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Iron 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:

Fluorine (F) 3 atoms
Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total only one binding site of Iron was 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:

Iron binding site 1 out of 1 in 3zg2

Go back to Iron Binding Sites List in 3zg2
Iron binding site 1 out of 1 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 Iron with other atoms in the Fe 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:Fe1480

b:25.1
occ:1.00
 FE A:HEM1480 0.0 25.1 1.0
ND A:HEM1480 1.9 26.3 1.0
NA A:HEM1480 2.0 24.7 1.0
NC A:HEM1480 2.1 26.4 1.0
NB A:HEM1480 2.1 24.2 1.0
SG A:CYS422 2.2 21.5 1.0
NAV A:UDO1490 2.3 26.5 1.0
C1D A:HEM1480 2.9 27.1 1.0
C4D A:HEM1480 2.9 26.5 1.0
C1A A:HEM1480 2.9 25.0 1.0
C4A A:HEM1480 3.0 23.6 1.0
C4C A:HEM1480 3.0 26.9 1.0
C4B A:HEM1480 3.1 24.1 1.0
C1C A:HEM1480 3.1 25.9 1.0
C1B A:HEM1480 3.1 23.3 1.0
CAQ A:UDO1490 3.2 27.5 1.0
CAG A:UDO1490 3.3 27.1 1.0
CHA A:HEM1480 3.4 25.8 1.0
CHD A:HEM1480 3.4 27.5 1.0
CB A:CYS422 3.5 21.6 1.0
CHC A:HEM1480 3.5 25.0 1.0
CHB A:HEM1480 3.5 23.0 1.0
C2A A:HEM1480 4.1 24.8 1.0
C3A A:HEM1480 4.1 24.2 1.0
C2D A:HEM1480 4.2 27.8 1.0
C3D A:HEM1480 4.2 27.7 1.0
C3C A:HEM1480 4.2 27.7 1.0
CA A:CYS422 4.2 23.5 1.0
C2C A:HEM1480 4.3 26.8 1.0
C2B A:HEM1480 4.4 23.0 1.0
C3B A:HEM1480 4.4 23.6 1.0
CAZ A:UDO1490 4.5 29.9 1.0
CAF A:UDO1490 4.6 28.9 1.0
N A:GLY424 4.9 23.5 1.0
N A:ILE423 5.0 24.6 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 Aug 4 23:01:50 2024

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