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Fluorine in PDB 3zg3: Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd), PDB code: 3zg3 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) 30.00 / 2.90
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 62.849, 62.849, 222.395, 90.00, 90.00, 120.00
R / Rfree (%) 24.793 / 28.886

Other elements in 3zg3:

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) also contains other interesting chemical elements:

Iron (Fe) 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 N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) (pdb code 3zg3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd), PDB code: 3zg3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3zg3

Go back to Fluorine Binding Sites List in 3zg3
Fluorine binding site 1 out of 6 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)


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 N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F491

b:0.8
occ:1.00
 FAB A:UDD491 0.0 0.8 1.0
CBF A:UDD491 1.3 91.7 1.0
FAC A:UDD491 2.1 87.1 1.0
FAA A:UDD491 2.2 85.2 1.0
CAZ A:UDD491 2.2 83.2 1.0
CAM A:UDD491 2.6 86.5 1.0
CD2 A:LEU127 3.0 94.4 1.0
CAL A:UDD491 3.5 79.8 1.0
CMD A:HEM490 3.8 77.9 1.0
CAK A:UDD491 4.0 80.1 1.0
CG A:LEU127 4.1 93.5 1.0
CD1 A:LEU127 4.3 0.8 1.0
CB A:ALA115 4.5 98.5 1.0
CE A:MET284 4.6 0.0 1.0
CAJ A:UDD491 4.6 81.6 1.0
C2D A:HEM490 4.8 74.2 1.0
CAD A:HEM490 4.8 66.6 1.0
CAX A:UDD491 4.8 75.9 1.0
CB A:ALA287 4.9 88.1 1.0

Fluorine binding site 2 out of 6 in 3zg3

Go back to Fluorine Binding Sites List in 3zg3
Fluorine binding site 2 out of 6 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)


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 N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F491

b:87.1
occ:1.00
 FAC A:UDD491 0.0 87.1 1.0
CBF A:UDD491 1.3 91.7 1.0
FAB A:UDD491 2.1 0.8 1.0
FAA A:UDD491 2.2 85.2 1.0
CAZ A:UDD491 2.2 83.2 1.0
CAL A:UDD491 3.0 79.8 1.0
CB A:ALA287 3.1 88.1 1.0
CAM A:UDD491 3.1 86.5 1.0
CE2 A:PHE110 3.8 1.0 1.0
CB A:ALA115 3.9 98.5 1.0
CE A:MET284 4.0 0.0 1.0
CD2 A:PHE110 4.0 0.1 1.0
CAJ A:UDD491 4.3 81.6 1.0
CZ A:PHE110 4.3 0.9 1.0
CAK A:UDD491 4.4 80.1 1.0
CA A:ALA287 4.5 87.3 1.0
CG A:PHE110 4.7 0.0 1.0
CD2 A:LEU127 4.8 94.4 1.0
CAX A:UDD491 4.8 75.9 1.0
CE1 A:PHE110 4.9 0.9 1.0
CA A:ALA115 4.9 0.4 1.0

Fluorine binding site 3 out of 6 in 3zg3

Go back to Fluorine Binding Sites List in 3zg3
Fluorine binding site 3 out of 6 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)


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 N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F491

b:85.2
occ:1.00
 FAA A:UDD491 0.0 85.2 1.0
CBF A:UDD491 1.3 91.7 1.0
FAC A:UDD491 2.2 87.1 1.0
FAB A:UDD491 2.2 0.8 1.0
CAZ A:UDD491 2.2 83.2 1.0
CAL A:UDD491 2.7 79.8 1.0
CB A:ALA287 3.4 88.1 1.0
CAM A:UDD491 3.5 86.5 1.0
CMD A:HEM490 3.5 77.9 1.0
CD2 A:LEU130 3.8 97.6 1.0
CD2 A:LEU127 4.0 94.4 1.0
CAJ A:UDD491 4.0 81.6 1.0
CE A:MET284 4.3 0.0 1.0
C A:ALA287 4.4 86.6 1.0
CA A:ALA287 4.5 87.3 1.0
O A:ALA287 4.5 81.1 1.0
CAK A:UDD491 4.6 80.1 1.0
C2D A:HEM490 4.7 74.2 1.0
N A:ALA288 4.8 71.9 1.0
CAX A:UDD491 4.8 75.9 1.0

Fluorine binding site 4 out of 6 in 3zg3

Go back to Fluorine Binding Sites List in 3zg3
Fluorine binding site 4 out of 6 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F491

b:0.9
occ:1.00
 FAE A:UDD491 0.0 0.9 1.0
CBG A:UDD491 1.3 0.9 1.0
FAD A:UDD491 2.2 0.1 1.0
FAF A:UDD491 2.2 0.3 1.0
CBA A:UDD491 2.2 0.9 1.0
CAQ A:UDD491 2.8 0.9 1.0
CAN A:UDD491 3.3 0.7 1.0
CE A:MET360 3.4 0.8 1.0
CG2 A:VAL213 3.4 0.7 1.0
CB A:VAL213 3.9 0.8 1.0
CG1 A:VAL213 3.9 0.8 1.0
SD A:MET360 4.1 0.0 1.0
NAW A:UDD491 4.1 0.1 1.0
CAO A:UDD491 4.4 99.5 1.0
CD1 A:ILE105 4.7 0.3 1.0
CBB A:UDD491 4.8 96.9 1.0
CE1 A:TYR103 4.9 76.0 1.0
CG A:MET360 5.0 94.4 1.0

Fluorine binding site 5 out of 6 in 3zg3

Go back to Fluorine Binding Sites List in 3zg3
Fluorine binding site 5 out of 6 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F491

b:0.3
occ:1.00
 FAF A:UDD491 0.0 0.3 1.0
CBG A:UDD491 1.3 0.9 1.0
FAD A:UDD491 2.2 0.1 1.0
FAE A:UDD491 2.2 0.9 1.0
CBA A:UDD491 2.2 0.9 1.0
CAN A:UDD491 2.6 0.7 1.0
CAQ A:UDD491 3.5 0.9 1.0
CE A:MET360 3.6 0.8 1.0
CAO A:UDD491 4.0 99.5 1.0
O A:MET358 4.2 67.9 1.0
CB A:MET358 4.5 0.7 1.0
NAW A:UDD491 4.7 0.1 1.0
CBB A:UDD491 4.8 96.9 1.0
SD A:MET360 4.9 0.0 1.0
C A:MET358 5.0 74.8 1.0

Fluorine binding site 6 out of 6 in 3zg3

Go back to Fluorine Binding Sites List in 3zg3
Fluorine binding site 6 out of 6 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the Pyridine Inhibitor N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F491

b:0.1
occ:1.00
 FAD A:UDD491 0.0 0.1 1.0
CBG A:UDD491 1.3 0.9 1.0
FAE A:UDD491 2.2 0.9 1.0
FAF A:UDD491 2.2 0.3 1.0
CBA A:UDD491 2.2 0.9 1.0
CAQ A:UDD491 2.8 0.9 1.0
CAN A:UDD491 3.3 0.7 1.0
CB A:MET460 4.0 0.4 1.0
NAW A:UDD491 4.1 0.1 1.0
CD1 A:ILE105 4.4 0.3 1.0
CAO A:UDD491 4.5 99.5 1.0
CG A:MET460 4.6 0.2 1.0
SD A:MET460 4.7 0.3 1.0
CBB A:UDD491 4.8 96.9 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: Sun Dec 13 11:58:03 2020

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