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

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

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:

Iron

(Fe)

4 atoms

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 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 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 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 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 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 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 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 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 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 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

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