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Iron in PDB 4ck9: Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft)

Enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft)

All present enzymatic activity of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft):
1.14.13.70;

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft), PDB code: 4ck9 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 / 2.74
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 62.953, 62.953, 222.435, 90.00, 90.00, 120.00
R / Rfree (%) 26.902 / 29.561

Other elements in 4ck9:

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft) also contains other interesting chemical elements:

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 (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft) (pdb code 4ck9). 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 (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft), PDB code: 4ck9:

Iron binding site 1 out of 1 in 4ck9

Go back to Iron Binding Sites List in 4ck9
Iron binding site 1 out of 1 in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft)


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 (S)-1-(4-Chlorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lft) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1480

b:62.1
occ:1.00
 FE A:HEM1480 0.0 62.1 1.0
ND A:HEM1480 1.8 60.9 1.0
NA A:HEM1480 1.9 53.6 1.0
NAQ A:LFT1490 2.0 57.6 1.0
NC A:HEM1480 2.0 58.1 1.0
NB A:HEM1480 2.0 54.7 1.0
SG A:CYS422 2.2 52.3 1.0
C4D A:HEM1480 2.8 59.3 1.0
C1D A:HEM1480 2.8 58.5 1.0
C1A A:HEM1480 2.9 55.9 1.0
CAO A:LFT1490 2.9 56.9 1.0
C4C A:HEM1480 3.0 64.3 1.0
C4A A:HEM1480 3.0 54.2 1.0
C1B A:HEM1480 3.0 56.2 1.0
C4B A:HEM1480 3.0 57.9 1.0
CAE A:LFT1490 3.1 57.1 1.0
C1C A:HEM1480 3.1 62.8 1.0
CHA A:HEM1480 3.3 58.7 1.0
CB A:CYS422 3.3 48.4 1.0
CHD A:HEM1480 3.4 62.3 1.0
CHB A:HEM1480 3.4 54.1 1.0
CHC A:HEM1480 3.5 62.4 1.0
NBA A:LFT1490 4.0 57.5 1.0
CA A:CYS422 4.0 49.9 1.0
C3D A:HEM1480 4.0 62.4 1.0
C2A A:HEM1480 4.1 54.4 1.0
C2D A:HEM1480 4.1 58.5 1.0
CAN A:LFT1490 4.1 55.5 1.0
C3A A:HEM1480 4.1 53.4 1.0
C3C A:HEM1480 4.2 70.6 1.0
C2B A:HEM1480 4.2 57.9 1.0
C2C A:HEM1480 4.2 66.4 1.0
C3B A:HEM1480 4.2 54.3 1.0
N A:GLY424 4.7 49.5 1.0
N A:ILE423 4.8 53.5 1.0
C A:CYS422 4.8 52.9 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 00:36:36 2024

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