Atomistry » Fluorine » PDB 3jx3-3kql » 3khm
Atomistry »
  Fluorine »
    PDB 3jx3-3kql »
      3khm »

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: Wed Jul 31 19:53:41 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy