Fluorine in PDB 7rtq: Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
Protein crystallography data
The structure of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide, PDB code: 7rtq
was solved by
G.I.Lepesheva,
T.Y.Hargrove,
Z.Wawrzak,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
64.63 /
2.11
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
75.062,
75.223,
105.953,
89.49,
74.63,
63.98
|
|
R / Rfree (%)
|
21.1 /
23.7
|
Other elements in 7rtq:
The structure of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Page 3, Binding sites: 21 -
24;
Binding sites:
The binding sites of Fluorine atom in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
(pdb code 7rtq). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the
Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide, PDB code: 7rtq:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 1 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:21.4
occ:0.40
|
F37
|
A:7PW502
|
0.0
|
21.4
|
0.4
|
|
F37
|
A:7PW502
|
0.3
|
19.0
|
0.6
|
|
C36
|
A:7PW502
|
1.4
|
17.1
|
0.6
|
|
C36
|
A:7PW502
|
1.4
|
19.8
|
0.4
|
|
C38
|
A:7PW502
|
2.3
|
16.4
|
0.6
|
|
C42
|
A:7PW502
|
2.4
|
19.6
|
0.4
|
|
C38
|
A:7PW502
|
2.5
|
18.9
|
0.4
|
|
C42
|
A:7PW502
|
2.5
|
17.2
|
0.6
|
|
C
|
A:GLN131
|
3.4
|
13.6
|
1.0
|
|
O
|
A:GLN131
|
3.5
|
13.2
|
1.0
|
|
CB
|
A:GLN131
|
3.6
|
15.8
|
1.0
|
|
C39
|
A:7PW502
|
3.6
|
16.2
|
0.6
|
|
N
|
A:VAL132
|
3.7
|
12.9
|
1.0
|
|
C41
|
A:7PW502
|
3.7
|
17.7
|
0.6
|
|
C41
|
A:7PW502
|
3.7
|
19.6
|
0.4
|
|
CG2
|
A:ILE286
|
3.7
|
14.3
|
1.0
|
|
C39
|
A:7PW502
|
3.7
|
18.3
|
0.4
|
|
CG2
|
A:VAL135
|
4.1
|
17.0
|
1.0
|
|
CA
|
A:GLN131
|
4.1
|
15.3
|
1.0
|
|
CA
|
A:VAL132
|
4.1
|
13.5
|
1.0
|
|
CG1
|
A:ILE286
|
4.1
|
16.2
|
1.0
|
|
C40
|
A:7PW502
|
4.2
|
16.8
|
0.6
|
|
CG2
|
A:VAL119
|
4.2
|
22.6
|
1.0
|
|
C40
|
A:7PW502
|
4.2
|
18.7
|
0.4
|
|
CB
|
A:ILE286
|
4.3
|
15.0
|
1.0
|
|
CA
|
A:ILE286
|
4.6
|
15.8
|
1.0
|
|
O
|
A:ILE286
|
4.7
|
15.6
|
1.0
|
|
CG2
|
A:VAL132
|
4.8
|
12.4
|
1.0
|
|
OE1
|
A:GLN131
|
4.8
|
16.1
|
1.0
|
|
CG
|
A:GLN131
|
4.9
|
16.4
|
1.0
|
|
O
|
A:MET128
|
4.9
|
14.4
|
1.0
|
|
CD1
|
A:ILE286
|
5.0
|
17.0
|
1.0
|
|
Fluorine binding site 2 out
of 24 in 7rtq
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Fluorine Binding Sites List in 7rtq
Fluorine binding site 2 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:19.0
occ:0.60
|
F37
|
A:7PW502
|
0.0
|
19.0
|
0.6
|
|
F37
|
A:7PW502
|
0.3
|
21.4
|
0.4
|
|
C36
|
A:7PW502
|
1.4
|
17.1
|
0.6
|
|
C36
|
A:7PW502
|
1.5
|
19.8
|
0.4
|
|
C42
|
A:7PW502
|
2.4
|
19.6
|
0.4
|
|
C42
|
A:7PW502
|
2.4
|
17.2
|
0.6
|
|
C38
|
A:7PW502
|
2.4
|
16.4
|
0.6
|
|
C38
|
A:7PW502
|
2.6
|
18.9
|
0.4
|
|
O
|
A:GLN131
|
3.3
|
13.2
|
1.0
|
|
C
|
A:GLN131
|
3.3
|
13.6
|
1.0
|
|
N
|
A:VAL132
|
3.6
|
12.9
|
1.0
|
|
CG2
|
A:ILE286
|
3.7
|
14.3
|
1.0
|
|
C41
|
A:7PW502
|
3.7
|
17.7
|
0.6
|
|
CB
|
A:GLN131
|
3.7
|
15.8
|
1.0
|
|
C41
|
A:7PW502
|
3.7
|
19.6
|
0.4
|
|
C39
|
A:7PW502
|
3.7
|
16.2
|
0.6
|
|
CG2
|
A:VAL135
|
3.7
|
17.0
|
1.0
|
|
C39
|
A:7PW502
|
3.9
|
18.3
|
0.4
|
|
CA
|
A:VAL132
|
3.9
|
13.5
|
1.0
|
|
CA
|
A:GLN131
|
4.1
|
15.3
|
1.0
|
|
C40
|
A:7PW502
|
4.2
|
16.8
|
0.6
|
|
CG1
|
A:ILE286
|
4.2
|
16.2
|
1.0
|
|
C40
|
A:7PW502
|
4.3
|
18.7
|
0.4
|
|
CB
|
A:ILE286
|
4.4
|
15.0
|
1.0
|
|
CG2
|
A:VAL119
|
4.5
|
22.6
|
1.0
|
|
O
|
A:ILE286
|
4.6
|
15.6
|
1.0
|
|
CA
|
A:ILE286
|
4.6
|
15.8
|
1.0
|
|
CG2
|
A:VAL132
|
4.7
|
12.4
|
1.0
|
|
CB
|
A:VAL135
|
4.8
|
16.1
|
1.0
|
|
C
|
A:VAL132
|
4.9
|
13.9
|
1.0
|
|
CB
|
A:VAL132
|
5.0
|
13.3
|
1.0
|
|
O
|
A:MET128
|
5.0
|
14.4
|
1.0
|
|
Fluorine binding site 3 out
of 24 in 7rtq
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Fluorine Binding Sites List in 7rtq
Fluorine binding site 3 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:24.5
occ:0.40
|
F30
|
A:7PW502
|
0.0
|
24.5
|
0.4
|
|
F30
|
A:7PW502
|
0.2
|
22.9
|
0.6
|
|
C14
|
A:7PW502
|
1.3
|
22.2
|
0.4
|
|
C14
|
A:7PW502
|
1.3
|
20.6
|
0.6
|
|
C20
|
A:7PW502
|
2.3
|
21.9
|
0.4
|
|
C20
|
A:7PW502
|
2.3
|
19.6
|
0.6
|
|
C26
|
A:7PW502
|
2.4
|
22.1
|
0.4
|
|
C26
|
A:7PW502
|
2.4
|
20.4
|
0.6
|
|
C31
|
A:7PW502
|
2.6
|
22.6
|
0.4
|
|
C31
|
A:7PW502
|
2.7
|
19.7
|
0.6
|
|
O13
|
A:7PW502
|
2.7
|
23.6
|
0.6
|
|
CD2
|
A:PHE292
|
3.4
|
18.9
|
1.0
|
|
CZ
|
A:PHE114
|
3.5
|
27.8
|
1.0
|
|
C3
|
A:7PW502
|
3.5
|
23.0
|
0.6
|
|
N34
|
A:7PW502
|
3.6
|
21.5
|
0.6
|
|
N34
|
A:7PW502
|
3.6
|
26.3
|
0.4
|
|
C5
|
A:7PW502
|
3.6
|
21.1
|
0.4
|
|
C5
|
A:7PW502
|
3.6
|
18.7
|
0.6
|
|
C25
|
A:7PW502
|
3.6
|
20.1
|
0.4
|
|
C25
|
A:7PW502
|
3.7
|
18.1
|
0.6
|
|
N
|
A:ALA293
|
3.8
|
18.7
|
1.0
|
|
C32
|
A:7PW502
|
3.9
|
21.0
|
0.4
|
|
CB
|
A:ALA293
|
3.9
|
19.9
|
1.0
|
|
O
|
A:ALA289
|
3.9
|
15.2
|
1.0
|
|
C32
|
A:7PW502
|
3.9
|
18.5
|
0.6
|
|
CA
|
A:ALA293
|
3.9
|
19.6
|
1.0
|
|
CE2
|
A:PHE114
|
3.9
|
29.5
|
1.0
|
|
C9
|
A:7PW502
|
4.0
|
18.9
|
0.6
|
|
N33
|
A:7PW502
|
4.0
|
20.4
|
0.4
|
|
N33
|
A:7PW502
|
4.0
|
18.4
|
0.6
|
|
C9
|
A:7PW502
|
4.0
|
20.9
|
0.4
|
|
C4
|
A:7PW502
|
4.1
|
20.3
|
0.4
|
|
C4
|
A:7PW502
|
4.1
|
18.2
|
0.6
|
|
O13
|
A:7PW502
|
4.1
|
27.9
|
0.4
|
|
C3
|
A:7PW502
|
4.2
|
29.7
|
0.4
|
|
CE2
|
A:PHE292
|
4.2
|
20.8
|
1.0
|
|
CB
|
A:PHE292
|
4.3
|
19.6
|
1.0
|
|
CG
|
A:PHE292
|
4.3
|
18.9
|
1.0
|
|
C
|
A:PHE292
|
4.4
|
19.3
|
1.0
|
|
CE1
|
A:PHE114
|
4.4
|
29.1
|
1.0
|
|
F6
|
A:7PW502
|
4.6
|
21.4
|
0.4
|
|
F6
|
A:7PW502
|
4.6
|
18.9
|
0.6
|
|
C40
|
A:7PW502
|
4.7
|
18.7
|
0.4
|
|
C40
|
A:7PW502
|
4.8
|
16.8
|
0.6
|
|
C19
|
A:7PW502
|
4.8
|
26.1
|
0.6
|
|
C10
|
A:7PW502
|
4.8
|
18.4
|
0.6
|
|
C10
|
A:7PW502
|
4.9
|
20.1
|
0.4
|
|
O
|
A:PHE292
|
4.9
|
18.2
|
1.0
|
|
C11
|
A:7PW502
|
4.9
|
19.7
|
0.4
|
|
C
|
A:ALA289
|
4.9
|
15.9
|
1.0
|
|
C11
|
A:7PW502
|
4.9
|
17.9
|
0.6
|
|
C41
|
A:7PW502
|
4.9
|
19.6
|
0.4
|
|
C41
|
A:7PW502
|
5.0
|
17.7
|
0.6
|
|
Fluorine binding site 4 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 4 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:22.9
occ:0.60
|
F30
|
A:7PW502
|
0.0
|
22.9
|
0.6
|
|
F30
|
A:7PW502
|
0.2
|
24.5
|
0.4
|
|
C14
|
A:7PW502
|
1.3
|
22.2
|
0.4
|
|
C14
|
A:7PW502
|
1.3
|
20.6
|
0.6
|
|
C20
|
A:7PW502
|
2.3
|
21.9
|
0.4
|
|
C20
|
A:7PW502
|
2.3
|
19.6
|
0.6
|
|
C26
|
A:7PW502
|
2.4
|
22.1
|
0.4
|
|
C26
|
A:7PW502
|
2.4
|
20.4
|
0.6
|
|
O13
|
A:7PW502
|
2.6
|
23.6
|
0.6
|
|
C31
|
A:7PW502
|
2.6
|
22.6
|
0.4
|
|
C31
|
A:7PW502
|
2.7
|
19.7
|
0.6
|
|
CZ
|
A:PHE114
|
3.3
|
27.8
|
1.0
|
|
C3
|
A:7PW502
|
3.4
|
23.0
|
0.6
|
|
CD2
|
A:PHE292
|
3.4
|
18.9
|
1.0
|
|
N34
|
A:7PW502
|
3.5
|
21.5
|
0.6
|
|
N34
|
A:7PW502
|
3.5
|
26.3
|
0.4
|
|
C5
|
A:7PW502
|
3.6
|
21.1
|
0.4
|
|
C5
|
A:7PW502
|
3.6
|
18.7
|
0.6
|
|
C25
|
A:7PW502
|
3.6
|
20.1
|
0.4
|
|
C25
|
A:7PW502
|
3.7
|
18.1
|
0.6
|
|
CE2
|
A:PHE114
|
3.7
|
29.5
|
1.0
|
|
C32
|
A:7PW502
|
3.9
|
21.0
|
0.4
|
|
O
|
A:ALA289
|
4.0
|
15.2
|
1.0
|
|
N
|
A:ALA293
|
4.0
|
18.7
|
1.0
|
|
C32
|
A:7PW502
|
4.0
|
18.5
|
0.6
|
|
CB
|
A:ALA293
|
4.1
|
19.9
|
1.0
|
|
C4
|
A:7PW502
|
4.1
|
20.3
|
0.4
|
|
C4
|
A:7PW502
|
4.1
|
18.2
|
0.6
|
|
O13
|
A:7PW502
|
4.1
|
27.9
|
0.4
|
|
CA
|
A:ALA293
|
4.1
|
19.6
|
1.0
|
|
C3
|
A:7PW502
|
4.1
|
29.7
|
0.4
|
|
N33
|
A:7PW502
|
4.2
|
18.4
|
0.6
|
|
N33
|
A:7PW502
|
4.2
|
20.4
|
0.4
|
|
C9
|
A:7PW502
|
4.2
|
18.9
|
0.6
|
|
CE2
|
A:PHE292
|
4.2
|
20.8
|
1.0
|
|
C9
|
A:7PW502
|
4.2
|
20.9
|
0.4
|
|
CE1
|
A:PHE114
|
4.3
|
29.1
|
1.0
|
|
CG
|
A:PHE292
|
4.3
|
18.9
|
1.0
|
|
CB
|
A:PHE292
|
4.3
|
19.6
|
1.0
|
|
C
|
A:PHE292
|
4.5
|
19.3
|
1.0
|
|
F6
|
A:7PW502
|
4.6
|
21.4
|
0.4
|
|
F6
|
A:7PW502
|
4.6
|
18.9
|
0.6
|
|
C19
|
A:7PW502
|
4.7
|
26.1
|
0.6
|
|
C40
|
A:7PW502
|
4.7
|
18.7
|
0.4
|
|
C40
|
A:7PW502
|
4.8
|
16.8
|
0.6
|
|
C
|
A:ALA289
|
4.9
|
15.9
|
1.0
|
|
C41
|
A:7PW502
|
4.9
|
19.6
|
0.4
|
|
CD2
|
A:PHE114
|
4.9
|
29.5
|
1.0
|
|
Fluorine binding site 5 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 5 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:21.4
occ:0.40
|
F6
|
A:7PW502
|
0.0
|
21.4
|
0.4
|
|
F6
|
A:7PW502
|
0.2
|
18.9
|
0.6
|
|
C5
|
A:7PW502
|
1.2
|
21.1
|
0.4
|
|
C5
|
A:7PW502
|
1.3
|
18.7
|
0.6
|
|
C20
|
A:7PW502
|
2.2
|
19.6
|
0.6
|
|
C20
|
A:7PW502
|
2.3
|
21.9
|
0.4
|
|
C4
|
A:7PW502
|
2.3
|
20.3
|
0.4
|
|
C4
|
A:7PW502
|
2.4
|
18.2
|
0.6
|
|
C31
|
A:7PW502
|
2.7
|
19.7
|
0.6
|
|
C32
|
A:7PW502
|
2.8
|
18.5
|
0.6
|
|
C31
|
A:7PW502
|
2.8
|
22.6
|
0.4
|
|
OH
|
A:TYR120
|
2.9
|
40.4
|
1.0
|
|
C32
|
A:7PW502
|
2.9
|
21.0
|
0.4
|
|
N34
|
A:7PW502
|
3.1
|
21.5
|
0.6
|
|
N34
|
A:7PW502
|
3.2
|
26.3
|
0.4
|
|
C11
|
A:7PW502
|
3.4
|
17.9
|
0.6
|
|
N33
|
A:7PW502
|
3.4
|
18.4
|
0.6
|
|
C11
|
A:7PW502
|
3.4
|
19.7
|
0.4
|
|
O
|
A:HOH774
|
3.5
|
33.8
|
1.0
|
|
N33
|
A:7PW502
|
3.5
|
20.4
|
0.4
|
|
C14
|
A:7PW502
|
3.5
|
20.6
|
0.6
|
|
C14
|
A:7PW502
|
3.5
|
22.2
|
0.4
|
|
C25
|
A:7PW502
|
3.6
|
20.1
|
0.4
|
|
C25
|
A:7PW502
|
3.6
|
18.1
|
0.6
|
|
C26
|
A:7PW502
|
4.0
|
22.1
|
0.4
|
|
CZ
|
A:TYR120
|
4.0
|
34.1
|
1.0
|
|
C26
|
A:7PW502
|
4.0
|
20.4
|
0.6
|
|
C3
|
A:7PW502
|
4.3
|
23.0
|
0.6
|
|
CHA
|
A:HEM501
|
4.4
|
10.0
|
1.0
|
|
C4D
|
A:HEM501
|
4.4
|
9.0
|
1.0
|
|
C3
|
A:7PW502
|
4.4
|
29.7
|
0.4
|
|
C3D
|
A:HEM501
|
4.5
|
10.9
|
1.0
|
|
CE2
|
A:TYR120
|
4.5
|
33.5
|
1.0
|
|
CAD
|
A:HEM501
|
4.5
|
11.8
|
1.0
|
|
F30
|
A:7PW502
|
4.6
|
22.9
|
0.6
|
|
F30
|
A:7PW502
|
4.6
|
24.5
|
0.4
|
|
N21
|
A:7PW502
|
4.6
|
16.0
|
0.6
|
|
C9
|
A:7PW502
|
4.6
|
18.9
|
0.6
|
|
N21
|
A:7PW502
|
4.6
|
17.8
|
0.4
|
|
O
|
A:HOH745
|
4.6
|
39.1
|
1.0
|
|
C9
|
A:7PW502
|
4.7
|
20.9
|
0.4
|
|
C40
|
A:7PW502
|
4.8
|
18.7
|
0.4
|
|
CBA
|
A:HEM501
|
4.8
|
13.2
|
1.0
|
|
C40
|
A:7PW502
|
4.9
|
16.8
|
0.6
|
|
C1A
|
A:HEM501
|
4.9
|
10.7
|
1.0
|
|
O13
|
A:7PW502
|
4.9
|
23.6
|
0.6
|
|
ND
|
A:HEM501
|
5.0
|
9.9
|
1.0
|
|
Fluorine binding site 6 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 6 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F502
b:18.9
occ:0.60
|
F6
|
A:7PW502
|
0.0
|
18.9
|
0.6
|
|
F6
|
A:7PW502
|
0.2
|
21.4
|
0.4
|
|
C5
|
A:7PW502
|
1.2
|
21.1
|
0.4
|
|
C5
|
A:7PW502
|
1.2
|
18.7
|
0.6
|
|
C4
|
A:7PW502
|
2.2
|
20.3
|
0.4
|
|
C4
|
A:7PW502
|
2.3
|
18.2
|
0.6
|
|
C20
|
A:7PW502
|
2.3
|
19.6
|
0.6
|
|
C20
|
A:7PW502
|
2.3
|
21.9
|
0.4
|
|
C31
|
A:7PW502
|
2.8
|
19.7
|
0.6
|
|
C32
|
A:7PW502
|
2.9
|
18.5
|
0.6
|
|
OH
|
A:TYR120
|
2.9
|
40.4
|
1.0
|
|
C31
|
A:7PW502
|
2.9
|
22.6
|
0.4
|
|
C32
|
A:7PW502
|
3.0
|
21.0
|
0.4
|
|
N34
|
A:7PW502
|
3.3
|
21.5
|
0.6
|
|
N34
|
A:7PW502
|
3.3
|
26.3
|
0.4
|
|
C11
|
A:7PW502
|
3.3
|
17.9
|
0.6
|
|
C11
|
A:7PW502
|
3.4
|
19.7
|
0.4
|
|
N33
|
A:7PW502
|
3.4
|
18.4
|
0.6
|
|
C25
|
A:7PW502
|
3.5
|
20.1
|
0.4
|
|
N33
|
A:7PW502
|
3.5
|
20.4
|
0.4
|
|
C14
|
A:7PW502
|
3.5
|
20.6
|
0.6
|
|
C14
|
A:7PW502
|
3.5
|
22.2
|
0.4
|
|
C25
|
A:7PW502
|
3.5
|
18.1
|
0.6
|
|
O
|
A:HOH774
|
3.7
|
33.8
|
1.0
|
|
C26
|
A:7PW502
|
3.9
|
22.1
|
0.4
|
|
C26
|
A:7PW502
|
4.0
|
20.4
|
0.6
|
|
CZ
|
A:TYR120
|
4.1
|
34.1
|
1.0
|
|
CHA
|
A:HEM501
|
4.2
|
10.0
|
1.0
|
|
C4D
|
A:HEM501
|
4.2
|
9.0
|
1.0
|
|
C3D
|
A:HEM501
|
4.3
|
10.9
|
1.0
|
|
CAD
|
A:HEM501
|
4.3
|
11.8
|
1.0
|
|
C3
|
A:7PW502
|
4.5
|
23.0
|
0.6
|
|
N21
|
A:7PW502
|
4.5
|
16.0
|
0.6
|
|
N21
|
A:7PW502
|
4.5
|
17.8
|
0.4
|
|
O
|
A:HOH745
|
4.6
|
39.1
|
1.0
|
|
C3
|
A:7PW502
|
4.6
|
29.7
|
0.4
|
|
CE2
|
A:TYR120
|
4.6
|
33.5
|
1.0
|
|
F30
|
A:7PW502
|
4.6
|
24.5
|
0.4
|
|
C9
|
A:7PW502
|
4.6
|
18.9
|
0.6
|
|
F30
|
A:7PW502
|
4.6
|
22.9
|
0.6
|
|
C40
|
A:7PW502
|
4.6
|
18.7
|
0.4
|
|
C9
|
A:7PW502
|
4.7
|
20.9
|
0.4
|
|
C40
|
A:7PW502
|
4.7
|
16.8
|
0.6
|
|
CBA
|
A:HEM501
|
4.8
|
13.2
|
1.0
|
|
C1A
|
A:HEM501
|
4.8
|
10.7
|
1.0
|
|
ND
|
A:HEM501
|
4.8
|
9.9
|
1.0
|
|
C2D
|
A:HEM501
|
4.8
|
10.9
|
1.0
|
|
Fluorine binding site 7 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 7 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:18.2
occ:0.40
|
F37
|
B:7PW502
|
0.0
|
18.2
|
0.4
|
|
F37
|
B:7PW502
|
0.3
|
17.2
|
0.6
|
|
C36
|
B:7PW502
|
1.3
|
15.6
|
0.6
|
|
C36
|
B:7PW502
|
1.4
|
16.0
|
0.4
|
|
C38
|
B:7PW502
|
2.2
|
15.0
|
0.6
|
|
C42
|
B:7PW502
|
2.4
|
15.5
|
0.6
|
|
C38
|
B:7PW502
|
2.4
|
15.3
|
0.4
|
|
C42
|
B:7PW502
|
2.4
|
16.1
|
0.4
|
|
C
|
B:GLN131
|
3.3
|
12.2
|
1.0
|
|
O
|
B:GLN131
|
3.4
|
12.9
|
1.0
|
|
N
|
B:VAL132
|
3.4
|
11.6
|
1.0
|
|
C39
|
B:7PW502
|
3.5
|
15.1
|
0.6
|
|
C41
|
B:7PW502
|
3.6
|
14.4
|
0.6
|
|
CA
|
B:VAL132
|
3.6
|
11.8
|
1.0
|
|
C39
|
B:7PW502
|
3.6
|
15.2
|
0.4
|
|
C41
|
B:7PW502
|
3.7
|
15.0
|
0.4
|
|
CB
|
B:GLN131
|
3.7
|
15.2
|
1.0
|
|
CG2
|
B:VAL135
|
3.9
|
16.6
|
1.0
|
|
C40
|
B:7PW502
|
4.0
|
14.2
|
0.6
|
|
CA
|
B:GLN131
|
4.1
|
14.4
|
1.0
|
|
C40
|
B:7PW502
|
4.1
|
15.0
|
0.4
|
|
CG2
|
B:ILE286
|
4.1
|
12.7
|
1.0
|
|
CG2
|
B:VAL132
|
4.3
|
10.9
|
1.0
|
|
CG2
|
B:VAL119
|
4.6
|
25.2
|
1.0
|
|
CB
|
B:VAL132
|
4.6
|
11.8
|
1.0
|
|
CG1
|
B:ILE286
|
4.6
|
15.5
|
1.0
|
|
C
|
B:VAL132
|
4.7
|
12.6
|
1.0
|
|
O
|
B:MET128
|
4.7
|
15.3
|
1.0
|
|
CB
|
B:ILE286
|
4.8
|
14.1
|
1.0
|
|
O
|
B:VAL132
|
4.9
|
13.1
|
1.0
|
|
CB
|
B:VAL135
|
4.9
|
15.3
|
1.0
|
|
Fluorine binding site 8 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 8 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:17.2
occ:0.60
|
F37
|
B:7PW502
|
0.0
|
17.2
|
0.6
|
|
F37
|
B:7PW502
|
0.3
|
18.2
|
0.4
|
|
C36
|
B:7PW502
|
1.4
|
15.6
|
0.6
|
|
C36
|
B:7PW502
|
1.5
|
16.0
|
0.4
|
|
C38
|
B:7PW502
|
2.4
|
15.0
|
0.6
|
|
C42
|
B:7PW502
|
2.4
|
15.5
|
0.6
|
|
C42
|
B:7PW502
|
2.4
|
16.1
|
0.4
|
|
C38
|
B:7PW502
|
2.5
|
15.3
|
0.4
|
|
C
|
B:GLN131
|
3.3
|
12.2
|
1.0
|
|
O
|
B:GLN131
|
3.4
|
12.9
|
1.0
|
|
N
|
B:VAL132
|
3.5
|
11.6
|
1.0
|
|
CB
|
B:GLN131
|
3.6
|
15.2
|
1.0
|
|
C39
|
B:7PW502
|
3.6
|
15.1
|
0.6
|
|
C41
|
B:7PW502
|
3.7
|
14.4
|
0.6
|
|
C41
|
B:7PW502
|
3.7
|
15.0
|
0.4
|
|
C39
|
B:7PW502
|
3.8
|
15.2
|
0.4
|
|
CA
|
B:VAL132
|
3.8
|
11.8
|
1.0
|
|
CG2
|
B:VAL135
|
3.9
|
16.6
|
1.0
|
|
CG2
|
B:ILE286
|
3.9
|
12.7
|
1.0
|
|
CA
|
B:GLN131
|
4.0
|
14.4
|
1.0
|
|
C40
|
B:7PW502
|
4.2
|
14.2
|
0.6
|
|
C40
|
B:7PW502
|
4.3
|
15.0
|
0.4
|
|
CG1
|
B:ILE286
|
4.4
|
15.5
|
1.0
|
|
CG2
|
B:VAL119
|
4.5
|
25.2
|
1.0
|
|
CG2
|
B:VAL132
|
4.5
|
10.9
|
1.0
|
|
CB
|
B:ILE286
|
4.6
|
14.1
|
1.0
|
|
O
|
B:MET128
|
4.8
|
15.3
|
1.0
|
|
CB
|
B:VAL132
|
4.8
|
11.8
|
1.0
|
|
CA
|
B:ILE286
|
4.8
|
13.5
|
1.0
|
|
O
|
B:ILE286
|
4.8
|
13.6
|
1.0
|
|
C
|
B:VAL132
|
4.8
|
12.6
|
1.0
|
|
CB
|
B:VAL135
|
5.0
|
15.3
|
1.0
|
|
OE1
|
B:GLN131
|
5.0
|
15.2
|
1.0
|
|
Fluorine binding site 9 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 9 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:19.4
occ:0.40
|
F30
|
B:7PW502
|
0.0
|
19.4
|
0.4
|
|
F30
|
B:7PW502
|
0.2
|
18.6
|
0.6
|
|
C14
|
B:7PW502
|
1.4
|
18.7
|
0.4
|
|
C14
|
B:7PW502
|
1.4
|
17.3
|
0.6
|
|
C26
|
B:7PW502
|
2.4
|
17.9
|
0.4
|
|
C20
|
B:7PW502
|
2.4
|
19.8
|
0.4
|
|
C20
|
B:7PW502
|
2.4
|
17.4
|
0.6
|
|
C26
|
B:7PW502
|
2.5
|
16.6
|
0.6
|
|
O13
|
B:7PW502
|
2.7
|
22.1
|
0.6
|
|
C31
|
B:7PW502
|
2.7
|
20.4
|
0.4
|
|
C31
|
B:7PW502
|
2.8
|
17.1
|
0.6
|
|
CD2
|
B:PHE292
|
3.2
|
20.0
|
1.0
|
|
CZ
|
B:PHE114
|
3.4
|
23.9
|
1.0
|
|
C3
|
B:7PW502
|
3.6
|
20.6
|
0.6
|
|
C25
|
B:7PW502
|
3.7
|
16.7
|
0.4
|
|
C5
|
B:7PW502
|
3.7
|
18.8
|
0.4
|
|
N34
|
B:7PW502
|
3.7
|
18.8
|
0.6
|
|
N
|
B:ALA293
|
3.7
|
16.6
|
1.0
|
|
C5
|
B:7PW502
|
3.7
|
16.8
|
0.6
|
|
N34
|
B:7PW502
|
3.7
|
24.6
|
0.4
|
|
C25
|
B:7PW502
|
3.8
|
15.5
|
0.6
|
|
CB
|
B:ALA293
|
3.8
|
20.3
|
1.0
|
|
CA
|
B:ALA293
|
3.8
|
19.2
|
1.0
|
|
O
|
B:ALA289
|
3.9
|
12.8
|
1.0
|
|
C9
|
B:7PW502
|
3.9
|
15.8
|
0.6
|
|
C9
|
B:7PW502
|
3.9
|
17.7
|
0.4
|
|
CE2
|
B:PHE114
|
3.9
|
25.2
|
1.0
|
|
C32
|
B:7PW502
|
4.0
|
17.8
|
0.4
|
|
C32
|
B:7PW502
|
4.0
|
15.2
|
0.6
|
|
CE2
|
B:PHE292
|
4.0
|
20.4
|
1.0
|
|
N33
|
B:7PW502
|
4.1
|
14.5
|
0.6
|
|
CG
|
B:PHE292
|
4.1
|
19.6
|
1.0
|
|
N33
|
B:7PW502
|
4.1
|
16.8
|
0.4
|
|
CB
|
B:PHE292
|
4.1
|
19.9
|
1.0
|
|
C4
|
B:7PW502
|
4.1
|
17.2
|
0.4
|
|
C4
|
B:7PW502
|
4.2
|
15.6
|
0.6
|
|
C
|
B:PHE292
|
4.2
|
18.6
|
1.0
|
|
CE1
|
B:PHE114
|
4.3
|
24.1
|
1.0
|
|
O13
|
B:7PW502
|
4.4
|
33.2
|
0.4
|
|
C3
|
B:7PW502
|
4.4
|
29.1
|
0.4
|
|
O
|
B:PHE292
|
4.7
|
17.0
|
1.0
|
|
CA
|
B:PHE292
|
4.8
|
18.8
|
1.0
|
|
F6
|
B:7PW502
|
4.8
|
19.8
|
0.4
|
|
C40
|
B:7PW502
|
4.8
|
15.0
|
0.4
|
|
C10
|
B:7PW502
|
4.8
|
18.6
|
0.4
|
|
C10
|
B:7PW502
|
4.8
|
17.0
|
0.6
|
|
F6
|
B:7PW502
|
4.8
|
17.7
|
0.6
|
|
O
|
B:HOH603
|
4.9
|
28.8
|
1.0
|
|
C
|
B:ALA289
|
4.9
|
14.9
|
1.0
|
|
C40
|
B:7PW502
|
4.9
|
14.2
|
0.6
|
|
C19
|
B:7PW502
|
4.9
|
23.6
|
0.6
|
|
C41
|
B:7PW502
|
5.0
|
15.0
|
0.4
|
|
Fluorine binding site 10 out
of 24 in 7rtq
Go back to
Fluorine Binding Sites List in 7rtq
Fluorine binding site 10 out
of 24 in the Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Sterol 14ALPHA Demethylase (CYP51) From Naegleria Fowleri in Complex with An Inhibitor R)-N-(1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1H- Imidazol-1-Yl)Ethyl)-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F502
b:18.6
occ:0.60
|
F30
|
B:7PW502
|
0.0
|
18.6
|
0.6
|
|
F30
|
B:7PW502
|
0.2
|
19.4
|
0.4
|
|
C14
|
B:7PW502
|
1.3
|
18.7
|
0.4
|
|
C14
|
B:7PW502
|
1.4
|
17.3
|
0.6
|
|
C26
|
B:7PW502
|
2.3
|
17.9
|
0.4
|
|
C20
|
B:7PW502
|
2.4
|
19.8
|
0.4
|
|
C26
|
B:7PW502
|
2.4
|
16.6
|
0.6
|
|
C20
|
B:7PW502
|
2.4
|
17.4
|
0.6
|
|
O13
|
B:7PW502
|
2.6
|
22.1
|
0.6
|
|
C31
|
B:7PW502
|
2.7
|
20.4
|
0.4
|
|
C31
|
B:7PW502
|
2.8
|
17.1
|
0.6
|
|
CD2
|
B:PHE292
|
3.2
|
20.0
|
1.0
|
|
CZ
|
B:PHE114
|
3.3
|
23.9
|
1.0
|
|
C3
|
B:7PW502
|
3.5
|
20.6
|
0.6
|
|
C25
|
B:7PW502
|
3.6
|
16.7
|
0.4
|
|
N34
|
B:7PW502
|
3.6
|
18.8
|
0.6
|
|
C5
|
B:7PW502
|
3.6
|
18.8
|
0.4
|
|
N34
|
B:7PW502
|
3.7
|
24.6
|
0.4
|
|
C5
|
B:7PW502
|
3.7
|
16.8
|
0.6
|
|
C25
|
B:7PW502
|
3.7
|
15.5
|
0.6
|
|
CE2
|
B:PHE114
|
3.8
|
25.2
|
1.0
|
|
N
|
B:ALA293
|
3.8
|
16.6
|
1.0
|
|
O
|
B:ALA289
|
3.9
|
12.8
|
1.0
|
|
CB
|
B:ALA293
|
3.9
|
20.3
|
1.0
|
|
CA
|
B:ALA293
|
4.0
|
19.2
|
1.0
|
|
C32
|
B:7PW502
|
4.0
|
17.8
|
0.4
|
|
C9
|
B:7PW502
|
4.0
|
15.8
|
0.6
|
|
C32
|
B:7PW502
|
4.0
|
15.2
|
0.6
|
|
C9
|
B:7PW502
|
4.0
|
17.7
|
0.4
|
|
CE2
|
B:PHE292
|
4.0
|
20.4
|
1.0
|
|
C4
|
B:7PW502
|
4.1
|
17.2
|
0.4
|
|
CG
|
B:PHE292
|
4.1
|
19.6
|
1.0
|
|
CB
|
B:PHE292
|
4.1
|
19.9
|
1.0
|
|
N33
|
B:7PW502
|
4.1
|
14.5
|
0.6
|
|
N33
|
B:7PW502
|
4.1
|
16.8
|
0.4
|
|
C4
|
B:7PW502
|
4.2
|
15.6
|
0.6
|
|
CE1
|
B:PHE114
|
4.2
|
24.1
|
1.0
|
|
C
|
B:PHE292
|
4.3
|
18.6
|
1.0
|
|
C3
|
B:7PW502
|
4.4
|
29.1
|
0.4
|
|
O13
|
B:7PW502
|
4.4
|
33.2
|
0.4
|
|
C40
|
B:7PW502
|
4.7
|
15.0
|
0.4
|
|
F6
|
B:7PW502
|
4.7
|
19.8
|
0.4
|
|
F6
|
B:7PW502
|
4.8
|
17.7
|
0.6
|
|
C19
|
B:7PW502
|
4.8
|
23.6
|
0.6
|
|
C40
|
B:7PW502
|
4.8
|
14.2
|
0.6
|
|
O
|
B:PHE292
|
4.8
|
17.0
|
1.0
|
|
C
|
B:ALA289
|
4.8
|
14.9
|
1.0
|
|
CA
|
B:PHE292
|
4.9
|
18.8
|
1.0
|
|
C10
|
B:7PW502
|
4.9
|
17.0
|
0.6
|
|
C41
|
B:7PW502
|
4.9
|
15.0
|
0.4
|
|
C10
|
B:7PW502
|
4.9
|
18.6
|
0.4
|
|
Reference:
T.Hargrove,
Z.Wawrzak,
G.Rachakonda,
W.Nes,
F.Villalta,
F.Guengerich,
G.Lepesheva.
Relaxed Substrate Requirements of Sterol 14ALPHA-Demethylase From Naegleria Fowleri Are Accompanied By Resistance to Inhibition J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
Page generated: Fri Aug 2 12:33:33 2024
|
