Atomistry » Iron » PDB 5adf-5az3 » 5ajr
Atomistry »
  Iron »
    PDB 5adf-5az3 »
      5ajr »

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

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