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Chlorine 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:

Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine binding site 1 out of 1 in 4ck9

Go back to Chlorine Binding Sites List in 4ck9
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1490

b:68.8
occ:1.00
 CLD A:LFT1490 0.0 68.8 1.0
CAU A:LFT1490 1.7 74.9 1.0
CAG A:LFT1490 2.7 77.6 1.0
CAF A:LFT1490 2.7 72.0 1.0
CD2 A:TYR103 3.7 84.1 1.0
SD A:MET106 3.7 87.7 1.0
CG A:TYR103 3.8 92.1 1.0
CG A:MET106 3.9 87.1 1.0
CAJ A:LFT1490 4.0 75.8 1.0
CAK A:LFT1490 4.0 81.1 1.0
CA A:TYR103 4.0 95.0 1.0
CB A:TYR103 4.0 97.6 1.0
CE2 A:TYR103 4.2 79.8 1.0
CD1 A:TYR103 4.5 83.4 1.0
CAX A:LFT1490 4.5 74.8 1.0
O A:VAL102 4.7 98.0 1.0
CZ A:TYR103 4.8 73.9 1.0
O A:TYR103 4.9 0.9 1.0
C A:TYR103 4.9 93.9 1.0
CE1 A:TYR103 5.0 78.2 1.0
N A:TYR103 5.0 98.5 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 Jul 21 11:19:00 2024

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