Atomistry » Fluorine » PDB 4uwg-4whq » 4uym
Atomistry »
  Fluorine »
    PDB 4uwg-4whq »
      4uym »

Fluorine in PDB 4uym: Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole

Enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole

All present enzymatic activity of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole:
1.14.13.70;

Protein crystallography data

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole, PDB code: 4uym was solved by T.Y.Hargrove, Z.Wawrzak, G.I.Lepesheva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.55
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 109.193, 109.193, 90.211, 90.00, 90.00, 120.00
R / Rfree (%) 20.959 / 23.891

Other elements in 4uym:

The structure of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole 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 (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole (pdb code 4uym). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole, PDB code: 4uym:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4uym

Go back to Fluorine Binding Sites List in 4uym
Fluorine binding site 1 out of 6 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole


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 (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:68.4
occ:1.00
 F1 A:VOR590 0.0 68.4 1.0
C16 A:VOR590 1.3 58.9 1.0
C19 A:VOR590 2.4 57.6 1.0
C13 A:VOR590 2.5 48.9 1.0
C10 A:VOR590 2.9 66.3 1.0
C11 A:VOR590 2.9 61.7 1.0
C12 A:VOR590 3.0 67.4 1.0
CZ A:PHE504 3.4 51.2 1.0
C14 A:VOR590 3.5 57.4 1.0
C22 A:VOR590 3.6 67.5 1.0
N5 A:VOR590 3.7 72.2 1.0
C17 A:VOR590 3.7 52.8 1.0
CE1 A:PHE504 3.9 57.1 1.0
N7 A:VOR590 4.1 73.2 1.0
F2 A:VOR590 4.1 80.2 1.0
C20 A:VOR590 4.1 54.9 1.0
C15 A:VOR590 4.3 62.7 1.0
CZ A:PHE130 4.3 59.4 1.0
O4 A:VOR590 4.3 62.8 1.0
CE2 A:PHE504 4.4 59.3 1.0
CD2 A:LEU503 4.5 83.6 1.0
C21 A:VOR590 4.5 73.8 1.0
C18 A:VOR590 4.7 59.1 1.0
F3 A:VOR590 4.7 58.1 1.0
CZ A:PHE229 4.8 88.8 1.0
CE2 A:PHE130 4.9 63.1 1.0
CB A:ALA307 5.0 82.4 1.0

Fluorine binding site 2 out of 6 in 4uym

Go back to Fluorine Binding Sites List in 4uym
Fluorine binding site 2 out of 6 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole


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 (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:80.2
occ:1.00
 F2 A:VOR590 0.0 80.2 1.0
C18 A:VOR590 1.3 59.1 1.0
C23 A:VOR590 2.4 57.7 1.0
C15 A:VOR590 2.5 62.7 1.0
CG A:LEU503 2.9 81.5 1.0
C11 A:VOR590 2.9 61.7 1.0
C12 A:VOR590 3.3 67.4 1.0
CD2 A:LEU503 3.3 83.6 1.0
CD1 A:LEU503 3.3 79.7 1.0
N9 A:VOR590 3.6 68.8 1.0
N6 A:VOR590 3.7 58.9 1.0
C10 A:VOR590 3.7 66.3 1.0
CE1 A:PHE504 3.7 57.1 1.0
CZ A:PHE504 3.8 51.2 1.0
O A:LEU503 3.8 74.2 1.0
CD1 A:PHE504 4.0 59.2 1.0
CE2 A:PHE504 4.0 59.3 1.0
C24 A:VOR590 4.1 71.5 1.0
C A:LEU503 4.1 73.9 1.0
F1 A:VOR590 4.1 68.4 1.0
CG1 A:ILE373 4.2 70.5 1.0
CB A:LEU503 4.2 76.7 1.0
C14 A:VOR590 4.2 57.4 1.0
CG A:PHE504 4.2 59.1 1.0
CD2 A:PHE504 4.3 58.4 1.0
N A:PHE504 4.5 63.4 1.0
O4 A:VOR590 4.5 62.8 1.0
N5 A:VOR590 4.7 72.2 1.0
CA A:LEU503 4.7 74.5 1.0
CD1 A:ILE373 4.7 78.7 1.0
CA A:PHE504 4.8 59.7 1.0
C13 A:VOR590 4.9 48.9 1.0
C16 A:VOR590 5.0 58.9 1.0

Fluorine binding site 3 out of 6 in 4uym

Go back to Fluorine Binding Sites List in 4uym
Fluorine binding site 3 out of 6 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole


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 (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F590

b:58.1
occ:1.00
 F3 A:VOR590 0.0 58.1 1.0
C22 A:VOR590 1.3 67.5 1.0
C19 A:VOR590 2.4 57.6 1.0
C20 A:VOR590 2.4 54.9 1.0
C16 A:VOR590 3.6 58.9 1.0
C17 A:VOR590 3.6 52.8 1.0
CG1 A:VAL135 4.0 61.4 1.0
CE2 A:PHE130 4.1 63.1 1.0
C13 A:VOR590 4.1 48.9 1.0
CMD A:HEM580 4.2 49.9 1.0
CB A:ALA307 4.3 82.4 1.0
CZ A:PHE130 4.3 59.4 1.0
CG2 A:VAL135 4.4 57.5 1.0
CB A:ALA303 4.5 56.0 1.0
C2D A:HEM580 4.5 48.9 1.0
O A:ALA303 4.5 57.7 1.0
F1 A:VOR590 4.7 68.4 1.0
CD2 A:PHE130 4.8 53.9 1.0
C1D A:HEM580 4.9 46.4 1.0
CB A:VAL135 4.9 59.9 1.0
C A:ALA303 4.9 51.9 1.0
CHD A:HEM580 5.0 46.4 1.0

Fluorine binding site 4 out of 6 in 4uym

Go back to Fluorine Binding Sites List in 4uym
Fluorine binding site 4 out of 6 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole


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 (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F590

b:68.0
occ:1.00
 F1 B:VOR590 0.0 68.0 1.0
C16 B:VOR590 1.3 61.1 1.0
C19 B:VOR590 2.3 66.8 1.0
C13 B:VOR590 2.4 59.5 1.0
C10 B:VOR590 2.9 71.4 1.0
C11 B:VOR590 2.9 80.2 1.0
C12 B:VOR590 3.0 69.4 1.0
C14 B:VOR590 3.4 81.1 1.0
C22 B:VOR590 3.6 76.7 1.0
C17 B:VOR590 3.6 69.0 1.0
N5 B:VOR590 3.6 67.3 1.0
CZ B:PHE504 3.7 62.3 1.0
N7 B:VOR590 3.9 62.5 1.0
C20 B:VOR590 4.0 71.5 1.0
O4 B:VOR590 4.3 72.1 1.0
CZ B:PHE130 4.3 72.8 1.0
C15 B:VOR590 4.3 94.5 1.0
CE1 B:PHE504 4.3 66.8 1.0
F2 B:VOR590 4.5 0.8 1.0
C21 B:VOR590 4.5 69.8 1.0
CB B:ALA307 4.6 66.9 1.0
CE2 B:PHE504 4.6 61.6 1.0
F3 B:VOR590 4.7 69.1 1.0
CD2 B:LEU503 4.7 83.8 1.0
CE2 B:PHE130 4.7 74.8 1.0
C18 B:VOR590 4.9 97.6 1.0
C25 B:VOR590 4.9 59.2 1.0
CA B:ALA307 4.9 61.1 1.0

Fluorine binding site 5 out of 6 in 4uym

Go back to Fluorine Binding Sites List in 4uym
Fluorine binding site 5 out of 6 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F590

b:0.8
occ:1.00
 F2 B:VOR590 0.0 0.8 1.0
C18 B:VOR590 1.3 97.6 1.0
C23 B:VOR590 2.3 88.7 1.0
C15 B:VOR590 2.4 94.5 1.0
CG B:LEU503 2.8 81.6 1.0
C11 B:VOR590 3.0 80.2 1.0
CD1 B:LEU503 3.0 84.8 1.0
CD2 B:LEU503 3.3 83.8 1.0
N9 B:VOR590 3.5 99.0 1.0
C12 B:VOR590 3.6 69.4 1.0
N6 B:VOR590 3.6 0.6 1.0
O B:LEU503 3.8 81.0 1.0
C10 B:VOR590 3.9 71.4 1.0
C24 B:VOR590 4.0 99.5 1.0
CZ B:PHE504 4.0 62.3 1.0
CE1 B:PHE504 4.1 66.8 1.0
C14 B:VOR590 4.1 81.1 1.0
CB B:LEU503 4.2 74.8 1.0
C B:LEU503 4.2 73.1 1.0
CE2 B:PHE504 4.3 61.6 1.0
CD1 B:PHE504 4.3 63.2 1.0
CG1 B:ILE373 4.4 68.6 1.0
F1 B:VOR590 4.5 68.0 1.0
CD2 B:PHE504 4.6 60.6 1.0
O4 B:VOR590 4.6 72.1 1.0
CG B:PHE504 4.6 59.0 1.0
CA B:LEU503 4.7 73.9 1.0
N B:PHE504 4.8 72.7 1.0
N5 B:VOR590 4.9 67.3 1.0

Fluorine binding site 6 out of 6 in 4uym

Go back to Fluorine Binding Sites List in 4uym
Fluorine binding site 6 out of 6 in the Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Sterol 14-Alpha Demethylase (CYP51B) From A Pathogenic Filamentous Fungus Aspergillus Fumigatus in Complex with Voriconazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F590

b:69.1
occ:1.00
 F3 B:VOR590 0.0 69.1 1.0
C22 B:VOR590 1.3 76.7 1.0
C20 B:VOR590 2.3 71.5 1.0
C19 B:VOR590 2.3 66.8 1.0
C16 B:VOR590 3.6 61.1 1.0
C17 B:VOR590 3.6 69.0 1.0
CE2 B:PHE130 4.0 74.8 1.0
CMD B:HEM580 4.1 63.9 1.0
C13 B:VOR590 4.1 59.5 1.0
CB B:ALA307 4.2 66.9 1.0
CG1 B:VAL135 4.3 68.5 1.0
CZ B:PHE130 4.4 72.8 1.0
C2D B:HEM580 4.4 71.6 1.0
CB B:ALA303 4.5 61.9 1.0
O B:ALA303 4.5 61.5 1.0
CG2 B:VAL135 4.5 68.3 1.0
F1 B:VOR590 4.7 68.0 1.0
CD2 B:PHE130 4.8 75.5 1.0
OH B:TYR136 4.8 70.8 1.0
C1D B:HEM580 4.8 69.1 1.0
CHD B:HEM580 4.9 64.9 1.0
C B:ALA303 4.9 58.9 1.0

Reference:

T.Y.Hargrove, Z.Warwzak, D.C.Lamb, F.P.Guengerich, G.I.Lepesheva. Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (CYP51B) From Aspergillus Fumigatus and Molecular Basis For the Development of Antifungal Drugs J.Biol.Chem. V. 290 23916 2015.
ISSN: ISSN 0021-9258
PubMed: 26269599
DOI: 10.1074/JBC.M115.677310
Page generated: Thu Aug 1 06:15:10 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