Fluorine in PDB 6q2t: Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide
Enzymatic activity of Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide
All present enzymatic activity of Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide:
1.14.13.70;
1.14.14.154;
Protein crystallography data
The structure of Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide, PDB code: 6q2t
was solved by
L.Friggeri,
T.Y.Hargrove,
Z.Wawrzak,
G.I.Lepesheva,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
28.10 /
2.80
|
Space group
|
I 4
|
Cell size a, b, c (Å), α, β, γ (°)
|
117.664,
117.664,
157.842,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
22.7 /
25.6
|
Other elements in 6q2t:
The structure of Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide
(pdb code 6q2t). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the
Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide, PDB code: 6q2t:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Fluorine binding site 1 out
of 9 in 6q2t
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Fluorine Binding Sites List in 6q2t
Fluorine binding site 1 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:0.8
occ:1.00
|
F5
|
A:PJM602
|
0.0
|
0.8
|
1.0
|
C5
|
A:PJM602
|
1.4
|
0.5
|
1.0
|
C6
|
A:PJM602
|
2.4
|
0.2
|
1.0
|
C4
|
A:PJM602
|
2.4
|
0.6
|
1.0
|
CAV
|
A:PJM602
|
2.6
|
0.4
|
1.0
|
CBQ
|
A:PJM602
|
2.8
|
0.1
|
1.0
|
N3
|
A:PJM602
|
3.6
|
0.8
|
1.0
|
N1
|
A:PJM602
|
3.6
|
0.7
|
1.0
|
CZ2
|
A:TRP239
|
3.8
|
0.3
|
1.0
|
CBI
|
A:PJM602
|
3.9
|
0.1
|
1.0
|
CZ
|
A:PHE105
|
3.9
|
98.7
|
1.0
|
CH2
|
A:TRP239
|
4.0
|
91.1
|
1.0
|
CE2
|
A:PHE105
|
4.0
|
95.8
|
1.0
|
C2
|
A:PJM602
|
4.1
|
0.2
|
1.0
|
CAX
|
A:PJM602
|
4.2
|
0.5
|
1.0
|
CE2
|
A:TRP239
|
4.3
|
0.2
|
1.0
|
FAC
|
A:PJM602
|
4.4
|
92.3
|
1.0
|
CE
|
A:MET381
|
4.7
|
0.6
|
1.0
|
CZ3
|
A:TRP239
|
4.7
|
96.4
|
1.0
|
CE1
|
A:PHE105
|
4.9
|
88.8
|
1.0
|
NE1
|
A:TRP239
|
4.9
|
0.6
|
1.0
|
SD
|
A:MET100
|
4.9
|
70.0
|
1.0
|
CAU
|
A:PJM602
|
4.9
|
0.9
|
1.0
|
C22
|
A:DXC609
|
5.0
|
0.9
|
1.0
|
CD2
|
A:TRP239
|
5.0
|
92.5
|
1.0
|
|
Fluorine binding site 2 out
of 9 in 6q2t
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Fluorine Binding Sites List in 6q2t
Fluorine binding site 2 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:92.3
occ:1.00
|
FAC
|
A:PJM602
|
0.0
|
92.3
|
1.0
|
CBI
|
A:PJM602
|
1.4
|
0.1
|
1.0
|
CAV
|
A:PJM602
|
2.4
|
0.4
|
1.0
|
CAU
|
A:PJM602
|
2.4
|
0.9
|
1.0
|
CE3
|
A:TRP239
|
3.6
|
97.7
|
1.0
|
CBP
|
A:PJM602
|
3.6
|
0.1
|
1.0
|
CBQ
|
A:PJM602
|
3.7
|
0.1
|
1.0
|
CD2
|
A:TRP239
|
3.8
|
92.5
|
1.0
|
OE1
|
A:GLN400
|
4.0
|
0.2
|
1.0
|
CG
|
A:TRP239
|
4.1
|
85.5
|
1.0
|
CAX
|
A:PJM602
|
4.1
|
0.5
|
1.0
|
CB
|
A:TRP239
|
4.2
|
88.3
|
1.0
|
CZ3
|
A:TRP239
|
4.2
|
96.4
|
1.0
|
F5
|
A:PJM602
|
4.4
|
0.8
|
1.0
|
CE2
|
A:TRP239
|
4.5
|
0.2
|
1.0
|
O
|
A:TRP239
|
4.7
|
75.2
|
1.0
|
CBT
|
A:PJM602
|
4.7
|
0.4
|
1.0
|
CD1
|
A:TRP239
|
4.8
|
0.9
|
1.0
|
C4
|
A:PJM602
|
4.8
|
0.6
|
1.0
|
CH2
|
A:TRP239
|
4.9
|
91.1
|
1.0
|
CD
|
A:GLN400
|
4.9
|
0.9
|
1.0
|
CZ2
|
A:TRP239
|
5.0
|
0.3
|
1.0
|
|
Fluorine binding site 3 out
of 9 in 6q2t
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Fluorine Binding Sites List in 6q2t
Fluorine binding site 3 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:0.7
occ:1.00
|
FAB
|
A:PJM602
|
0.0
|
0.7
|
1.0
|
CBH
|
A:PJM602
|
1.4
|
0.3
|
1.0
|
CAI
|
A:PJM602
|
2.4
|
0.3
|
1.0
|
CAH
|
A:PJM602
|
2.4
|
0.7
|
1.0
|
CD1
|
A:LEU159
|
3.1
|
0.3
|
1.0
|
CA
|
A:MET304
|
3.6
|
84.2
|
1.0
|
CAM
|
A:PJM602
|
3.6
|
0.4
|
1.0
|
CAL
|
A:PJM602
|
3.6
|
0.9
|
1.0
|
CG
|
A:MET304
|
3.7
|
97.8
|
1.0
|
O
|
A:MET304
|
3.7
|
84.5
|
1.0
|
CB
|
A:MET304
|
3.7
|
84.5
|
1.0
|
CD2
|
A:LEU159
|
4.1
|
0.7
|
1.0
|
CBM
|
A:PJM602
|
4.1
|
96.9
|
1.0
|
CG
|
A:LEU159
|
4.1
|
0.7
|
1.0
|
C
|
A:MET304
|
4.2
|
87.8
|
1.0
|
CG1
|
A:VAL143
|
4.5
|
99.6
|
1.0
|
N
|
A:LEU308
|
4.6
|
93.8
|
1.0
|
CA
|
A:GLY307
|
4.6
|
77.5
|
1.0
|
CE
|
A:MET304
|
4.8
|
0.4
|
1.0
|
N
|
A:MET304
|
4.8
|
87.2
|
1.0
|
C
|
A:GLY307
|
4.9
|
86.1
|
1.0
|
CG
|
A:LEU308
|
5.0
|
0.9
|
1.0
|
|
Fluorine binding site 4 out
of 9 in 6q2t
Go back to
Fluorine Binding Sites List in 6q2t
Fluorine binding site 4 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F611
b:73.7
occ:1.00
|
F5
|
A:PJM611
|
0.0
|
73.7
|
1.0
|
C5
|
A:PJM611
|
1.4
|
90.1
|
1.0
|
C6
|
A:PJM611
|
2.4
|
0.0
|
1.0
|
C4
|
A:PJM611
|
2.4
|
95.8
|
1.0
|
CAV
|
A:PJM611
|
2.5
|
0.6
|
1.0
|
CBQ
|
A:PJM611
|
2.8
|
0.5
|
1.0
|
N3
|
A:PJM611
|
3.6
|
99.2
|
1.0
|
N1
|
A:PJM611
|
3.6
|
0.4
|
1.0
|
CBI
|
A:PJM611
|
3.8
|
0.4
|
1.0
|
C2
|
A:PJM611
|
4.1
|
0.9
|
1.0
|
CAX
|
A:PJM611
|
4.2
|
93.5
|
1.0
|
FAC
|
A:PJM611
|
4.3
|
0.4
|
1.0
|
CAU
|
A:PJM611
|
4.9
|
97.8
|
1.0
|
|
Fluorine binding site 5 out
of 9 in 6q2t
Go back to
Fluorine Binding Sites List in 6q2t
Fluorine binding site 5 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F611
b:0.4
occ:1.00
|
FAC
|
A:PJM611
|
0.0
|
0.4
|
1.0
|
CBI
|
A:PJM611
|
1.4
|
0.4
|
1.0
|
CAU
|
A:PJM611
|
2.4
|
97.8
|
1.0
|
CAV
|
A:PJM611
|
2.4
|
0.6
|
1.0
|
CBP
|
A:PJM611
|
3.6
|
89.8
|
1.0
|
CBQ
|
A:PJM611
|
3.7
|
0.5
|
1.0
|
O
|
A:HOH702
|
3.8
|
38.6
|
1.0
|
CAX
|
A:PJM611
|
4.2
|
93.5
|
1.0
|
F5
|
A:PJM611
|
4.3
|
73.7
|
1.0
|
O1
|
A:DXC605
|
4.4
|
56.6
|
1.0
|
C24
|
A:DXC605
|
4.5
|
42.7
|
1.0
|
CBT
|
A:PJM611
|
4.7
|
99.6
|
1.0
|
C4
|
A:PJM611
|
4.8
|
95.8
|
1.0
|
C6
|
A:DXC603
|
4.9
|
52.4
|
1.0
|
|
Fluorine binding site 6 out
of 9 in 6q2t
Go back to
Fluorine Binding Sites List in 6q2t
Fluorine binding site 6 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F611
b:0.1
occ:1.00
|
FAB
|
A:PJM611
|
0.0
|
0.1
|
1.0
|
CBH
|
A:PJM611
|
1.4
|
0.2
|
1.0
|
CAI
|
A:PJM611
|
2.4
|
0.8
|
1.0
|
CAH
|
A:PJM611
|
2.4
|
0.5
|
1.0
|
CAM
|
A:PJM611
|
3.7
|
0.1
|
1.0
|
CAL
|
A:PJM611
|
3.7
|
0.4
|
1.0
|
CBM
|
A:PJM611
|
4.2
|
0.2
|
1.0
|
|
Fluorine binding site 7 out
of 9 in 6q2t
Go back to
Fluorine Binding Sites List in 6q2t
Fluorine binding site 7 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:0.2
occ:1.00
|
F5
|
B:PJM602
|
0.0
|
0.2
|
1.0
|
C5
|
B:PJM602
|
1.4
|
0.3
|
1.0
|
C6
|
B:PJM602
|
2.4
|
0.1
|
1.0
|
C4
|
B:PJM602
|
2.4
|
0.7
|
1.0
|
CAV
|
B:PJM602
|
2.6
|
0.7
|
1.0
|
CBQ
|
B:PJM602
|
2.8
|
0.3
|
1.0
|
CZ2
|
B:TRP239
|
3.4
|
0.3
|
1.0
|
CH2
|
B:TRP239
|
3.6
|
0.3
|
1.0
|
N3
|
B:PJM602
|
3.6
|
1.0
|
1.0
|
N1
|
B:PJM602
|
3.7
|
0.6
|
1.0
|
CBI
|
B:PJM602
|
3.8
|
0.8
|
1.0
|
CZ
|
B:PHE105
|
3.9
|
88.1
|
1.0
|
CE2
|
B:TRP239
|
3.9
|
0.4
|
1.0
|
CE2
|
B:PHE105
|
4.1
|
77.2
|
1.0
|
C2
|
B:PJM602
|
4.1
|
0.5
|
1.0
|
CAX
|
B:PJM602
|
4.2
|
0.5
|
1.0
|
CZ3
|
B:TRP239
|
4.3
|
0.5
|
1.0
|
FAC
|
B:PJM602
|
4.4
|
86.5
|
1.0
|
NE1
|
B:TRP239
|
4.5
|
0.8
|
1.0
|
CD2
|
B:TRP239
|
4.5
|
0.6
|
1.0
|
CE3
|
B:TRP239
|
4.7
|
0.1
|
1.0
|
CE
|
B:MET381
|
4.7
|
0.1
|
1.0
|
CE1
|
B:PHE105
|
4.8
|
79.6
|
1.0
|
SD
|
B:MET381
|
4.8
|
0.7
|
1.0
|
CAU
|
B:PJM602
|
4.9
|
0.1
|
1.0
|
|
Fluorine binding site 8 out
of 9 in 6q2t
Go back to
Fluorine Binding Sites List in 6q2t
Fluorine binding site 8 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:86.5
occ:1.00
|
FAC
|
B:PJM602
|
0.0
|
86.5
|
1.0
|
CBI
|
B:PJM602
|
1.4
|
0.8
|
1.0
|
CAV
|
B:PJM602
|
2.4
|
0.7
|
1.0
|
CAU
|
B:PJM602
|
2.4
|
0.1
|
1.0
|
CE3
|
B:TRP239
|
3.2
|
0.1
|
1.0
|
O
|
B:HOH716
|
3.3
|
77.8
|
1.0
|
CD2
|
B:TRP239
|
3.6
|
0.6
|
1.0
|
CBQ
|
B:PJM602
|
3.7
|
0.3
|
1.0
|
CBP
|
B:PJM602
|
3.7
|
0.3
|
1.0
|
CZ3
|
B:TRP239
|
3.7
|
0.5
|
1.0
|
OE1
|
B:GLN400
|
3.8
|
96.7
|
1.0
|
CG
|
B:TRP239
|
4.1
|
83.0
|
1.0
|
CAX
|
B:PJM602
|
4.1
|
0.5
|
1.0
|
CB
|
B:TRP239
|
4.3
|
81.5
|
1.0
|
F5
|
B:PJM602
|
4.4
|
0.2
|
1.0
|
CE2
|
B:TRP239
|
4.5
|
0.4
|
1.0
|
CH2
|
B:TRP239
|
4.6
|
0.3
|
1.0
|
CE
|
B:MET381
|
4.7
|
0.1
|
1.0
|
CBT
|
B:PJM602
|
4.8
|
0.0
|
1.0
|
C4
|
B:PJM602
|
4.8
|
0.7
|
1.0
|
CZ2
|
B:TRP239
|
4.9
|
0.3
|
1.0
|
CD
|
B:GLN400
|
4.9
|
88.3
|
1.0
|
NH2
|
B:ARG133
|
5.0
|
0.1
|
1.0
|
O
|
B:VAL130
|
5.0
|
82.5
|
1.0
|
|
Fluorine binding site 9 out
of 9 in 6q2t
Go back to
Fluorine Binding Sites List in 6q2t
Fluorine binding site 9 out
of 9 in the Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)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 Human Sterol 14A-Demethylase (CYP51) in Complex with the Functionally Irreversible Inhibitor (R)-N-(1-(3-Chloro-4'-Fluoro-[1,1'-Biphenyl]- 4-Yl)-2-(1H-Imidazol-1-Yl)Ethyl)-4-(5-(3-Fluoro-5-(5-Fluoropyrimidin- 4-Yl)Phenyl)-1,3,4-Oxadiazol-2-Yl)Benzamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:86.4
occ:1.00
|
FAB
|
B:PJM602
|
0.0
|
86.4
|
1.0
|
CBH
|
B:PJM602
|
1.4
|
87.2
|
1.0
|
CAI
|
B:PJM602
|
2.4
|
82.3
|
1.0
|
CAH
|
B:PJM602
|
2.4
|
98.0
|
1.0
|
CA
|
B:MET304
|
3.4
|
70.2
|
1.0
|
O
|
B:MET304
|
3.6
|
62.0
|
1.0
|
CD1
|
B:LEU159
|
3.6
|
97.4
|
1.0
|
CAM
|
B:PJM602
|
3.6
|
85.7
|
1.0
|
CAL
|
B:PJM602
|
3.6
|
96.8
|
1.0
|
CG
|
B:MET304
|
3.7
|
77.7
|
1.0
|
CB
|
B:MET304
|
3.8
|
69.3
|
1.0
|
C
|
B:MET304
|
4.0
|
67.2
|
1.0
|
CG1
|
B:VAL143
|
4.1
|
86.5
|
1.0
|
CBM
|
B:PJM602
|
4.1
|
89.2
|
1.0
|
CD2
|
B:LEU159
|
4.5
|
95.5
|
1.0
|
N
|
B:MET304
|
4.6
|
75.0
|
1.0
|
CA
|
B:GLY307
|
4.7
|
64.8
|
1.0
|
CG
|
B:LEU159
|
4.7
|
0.1
|
1.0
|
N
|
B:LEU308
|
4.7
|
67.1
|
1.0
|
O
|
B:GLY303
|
4.8
|
90.5
|
1.0
|
C
|
B:GLY307
|
4.9
|
67.9
|
1.0
|
|
Reference:
L.Friggeri,
T.Y.Hargrove,
Z.Wawrzak,
F.P.Guengerich,
G.I.Lepesheva.
Validation of Human Sterol 14 Alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31663733
DOI: 10.1021/ACS.JMEDCHEM.9B01485
Page generated: Fri Aug 2 00:41:10 2024
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