Atomistry » Fluorine » PDB 5fd2-5g3j » 5fsa
Atomistry »
  Fluorine »
    PDB 5fd2-5g3j »
      5fsa »

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: Sun Dec 13 12:22:36 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy