7
|
51.3
|
1.0
|
|
O
|
G:ALA313
|
3.7
|
66.1
|
1.0
|
|
HA3
|
G:GLY314
|
3.8
|
70.1
|
1.0
|
|
HD22
|
G:LEU227
|
4.0
|
62.9
|
1.0
|
|
N
|
G:GLY314
|
4.1
|
57.2
|
1.0
|
|
C
|
G:ALA313
|
4.1
|
60.2
|
1.0
|
|
C04
|
G:YSY601
|
4.1
|
55.4
|
1.0
|
|
CE
|
G:MET230
|
4.1
|
47.5
|
1.0
|
|
N17
|
G:YSY601
|
4.2
|
53.0
|
1.0
|
|
HE3
|
G:MET230
|
4.3
|
57.2
|
1.0
|
|
CH2
|
G:TRP116
|
4.3
|
50.8
|
1.0
|
|
HB1
|
G:ALA313
|
4.3
|
70.9
|
1.0
|
|
H051
|
G:YSY601
|
4.3
|
67.1
|
1.0
|
|
HE2
|
G:MET230
|
4.3
|
57.2
|
1.0
|
|
CE2
|
G:PHE231
|
4.4
|
50.2
|
1.0
|
|
H
|
G:GLY314
|
4.6
|
68.9
|
1.0
|
|
CD1
|
G:PHE231
|
4.7
|
45.5
|
1.0
|
|
HE2
|
G:PHE231
|
4.7
|
60.4
|
1.0
|
|
HG23
|
G:THR318
|
4.7
|
62.6
|
1.0
|
|
C
|
G:GLY314
|
4.8
|
60.4
|
1.0
|
|
HB3
|
G:ALA313
|
4.8
|
70.9
|
1.0
|
|
C02
|
G:YSY601
|
4.8
|
55.5
|
1.0
|
|
HZ2
|
G:TRP116
|
4.8
|
61.2
|
1.0
|
|
C12
|
G:YSY601
|
4.9
|
59.3
|
1.0
|
|
CB
|
G:ALA313
|
4.9
|
58.9
|
1.0
|
|
CD2
|
G:LEU227
|
4.9
|
52.2
|
1.0
|
|
HB2
|
G:ASP317
|
4.9
|
75.5
|
1.0
|
|
HZ3
|
G:TRP116
|
5.0
|
63.4
|
1.0
|
|
CZ2
|
G:TRP116
|
5.0
|
50.8
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 8 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:F601
b:56.1
occ:1.00
|
F08
|
H:YSY601
|
0.0
|
56.1
|
1.0
|
|
C07
|
H:YSY601
|
1.4
|
54.4
|
1.0
|
|
C06
|
H:YSY601
|
2.4
|
52.7
|
1.0
|
|
C09
|
H:YSY601
|
2.4
|
58.9
|
1.0
|
|
HZ
|
H:PHE231
|
2.5
|
54.9
|
1.0
|
|
H091
|
H:YSY601
|
2.6
|
70.9
|
1.0
|
|
H101
|
H:YSY601
|
2.7
|
65.5
|
1.0
|
|
HA2
|
H:GLY314
|
2.8
|
75.6
|
1.0
|
|
C10
|
H:YSY601
|
2.9
|
54.5
|
1.0
|
|
HE1
|
H:PHE231
|
2.9
|
46.5
|
1.0
|
|
CZ
|
H:PHE231
|
3.2
|
45.6
|
1.0
|
|
H111
|
H:YSY601
|
3.2
|
70.2
|
1.0
|
|
H112
|
H:YSY601
|
3.3
|
70.2
|
1.0
|
|
CE1
|
H:PHE231
|
3.4
|
38.6
|
1.0
|
|
HE1
|
H:MET230
|
3.4
|
64.9
|
1.0
|
|
C11
|
H:YSY601
|
3.4
|
58.3
|
1.0
|
|
HH2
|
H:TRP116
|
3.6
|
61.5
|
1.0
|
|
CA
|
H:GLY314
|
3.6
|
62.8
|
1.0
|
|
C05
|
H:YSY601
|
3.6
|
50.5
|
1.0
|
|
C03
|
H:YSY601
|
3.7
|
56.6
|
1.0
|
|
HA3
|
H:GLY314
|
3.7
|
75.6
|
1.0
|
|
O
|
H:ALA313
|
3.8
|
71.4
|
1.0
|
|
HD22
|
H:LEU227
|
4.0
|
58.7
|
1.0
|
|
N
|
H:GLY314
|
4.1
|
59.6
|
1.0
|
|
C04
|
H:YSY601
|
4.1
|
55.8
|
1.0
|
|
CE
|
H:MET230
|
4.1
|
53.9
|
1.0
|
|
C
|
H:ALA313
|
4.2
|
59.5
|
1.0
|
|
HE2
|
H:MET230
|
4.2
|
64.9
|
1.0
|
|
CH2
|
H:TRP116
|
4.3
|
51.1
|
1.0
|
|
N17
|
H:YSY601
|
4.3
|
52.9
|
1.0
|
|
HE3
|
H:MET230
|
4.3
|
64.9
|
1.0
|
|
H051
|
H:YSY601
|
4.3
|
60.8
|
1.0
|
|
CE2
|
H:PHE231
|
4.4
|
53.3
|
1.0
|
|
HB1
|
H:ALA313
|
4.4
|
71.8
|
1.0
|
|
H
|
H:GLY314
|
4.7
|
71.7
|
1.0
|
|
CD1
|
H:PHE231
|
4.7
|
48.1
|
1.0
|
|
HE2
|
H:PHE231
|
4.7
|
64.1
|
1.0
|
|
HG23
|
H:THR318
|
4.7
|
66.7
|
1.0
|
|
C
|
H:GLY314
|
4.7
|
62.5
|
1.0
|
|
C02
|
H:YSY601
|
4.8
|
55.5
|
1.0
|
|
HB3
|
H:ALA313
|
4.8
|
71.8
|
1.0
|
|
HZ2
|
H:TRP116
|
4.9
|
58.8
|
1.0
|
|
C12
|
H:YSY601
|
4.9
|
56.8
|
1.0
|
|
HZ3
|
H:TRP116
|
4.9
|
68.7
|
1.0
|
|
CD2
|
H:LEU227
|
4.9
|
48.7
|
1.0
|
|
CB
|
H:ALA313
|
5.0
|
59.6
|
1.0
|
|
CZ2
|
H:TRP116
|
5.0
|
48.8
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 9 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F601
b:50.1
occ:1.00
|
F08
|
I:YSY601
|
0.0
|
50.1
|
1.0
|
|
C07
|
I:YSY601
|
1.4
|
43.8
|
1.0
|
|
C06
|
I:YSY601
|
2.3
|
45.6
|
1.0
|
|
C09
|
I:YSY601
|
2.4
|
43.9
|
1.0
|
|
HZ
|
I:PHE231
|
2.4
|
66.1
|
1.0
|
|
H091
|
I:YSY601
|
2.6
|
52.9
|
1.0
|
|
H101
|
I:YSY601
|
2.7
|
59.0
|
1.0
|
|
HA2
|
I:GLY314
|
2.8
|
62.1
|
1.0
|
|
C10
|
I:YSY601
|
2.9
|
49.0
|
1.0
|
|
CZ
|
I:PHE231
|
3.1
|
54.9
|
1.0
|
|
HE1
|
I:PHE231
|
3.2
|
62.5
|
1.0
|
|
O
|
I:ALA313
|
3.2
|
48.1
|
1.0
|
|
HE1
|
I:MET230
|
3.2
|
66.9
|
1.0
|
|
H112
|
I:YSY601
|
3.3
|
64.3
|
1.0
|
|
H111
|
I:YSY601
|
3.4
|
64.3
|
1.0
|
|
C11
|
I:YSY601
|
3.4
|
53.5
|
1.0
|
|
CE1
|
I:PHE231
|
3.5
|
51.9
|
1.0
|
|
C05
|
I:YSY601
|
3.6
|
42.1
|
1.0
|
|
C03
|
I:YSY601
|
3.6
|
45.0
|
1.0
|
|
CA
|
I:GLY314
|
3.7
|
51.5
|
1.0
|
|
HD22
|
I:LEU227
|
3.8
|
56.3
|
1.0
|
|
HH2
|
I:TRP116
|
3.8
|
65.1
|
1.0
|
|
HA3
|
I:GLY314
|
3.8
|
62.1
|
1.0
|
|
C
|
I:ALA313
|
3.8
|
52.5
|
1.0
|
|
CE
|
I:MET230
|
4.0
|
55.6
|
1.0
|
|
N
|
I:GLY314
|
4.1
|
51.1
|
1.0
|
|
C04
|
I:YSY601
|
4.1
|
47.7
|
1.0
|
|
HE2
|
I:MET230
|
4.1
|
66.9
|
1.0
|
|
HE3
|
I:MET230
|
4.2
|
66.9
|
1.0
|
|
CE2
|
I:PHE231
|
4.2
|
52.7
|
1.0
|
|
HB1
|
I:ALA313
|
4.3
|
56.7
|
1.0
|
|
N17
|
I:YSY601
|
4.3
|
44.2
|
1.0
|
|
H051
|
I:YSY601
|
4.3
|
50.7
|
1.0
|
|
HE2
|
I:PHE231
|
4.4
|
63.4
|
1.0
|
|
CH2
|
I:TRP116
|
4.5
|
54.1
|
1.0
|
|
HG23
|
I:THR318
|
4.6
|
68.0
|
1.0
|
|
CD2
|
I:LEU227
|
4.7
|
46.7
|
1.0
|
|
CD1
|
I:PHE231
|
4.8
|
52.2
|
1.0
|
|
C02
|
I:YSY601
|
4.8
|
45.2
|
1.0
|
|
HD21
|
I:LEU227
|
4.8
|
56.3
|
1.0
|
|
H
|
I:GLY314
|
4.8
|
61.5
|
1.0
|
|
C
|
I:GLY314
|
4.8
|
53.2
|
1.0
|
|
HB3
|
I:ALA313
|
4.8
|
56.7
|
1.0
|
|
HB2
|
I:ASP317
|
4.9
|
66.8
|
1.0
|
|
CB
|
I:ALA313
|
4.9
|
47.1
|
1.0
|
|
C12
|
I:YSY601
|
5.0
|
54.8
|
1.0
|
|
HD23
|
I:LEU227
|
5.0
|
56.3
|
1.0
|
|
CA
|
I:ALA313
|
5.0
|
49.6
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 7m8v
Go back to
Fluorine Binding Sites List in 7m8v
Fluorine binding site 10 out
of 12 in the Human CYP11B2 in Complex with LCI699
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Human CYP11B2 in Complex with LCI699 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:F601
b:53.7
occ:1.00
|
F08
|
J:YSY601
|
0.0
|
53.7
|
1.0
|
|
C07
|
J:YSY601
|
1.4
|
52.9
|
1.0
|
|
C06
|
J:YSY601
|
2.3
|
48.7
|
1.0
|
|
C09
|
J:YSY601
|
2.4
|
56.6
|
1.0
|
|
HZ
|
J:PHE231
|
2.5
|
60.5
|
1.0
|
|
H101
|
J:YSY601
|
2.6
|
59.3
|
1.0
|
|
H091
|
J:YSY601
|
2.6
|
68.2
|
1.0
|
|
HE1
|
J:PHE231
|
2.8
|
66.9
|
1.0
|
|
HA2
|
J:GLY314
|
2.8
|
68.2
|
1.0
|
|
C10
|
J:YSY601
|
2.9
|
49.2
|
1.0
|
|
CZ
|
J:PHE231
|
3.1
|
50.2
|
1.0
|
|
HE1
|
J:MET230
|
3.2
|
60.0
|
1.0
|
|
CE1
|
J:PHE231
|
3.3
|
55.6
|
1.0
|
|
H111
|
J:YSY601
|
3.3
|
63.6
|
1.0
|
|
H112
|
J:YSY601
|
3.4
|
63.6
|
1.0
|
|
C11
|
J:YSY601
|
3.4
|
52.8
|
1.0
|
|
C05
|
J:YSY601
|
3.6
|
49.4
|
1.0
|
|
CA
|
J:GLY314
|
3.6
|
56.6
|
1.0
|
|
HH2
|
J:TRP116
|
3.7
|
64.1
|
1.0
|
|
C03
|
J:YSY601
|
3.7
|
55.2
|
1.0
|
|
O
|
J:ALA313
|
3.7
|
52.5
|
1.0
|
|
HA3
|
J:GLY314
|
3.8
|
68.2
|
1.0
|
|
CE
|
J:MET230
|
4.1
|
49.8
|
1.0
|
|
HD22
|
J:LEU227
|
4.1
|
66.4
|
1.0
|
|
C04
|
J:YSY601
|
4.1
|
50.3
|
1.0
|
|
C
|
J:ALA313
|
4.1
|
53.6
|
1.0
|
|
N
|
J:GLY314
|
4.1
|
53.8
|
1.0
|
|
HE2
|
J:MET230
|
4.2
|
60.0
|
1.0
|
|
N17
|
J:YSY601
|
4.3
|
55.1
|
1.0
|
|
HE3
|
J:MET230
|
4.3
|
60.0
|
1.0
|
|
H051
|
J:YSY601
|
4.3
|
59.5
|
1.0
|
|
CH2
|
J:TRP116
|
4.3
|
53.2
|
1.0
|
|
CE2
|
J:PHE231
|
4.4
|
57.0
|
1.0
|
|
HB1
|
J:ALA313
|
4.4
|
59.7
|
1.0
|
|
HG23
|
J:THR318
|
4.5
|
60.6
|
1.0
|
|
CD1
|
J:PHE231
|
4.6
|
56.8
|
1.0
|
|
HE2
|
J:PHE231
|
4.7
|
68.7
|
1.0
|
|
H
|
J:GLY314
|
4.7
|
64.7
|
1.0
|
|
C
|
J:GLY314
|
4.8
|
53.1
|
1.0
|
|
C02
|
J:YSY601
|
4.8
|
54.4
|
1.0
|
|
HZ2
|
J:TRP116
|
4.8
|
66.3
|
1.0
|
|
HB3
|
J:ALA313
|
4.8
|
59.7
|
1.0
|
|
C12
|
J:YSY601
|
4.9
|
53.1
|
1.0
|
|
HD1
|
J:PHE231
|
5.0
|
68.3
|
1.0
|
|
CZ2
|
J:TRP116
|
5.0
|
55.1
|
1.0
|
|
CB
|
J:ALA313
|
5.0
|
49.5
|
1.0
|
|
CD2
|
J:LEU227
|
5.0
|
55.1
|
1.0
|
|
Reference:
S.Brixius-Anderko,
E.E.Scott.
Aldosterone Synthase Structure with Cushing'S Disease Drug LCI699 Highlights Avenues For Selective CYP11B Drug Design To Be Published.
Page generated: Fri Aug 2 09:23:07 2024
|
