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Iron in PDB 4ck8: Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd), PDB code: 4ck8 was solved by L.Friggeri, Z.Wawrzak, S.Tortorella, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.62
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.900, 137.180, 152.430, 90.00, 90.00, 90.00
R / Rfree (%) 23.541 / 28.619

Other elements in 4ck8:

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) (pdb code 4ck8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd), PDB code: 4ck8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4ck8

Go back to Iron Binding Sites List in 4ck8
Iron binding site 1 out of 2 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


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 (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1480

b:31.6
occ:1.00
 FE A:HEM1480 0.0 31.6 1.0
ND A:HEM1480 1.8 29.8 1.0
NA A:HEM1480 2.0 24.8 1.0
NAX A:LFD1490 2.0 82.6 1.0
NB A:HEM1480 2.1 23.3 1.0
NC A:HEM1480 2.1 27.7 1.0
SG A:CYS422 2.2 56.3 1.0
C4D A:HEM1480 2.8 27.9 1.0
C1D A:HEM1480 2.8 27.4 1.0
CAP A:LFD1490 2.9 70.1 1.0
C1A A:HEM1480 2.9 28.9 1.0
C4B A:HEM1480 3.0 28.1 1.0
C4A A:HEM1480 3.0 27.5 1.0
C1B A:HEM1480 3.0 27.7 1.0
C4C A:HEM1480 3.0 34.4 1.0
CAF A:LFD1490 3.1 75.8 1.0
C1C A:HEM1480 3.1 31.2 1.0
CB A:CYS422 3.3 43.6 1.0
CHA A:HEM1480 3.3 27.1 1.0
CHD A:HEM1480 3.3 32.1 1.0
CHB A:HEM1480 3.4 28.8 1.0
CHC A:HEM1480 3.5 29.5 1.0
C2D A:HEM1480 4.1 33.2 1.0
NBM A:LFD1490 4.1 60.7 1.0
C3D A:HEM1480 4.1 32.5 1.0
C2A A:HEM1480 4.1 27.7 1.0
C3A A:HEM1480 4.1 29.1 1.0
CAO A:LFD1490 4.1 63.4 1.0
CA A:CYS422 4.2 47.7 1.0
C3B A:HEM1480 4.2 26.7 1.0
C2B A:HEM1480 4.2 25.6 1.0
C3C A:HEM1480 4.2 31.5 1.0
C2C A:HEM1480 4.3 31.9 1.0
N A:GLY424 4.8 39.0 1.0
C A:CYS422 5.0 53.6 1.0

Iron binding site 2 out of 2 in 4ck8

Go back to Iron Binding Sites List in 4ck8
Iron binding site 2 out of 2 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (R)-1-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Yl)Ethyl 4-(4-(3,4-Dichlorophenyl)Piperazin-1-Yl)Phenylcarbamate (Lfd) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1480

b:32.0
occ:1.00
 FE B:HEM1480 0.0 32.0 1.0
ND B:HEM1480 1.8 29.6 1.0
NA B:HEM1480 2.0 24.4 1.0
NAX B:LFD1490 2.0 91.2 1.0
NB B:HEM1480 2.1 23.5 1.0
NC B:HEM1480 2.1 23.9 1.0
SG B:CYS422 2.2 56.9 1.0
C1D B:HEM1480 2.8 27.1 1.0
C4D B:HEM1480 2.8 27.4 1.0
C1A B:HEM1480 3.0 29.1 1.0
CAP B:LFD1490 3.0 75.1 1.0
C4C B:HEM1480 3.0 31.6 1.0
CAF B:LFD1490 3.0 77.1 1.0
C1B B:HEM1480 3.0 24.7 1.0
C4A B:HEM1480 3.0 28.6 1.0
C4B B:HEM1480 3.0 28.3 1.0
C1C B:HEM1480 3.1 31.1 1.0
CHD B:HEM1480 3.3 29.2 1.0
CHA B:HEM1480 3.4 30.2 1.0
CHB B:HEM1480 3.4 24.1 1.0
CB B:CYS422 3.5 42.0 1.0
CHC B:HEM1480 3.5 27.6 1.0
CAO B:LFD1490 4.1 93.5 1.0
NBM B:LFD1490 4.1 91.4 1.0
C2D B:HEM1480 4.1 31.8 1.0
C3D B:HEM1480 4.1 32.9 1.0
C2A B:HEM1480 4.1 29.9 1.0
C3A B:HEM1480 4.2 28.9 1.0
C3C B:HEM1480 4.2 32.7 1.0
C2B B:HEM1480 4.2 25.6 1.0
C3B B:HEM1480 4.3 27.8 1.0
C2C B:HEM1480 4.3 30.5 1.0
CA B:CYS422 4.3 48.1 1.0

Reference:

L.Friggeri, T.Y.Hargrove, G.Rachakonda, A.D.Williams, Z.Wawrzak, R.Di Santo, D.De Vita, M.R.Waterman, S.Tortorella, F.Villalta, G.I.Lepesheva. Structural Basis For Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14ALPHA-Demethylase: Two Regions of the Enzyme Molecule Potentiate Its Inhibition. J.Med.Chem. V. 57 6704 2014.
ISSN: ISSN 0022-2623
PubMed: 25033013
DOI: 10.1021/JM500739F
Page generated: Mon Aug 5 00:36:35 2024

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