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Fluorine in PDB 3khm: Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole

Enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole

All present enzymatic activity of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole, PDB code: 3khm was solved by G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Z.Wawrzak, M.R.Waterman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.83 / 2.85
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 62.591, 62.591, 222.248, 90.00, 90.00, 120.00
R / Rfree (%) 22.7 / 28

Other elements in 3khm:

The structure of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole also contains other interesting chemical elements:

Iron (Fe) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole (pdb code 3khm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole, PDB code: 3khm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3khm

Go back to Fluorine Binding Sites List in 3khm
Fluorine binding site 1 out of 2 in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:53.3
occ:1.00
F1 A:TPF501 0.0 53.3 1.0
C11 A:TPF501 1.3 52.4 1.0
C12 A:TPF501 2.4 51.3 1.0
C10 A:TPF501 2.4 51.3 1.0
CMD A:HEM500 3.2 33.7 1.0
C13 A:TPF501 3.6 50.2 1.0
C9 A:TPF501 3.6 50.1 1.0
CB A:ALA287 4.0 36.6 1.0
C2D A:HEM500 4.0 32.7 1.0
C8 A:TPF501 4.1 50.2 1.0
CD2 A:LEU127 4.2 32.7 1.0
C3D A:HEM500 4.7 35.0 1.0
F2 A:TPF501 4.7 51.9 1.0
C1D A:HEM500 4.8 34.9 1.0
CZ A:PHE110 4.8 43.7 1.0
CE1 A:PHE110 4.9 43.8 1.0
CAD A:HEM500 4.9 37.1 1.0

Fluorine binding site 2 out of 2 in 3khm

Go back to Fluorine Binding Sites List in 3khm
Fluorine binding site 2 out of 2 in the Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sterol 14ALPHA-Demethylase (CYP51) From Trypanosoma Cruzi in Complex with Inhibitor Fluconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.9
occ:1.00
F2 A:TPF501 0.0 51.9 1.0
C13 A:TPF501 1.3 50.2 1.0
C8 A:TPF501 2.4 50.2 1.0
C12 A:TPF501 2.4 51.3 1.0
C2 A:TPF501 2.5 49.9 1.0
N4 A:TPF501 2.8 49.1 1.0
C1 A:TPF501 2.8 50.4 1.0
CE2 A:PHE290 3.3 46.8 1.0
C5 A:TPF501 3.3 49.5 1.0
CD2 A:PHE290 3.4 45.5 1.0
N6 A:TPF501 3.4 48.6 1.0
C9 A:TPF501 3.6 50.1 1.0
C11 A:TPF501 3.6 52.4 1.0
C6 A:TPF501 3.8 47.8 1.0
N1 A:TPF501 3.8 51.0 1.0
CB A:ALA291 3.9 39.2 1.0
CA A:ALA291 4.0 39.3 1.0
C10 A:TPF501 4.1 51.3 1.0
O A:TPF501 4.1 51.6 1.0
CZ A:PHE110 4.3 43.7 1.0
N A:ALA291 4.4 39.2 1.0
C7 A:TPF501 4.5 48.7 1.0
N3 A:TPF501 4.5 51.8 1.0
CE A:MET106 4.5 54.8 1.0
CZ A:PHE290 4.6 48.4 1.0
N5 A:TPF501 4.7 46.4 1.0
F1 A:TPF501 4.7 53.3 1.0
CG A:PHE290 4.8 43.4 1.0
C3 A:TPF501 4.8 53.0 1.0
CE1 A:PHE110 5.0 43.8 1.0
O A:ALA287 5.0 36.3 1.0

Reference:

G.I.Lepesheva, T.Y.Hargrove, S.Anderson, Y.Kleshchenko, V.Furtak, Z.Wawrzak, F.Villalta, M.R.Waterman. Structural Insights Into Inhibition of Sterol 14{Alpha}-Demethylase in the Human Pathogen Trypanosoma Cruzi. J.Biol.Chem. V. 285 25582 2010.
ISSN: ISSN 0021-9258
PubMed: 20530488
DOI: 10.1074/JBC.M110.133215
Page generated: Mon Jul 14 17:19:37 2025

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