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Iron in PDB 5ajr: Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol), PDB code: 5ajr was solved by Z.Wawrzak, W.Hoekstra, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.61 / 2.75
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 63.060, 63.060, 221.750, 90.00, 90.00, 120.00
R / Rfree (%) 26.559 / 27.407

Other elements in 5ajr:

The structure of Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) also contains other interesting chemical elements:

Fluorine (F) 7 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) (pdb code 5ajr). 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 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol), PDB code: 5ajr:

Iron binding site 1 out of 1 in 5ajr

Go back to Iron Binding Sites List in 5ajr
Iron binding site 1 out of 1 in the Sterol 14-Alpha Demethylase (CYP51) From Trypanosoma Cruzi in Complex with the 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol)


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 1-Tetrazole Derivative Vt-1161 ((R)-2-( 2,4-Difluorophenyl)-1,1-Difluoro-3-(1H-Tetrazol-1-Yl)-1-(5- (4-(2,2,2-Trifluoroethoxy)Phenyl)Pyridin-2-Yl)Propan-2-Ol) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1479

b:73.3
occ:1.00
 FE A:HEM1479 0.0 73.3 1.0
ND A:HEM1479 1.8 75.2 1.0
NA A:HEM1479 2.0 64.0 1.0
NC A:HEM1479 2.1 65.8 1.0
NB A:HEM1479 2.1 65.7 1.0
NAF A:VT11480 2.2 94.6 1.0
SG A:CYS422 2.3 85.1 1.0
C1D A:HEM1479 2.8 88.7 1.0
C4D A:HEM1479 2.8 73.7 1.0
C1A A:HEM1479 3.0 70.2 1.0
C4A A:HEM1479 3.0 67.5 1.0
NAG A:VT11480 3.0 0.6 1.0
C4C A:HEM1479 3.0 77.1 1.0
C4B A:HEM1479 3.0 71.1 1.0
C1B A:HEM1479 3.0 67.8 1.0
C1C A:HEM1479 3.1 70.6 1.0
CAE A:VT11480 3.2 92.6 1.0
CHA A:HEM1479 3.3 68.4 1.0
CHD A:HEM1479 3.4 85.6 1.0
CHB A:HEM1479 3.4 69.0 1.0
CB A:CYS422 3.5 83.0 1.0
CHC A:HEM1479 3.5 73.2 1.0
NAH A:VT11480 4.1 87.5 1.0
C3D A:HEM1479 4.1 73.0 1.0
C2D A:HEM1479 4.1 76.8 1.0
CA A:CYS422 4.1 80.6 1.0
C2A A:HEM1479 4.1 67.6 1.0
C3A A:HEM1479 4.2 69.9 1.0
NAD A:VT11480 4.2 86.2 1.0
C3C A:HEM1479 4.2 80.3 1.0
C2B A:HEM1479 4.3 63.8 1.0
C3B A:HEM1479 4.3 63.6 1.0
C2C A:HEM1479 4.3 74.0 1.0
N A:GLY424 5.0 86.9 1.0
N A:ILE423 5.0 69.5 1.0

Reference:

W.J.Hoekstra, T.Y.Hargrove, Z.Wawrzak, D.Da Gama Jaen Batista, C.F.Da Silva, A.S.G.Nefertiti, G.Rachakonda, R.J.Schotzinger, F.Villalta, M.D.N.C.Soeiro, G.I.Lepesheva. Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in A Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme CYP51 From Trypanosoma Cruzi. Antimicrob.Agents Chemother. V. 60 1058 2015.
ISSN: ISSN 0066-4804
PubMed: 26643331
DOI: 10.1128/AAC.02287-15
Page generated: Mon Aug 5 19:38:32 2024

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