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Iron 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:

Fluorine (F) 6 atoms

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 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 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 N-(1-(5-( Trifluoromethyl)(Pyridin-2-Yl))Piperidin-4YL)-N-(4-( Trifluoromethyl)Phenyl)Pyridin-3-Amine (Epl-BS967, Udd), PDB code: 3zg3:

Iron binding site 1 out of 1 in 3zg3

Go back to Iron Binding Sites List in 3zg3
Iron binding site 1 out of 1 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 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 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:Fe490

b:62.1
occ:1.00
 FE A:HEM490 0.0 62.1 1.0
ND A:HEM490 1.8 73.3 1.0
NA A:HEM490 1.9 64.7 1.0
NC A:HEM490 2.0 57.6 1.0
NB A:HEM490 2.0 59.0 1.0
SG A:CYS422 2.2 69.5 1.0
NAV A:UDD491 2.3 69.4 1.0
C1D A:HEM490 2.8 75.7 1.0
C4D A:HEM490 2.8 60.5 1.0
C1A A:HEM490 2.9 67.4 1.0
C4C A:HEM490 2.9 73.2 1.0
C4A A:HEM490 2.9 54.4 1.0
C1B A:HEM490 3.0 57.8 1.0
C4B A:HEM490 3.0 61.8 1.0
C1C A:HEM490 3.1 67.7 1.0
CAP A:UDD491 3.1 68.5 1.0
CHA A:HEM490 3.3 64.3 1.0
CHD A:HEM490 3.3 65.6 1.0
CHB A:HEM490 3.4 56.9 1.0
CAH A:UDD491 3.5 86.5 1.0
CHC A:HEM490 3.5 54.7 1.0
CB A:CYS422 3.5 66.0 1.0
C2D A:HEM490 4.0 74.2 1.0
C3D A:HEM490 4.0 64.4 1.0
C2A A:HEM490 4.1 64.3 1.0
C3A A:HEM490 4.1 59.7 1.0
CA A:CYS422 4.1 74.4 1.0
C3C A:HEM490 4.1 74.1 1.0
C2B A:HEM490 4.2 60.4 1.0
C2C A:HEM490 4.2 69.5 1.0
C3B A:HEM490 4.2 58.8 1.0
CAY A:UDD491 4.4 65.6 1.0
CAG A:UDD491 4.7 70.2 1.0
N A:GLY424 4.8 80.7 1.0
C A:CYS422 4.8 75.7 1.0
N A:ILE423 4.9 75.7 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 15:27:00 2020

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