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Fluorine in PDB 3zg2: Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)

Enzymatic activity of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)

All present enzymatic activity of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo), PDB code: 3zg2 was solved by T.Y.Hargrove, Z.Wawrzak, M.Keenan, E.Chatelain, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.66 / 2.80
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 63.699, 63.699, 223.263, 90.00, 90.00, 120.00
R / Rfree (%) 26.841 / 28.245

Other elements in 3zg2:

The structure of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo) also contains other interesting chemical elements:

Iron (Fe) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo) (pdb code 3zg2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo), PDB code: 3zg2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3zg2

Go back to Fluorine Binding Sites List in 3zg2
Fluorine binding site 1 out of 3 in the Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1490

b:53.2
occ:1.00
 FAC A:UDO1490 0.0 53.2 1.0
CBF A:UDO1490 1.3 51.7 1.0
FAD A:UDO1490 2.2 54.0 1.0
FAB A:UDO1490 2.2 50.9 1.0
CBB A:UDO1490 2.2 49.1 1.0
CE A:MET360 2.3 50.3 1.0
CAO A:UDO1490 2.6 49.2 1.0
CAP A:UDO1490 3.5 46.8 1.0
SD A:MET360 3.5 50.2 1.0
CAM A:UDO1490 4.0 46.7 1.0
CB A:MET358 4.1 39.8 1.0
CZ A:PHE214 4.3 61.9 1.0
CE2 A:PHE214 4.4 64.2 1.0
CG1 A:VAL213 4.5 61.1 1.0
CG A:MET358 4.5 42.9 1.0
CAN A:UDO1490 4.6 44.6 1.0
CG A:MET360 4.7 45.3 1.0
CBA A:UDO1490 4.8 43.8 1.0
O A:MET358 5.0 35.1 1.0

Fluorine binding site 2 out of 3 in 3zg2

Go back to Fluorine Binding Sites List in 3zg2
Fluorine binding site 2 out of 3 in the Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1490

b:54.0
occ:1.00
 FAD A:UDO1490 0.0 54.0 1.0
CBF A:UDO1490 1.3 51.7 1.0
FAC A:UDO1490 2.2 53.2 1.0
FAB A:UDO1490 2.2 50.9 1.0
CBB A:UDO1490 2.2 49.1 1.0
CAO A:UDO1490 3.1 49.2 1.0
CAP A:UDO1490 3.1 46.8 1.0
CAM A:UDO1490 4.3 46.7 1.0
CAN A:UDO1490 4.3 44.6 1.0
O A:PRO210 4.4 64.7 1.0
CE A:MET360 4.4 50.3 1.0
CG1 A:VAL213 4.5 61.1 1.0
CB A:PRO210 4.7 64.5 1.0
CA A:PRO210 4.7 64.8 1.0
CB A:MET460 4.8 48.2 1.0
CBA A:UDO1490 4.8 43.8 1.0
C A:PRO210 4.8 66.4 1.0

Fluorine binding site 3 out of 3 in 3zg2

Go back to Fluorine Binding Sites List in 3zg2
Fluorine binding site 3 out of 3 in the Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Sterol 14 Alpha-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor (S)-2-(4-Chlorophenyl)-2- (Pyridin-3-Yl)-1-(4-(4-(Trifluoromethyl)Phenyl)Piperazin-1-Yl) Ethanone (Epl-BS1246,Udo) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1490

b:50.9
occ:1.00
 FAB A:UDO1490 0.0 50.9 1.0
CBF A:UDO1490 1.3 51.7 1.0
FAC A:UDO1490 2.2 53.2 1.0
FAD A:UDO1490 2.2 54.0 1.0
CBB A:UDO1490 2.2 49.1 1.0
CAP A:UDO1490 2.6 46.8 1.0
CAO A:UDO1490 3.5 49.2 1.0
CB A:MET358 3.8 39.8 1.0
CE A:MET360 3.9 50.3 1.0
CG A:MET358 4.0 42.9 1.0
CAN A:UDO1490 4.0 44.6 1.0
N A:MET358 4.4 34.8 1.0
O A:MET358 4.6 35.1 1.0
CAM A:UDO1490 4.6 46.7 1.0
CA A:MET358 4.7 35.7 1.0
O A:MET460 4.7 41.0 1.0
CBA A:UDO1490 4.8 43.8 1.0

Reference:

T.Y.Hargrove, Z.Wawrzak, P.W.Alexander, J.H.Chaplin, M.Keenan, S.A.Charman, C.J.Perez, M.R.Waterman, E.Chatelain, G.I.Lepesheva. Complexes of Trypanosoma Cruzi Sterol 14ALPHA-Demethylase (CYP51) with Two Pyridine-Based Drug Candidates For Chagas Disease: Structural Basis For Pathogen-Selectivity J.Biol.Chem. V. 288 31602 2013.
ISSN: ISSN 0021-9258
PubMed: 24047900
DOI: 10.1074/JBC.M113.497990
Page generated: Wed Jul 31 23:41:27 2024

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