Atomistry » Fluorine » PDB 3wyl-460d » 3zg3
Atomistry »
  Fluorine »
    PDB 3wyl-460d »
      3zg3 »

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: Wed Jul 31 23:42:12 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy