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Fluorine in PDB 4cka: Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Fluorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lfs)

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

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

Protein crystallography data

The structure of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Fluorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lfs), PDB code: 4cka 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) 28.80 / 2.70
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 62.582, 62.582, 221.068, 90.00, 90.00, 120.00
R / Rfree (%) 26.258 / 28.442

Other elements in 4cka:

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

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Fluorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lfs) (pdb code 4cka). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Fluorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lfs), PDB code: 4cka:

Fluorine binding site 1 out of 1 in 4cka

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sterol 14-Alpha Demethylase (CYP51)From Trypanosoma Cruzi in Complex with (S)-1-(4-Fluorophenyl)-2-(1H-Imidazol-1-Yl) Ethyl 4-Isopropylphenylcarbamate (Lfs) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1490

b:69.0
occ:1.00
FAD A:LFS1490 0.0 69.0 1.0
CAU A:LFS1490 1.0 80.7 1.0
CAF A:LFS1490 2.1 73.6 1.0
CAG A:LFS1490 2.1 79.4 1.0
CAJ A:LFS1490 3.3 75.7 1.0
CAK A:LFS1490 3.3 74.2 1.0
CG A:MET106 3.4 98.5 1.0
CG A:TYR103 3.8 90.8 1.0
CAX A:LFS1490 3.8 71.6 1.0
SD A:MET106 3.8 95.7 1.0
CD2 A:TYR103 3.9 94.5 1.0
CB A:TYR103 3.9 95.8 1.0
CA A:TYR103 4.3 90.0 1.0
CD1 A:TYR103 4.4 86.1 1.0
CE2 A:TYR103 4.5 94.5 1.0
CB A:MET106 4.9 95.7 1.0
CE A:MET106 4.9 92.5 1.0
CE1 A:TYR103 4.9 90.7 1.0
O A:TYR103 5.0 82.9 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: Sun Dec 13 12:00:29 2020

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