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Fluorine in PDB 5fsa: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole, PDB code: 5fsa was solved by T.Y.Hargrove, Z.Wawrzak, L.Friggeri, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.39 / 2.86
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 179.590, 72.910, 79.710, 90.00, 96.13, 90.00
R / Rfree (%) 24.1 / 25.6

Other elements in 5fsa:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole (pdb code 5fsa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole, PDB code: 5fsa:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5fsa

Go back to Fluorine Binding Sites List in 5fsa
Fluorine binding site 1 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole


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 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:55.1
occ:1.00
 FAE A:X2N590 0.0 55.1 1.0
CBI A:X2N590 1.3 52.2 1.0
CAG A:X2N590 2.4 51.8 1.0
CAR A:X2N590 2.4 50.4 1.0
CAV A:X2N590 2.7 48.8 1.0
C2 A:X2N590 2.9 49.5 1.0
CBC A:X2N590 3.2 52.2 1.0
CZ A:PHE126 3.6 55.8 1.0
CAP A:X2N590 3.6 52.1 1.0
NBE A:X2N590 3.6 51.7 1.0
CZ A:PHE228 3.7 58.6 1.0
CBJ A:X2N590 3.7 52.2 1.0
CA A:GLY307 3.7 46.8 1.0
NBV A:X2N590 3.9 54.1 1.0
CE2 A:PHE126 3.9 55.9 1.0
CBO A:X2N590 4.1 51.0 1.0
C7 A:X2N590 4.2 50.9 1.0
OBH A:X2N590 4.3 52.6 1.0
CE2 A:PHE228 4.3 60.9 1.0
N A:GLY307 4.5 46.2 1.0
CE1 A:PHE228 4.6 57.6 1.0
O A:GLY303 4.7 38.8 1.0
FAF A:X2N590 4.7 46.1 1.0
CE1 A:PHE126 4.8 55.8 1.0
CAQ A:X2N590 4.8 58.0 1.0
CG2 A:THR122 4.8 53.4 1.0
C A:GLY307 4.9 47.9 1.0
C32 A:X2N590 4.9 50.5 1.0
CBB A:X2N590 5.0 55.3 1.0

Fluorine binding site 2 out of 4 in 5fsa

Go back to Fluorine Binding Sites List in 5fsa
Fluorine binding site 2 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole


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 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:46.1
occ:1.00
 FAF A:X2N590 0.0 46.1 1.0
CAP A:X2N590 1.3 52.1 1.0
CAG A:X2N590 2.4 51.8 1.0
CBO A:X2N590 2.4 51.0 1.0
CBI A:X2N590 3.6 52.2 1.0
CBJ A:X2N590 3.6 52.2 1.0
CD1 A:ILE131 3.7 47.2 1.0
CMD A:HEM580 3.9 43.9 1.0
CG1 A:ILE304 3.9 46.0 1.0
O A:GLY303 4.1 38.8 1.0
CG2 A:ILE131 4.1 45.6 1.0
CAR A:X2N590 4.2 50.4 1.0
C A:GLY303 4.2 41.9 1.0
CA A:ILE304 4.3 41.8 1.0
N A:ILE304 4.3 41.1 1.0
CG1 A:ILE131 4.3 42.5 1.0
C2D A:HEM580 4.5 45.0 1.0
FAE A:X2N590 4.7 55.1 1.0
CB A:ILE304 4.8 42.9 1.0
CB A:ILE131 4.9 44.8 1.0
CHD A:HEM580 4.9 46.5 1.0
CA A:GLY303 4.9 39.5 1.0
C1D A:HEM580 4.9 44.4 1.0

Fluorine binding site 3 out of 4 in 5fsa

Go back to Fluorine Binding Sites List in 5fsa
Fluorine binding site 3 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F590

b:55.9
occ:1.00
 FAE B:X2N590 0.0 55.9 1.0
CBI B:X2N590 1.3 53.1 1.0
CAG B:X2N590 2.4 52.7 1.0
CAR B:X2N590 2.5 54.7 1.0
CAV B:X2N590 2.6 60.4 1.0
C2 B:X2N590 2.9 59.9 1.0
CBC B:X2N590 3.4 57.9 1.0
CZ B:PHE126 3.5 44.6 1.0
CZ B:PHE228 3.5 65.0 1.0
CE2 B:PHE126 3.6 44.5 1.0
CAP B:X2N590 3.6 55.0 1.0
CBJ B:X2N590 3.7 53.7 1.0
CA B:GLY307 3.9 53.1 1.0
NBE B:X2N590 3.9 55.4 1.0
C7 B:X2N590 4.1 59.8 1.0
NBV B:X2N590 4.1 59.3 1.0
CBO B:X2N590 4.1 53.4 1.0
CE2 B:PHE228 4.2 66.3 1.0
OBH B:X2N590 4.3 59.6 1.0
CE1 B:PHE228 4.4 66.0 1.0
N B:GLY307 4.6 50.8 1.0
CG2 B:THR122 4.7 52.2 1.0
FAF B:X2N590 4.7 45.8 1.0
CE1 B:PHE126 4.7 51.1 1.0
O B:GLY303 4.8 43.9 1.0
C32 B:X2N590 4.9 57.9 1.0
CBB B:X2N590 4.9 64.8 1.0
CD2 B:PHE126 4.9 47.1 1.0

Fluorine binding site 4 out of 4 in 5fsa

Go back to Fluorine Binding Sites List in 5fsa
Fluorine binding site 4 out of 4 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51) From A Pathogenic Yeast Candida Albicans in Complex with the Antifungal Drug Posaconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F590

b:45.8
occ:1.00
 FAF B:X2N590 0.0 45.8 1.0
CAP B:X2N590 1.3 55.0 1.0
CAG B:X2N590 2.4 52.7 1.0
CBO B:X2N590 2.4 53.4 1.0
CBI B:X2N590 3.6 53.1 1.0
CBJ B:X2N590 3.6 53.7 1.0
O B:GLY303 3.7 43.9 1.0
C B:GLY303 3.8 45.9 1.0
CD1 B:ILE304 3.8 46.3 1.0
N B:ILE304 4.0 43.5 1.0
CMD B:HEM580 4.0 53.6 1.0
CD1 B:ILE131 4.1 60.5 1.0
CG2 B:ILE131 4.1 54.1 1.0
CAR B:X2N590 4.2 54.7 1.0
CA B:ILE304 4.2 43.9 1.0
CA B:GLY303 4.4 47.9 1.0
CG1 B:ILE304 4.4 44.8 1.0
CG1 B:ILE131 4.4 53.7 1.0
C2D B:HEM580 4.6 51.9 1.0
FAE B:X2N590 4.7 55.9 1.0
CB B:ILE131 4.9 53.4 1.0
CB B:ILE304 5.0 45.2 1.0

Reference:

T.Y.Hargrove, L.Friggeri, Z.Wawrzak, A.Qi, W.J.Hoekstra, R.J.Schotzinger, J.D.York, F.P.Guengerich, G.I.Lepesheva. Structural Analyses of Candida Albicans Sterol 14 Alpha-Demethylase Complexed with Azole Drugs Address the Molecular Basis of Azole-Mediated Inhibition of Fungal Sterol Biosynthesis. J. Biol. Chem. V. 292 6728 2017.
ISSN: ESSN 1083-351X
PubMed: 28258218
DOI: 10.1074/JBC.M117.778308
Page generated: Thu Aug 1 09:28:05 2024

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