Atomistry » Iron » PDB 3x20-3zjo » 3zg2
Atomistry »
  Iron »
    PDB 3x20-3zjo »
      3zg2 »

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: Tue Aug 5 08:42:27 2025

Last articles

Mg in 1VPA
Mg in 1VPE
Mg in 1VOM
Mg in 1VMA
Mg in 1VMK
Mg in 1VM9
Mg in 1VCR
Mg in 1VLB
Mg in 1VKP
Mg in 1VL8
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy